SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing GFF2185 Psest_2230 Pyruvate/2-oxoglutarate dehydrogenase complex, dihydrolipoamide dehydrogenase (E3) component, and related enzymes to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

3o0hB Crystal structure of glutathione reductase from bartonella henselae
47% identity, 100% coverage: 2:452/452 of query aligns to 1:451/459 of 3o0hB

query
sites
3o0hB

A

S

Y

F

D

D

F

F

D

D

L

L

F

F

V

V

I
|
I

G
|
G

A

S

G
|
G

S
|
S

G
|
G

G

G

V

V

R

R

A

A

R

R

F

L

A

A

A

G

G

A

F

L

G

G

A

K

R

R

V

V

A

A

V

I

A
|
A

E
|
E

S
x
E

R

Y

Y

R

L
x
I

G

G

T
|
T

C
|
C

V

V

N

I

V

R

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

Y

V

F

Y

Y

G

A

A

S

H

Q

Y

Y

A

A

E

Q

D

E

I

F

G

S

Q

K

A

S

Q

I

G

G

Y

F

G

G

W

W

T

K

I

Y

D

A

G
x
D

A
x
P

T

I

F

F

D

N

W

W

N

E

R

K

L

L

I

V

A

A

N

A

K

K

D

N

R

K

E

E

I

I

Q

S

R

R

L

L

N

E

G

G

I

L

Y

Y

R

R

S

E

I

G

L

L

V

Q

D

N

S

S

G

N

V

V

T

H

L

I

L

Y

Q

E

A

S

H
x
R

A
|
A

R

V

L

F

V

V

D

D

A

E

H

H

T

T

V

L

E

E

-

L

-

S

V

V

E

T

G

G

K

E

R

R

Y

I

S

S

A

A

E

E

H

K

I

I

L

L

I

I

A

A

T
|
T

G
|
G

G

A

W

K

P

I

H

V

V

S

P

N

E

S

I

I

A

K

G

G

R

S

E

D

H

L

A

C

I

L

T

T

S

S

N

N

E

E

A

I

F

F

Y

D

L

L

E

E

S

K

L

L

P

P

R

K

R

S

V

I

L

V

V

I

V

V

G

G

Y
|
Y

I

I

A

G

V

V

E
|
E

F

F

A

A

S

N

I

I

F

F

H

H

G

G

C

L

G

G

A

V

D

K

T

T

K

T

L

L

Y

H

R

R

G

G

E

D

L

L

F

I

L

L

R

R

G

N

F

F

D

D

G

Y

S

D

L

L

R

R

D

Q

H

L

L

L

K

N

D

D

E

A

M

M

I

V

K

A

K

K

G

G

V

I

D

S

L

I

Q

I

F

Y

N

E

A

A

D

T

I

V

V

S

H

Q

I

V

D

-

K

Q

Q

S

P

T

D

E

G

N

S

C

L

Y

L

N

A

V

T

V

L

L

E

T

D

N

G

G

R

Q

T

T

L

I

E

C

A

A

D

D

C

R

I

V

F

M

Y

L

A

A

T

T

G

G

R
|
R

R

V

P

P

M
x
N

L

T

D

T

N

G

L

L

G

G

L

L

E

E

Q

R

A

A

G

G

V

V

A

K

L

V

D

N

A

E

R

F

G

G

F

A

I

V

A

V

V

V

D

D

D

E

E

K

Y

M

R

T

T

T

S

N

V

V

S

S

S

H

I

I

L

W

A

A

I

V

G
|
G

D
|
D

V

V

I

T

G

G

R

H

I

I

Q
|
Q

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

H

E

D

G

A

M

M

A

C

V

F

A

V

R

K

R

N

L

A

F

F

K

E

P

N

E

T

Q

S

Y

T

R

T

K

P

V

-

D

D

Y

Y

A

D

T

L

I

I

P

T

T

T

A

A

V

V

F

F

S

S

L

Q

P

P

N

E

M

I

A

G

T

T

V

V

G

G

L

L

T

S

E

E

E

D

A

A

R

L

E

H

K

R

G

Y

Y

K

K

R

V

V

T

E

I

I

F

Y

E

R

S

T

R

V

F

F

R

R

P

P

M

M

K

R

L

N

T

V

M

L

T

S

D

G

S

S

L

P

E

E

R

K

S

M

L

F

M

M

K

K

L

L

V

V

D

D

A

G

E

E

T

S

D

R

R

I

V

V

L

V

G

G

C

A

H

H

M

V

A

L

G

G

P

E

E

N

A

A

G

G

E

E

I

I

I

A

Q

Q

G

L

L

I

A

G

V

I

A

S

L

L

K

K

A

G

G

K

A

L

T

T

K

K

Q

D

V

I

F

F

D

D

E

K

T

T

M

M

G
x
A

I

V

H
|
H

P

P

T

T

A

M

A

S

E
|
E

E

E

F

L

V

V

T

T

M

M

R

Y

T

K

P

P

A

S

A

Y

I

V

active site: S13 (= S14), I37 (≠ L38), C41 (= C42), C46 (= C47), K49 (= K50), D74 (≠ G75), P75 (≠ A76), Y177 (= Y176), E181 (= E180), I314 (≠ L314), A433 (≠ G434), H435 (= H436), E440 (= E441)
binding flavin-adenine dinucleotide: I9 (= I10), G10 (= G11), G12 (= G13), S13 (= S14), G14 (= G15), A32 (= A33), E33 (= E34), E34 (≠ S35), T40 (= T41), C41 (= C42), G45 (= G46), C46 (= C47), K49 (= K50), R112 (≠ H113), A113 (= A114), T139 (= T138), G140 (= G139), Y177 (= Y176), R262 (= R262), N265 (≠ M265), G301 (= G301), D302 (= D302), Q308 (= Q308), L309 (= L309), T310 (= T310)

Sites not aligning to the query:

active site: 459

D0VWY5 Glutathione amide reductase; GAR; EC 1.8.1.16 from Marichromatium gracile (Chromatium gracile) (see 2 papers)
44% identity, 99% coverage: 1:449/452 of query aligns to 1:450/463 of D0VWY5

query
sites
D0VWY5

M
|
M

A
x
T

Y
x
Q

D
x
H

F
|
F

D
|
D

L
|
L

F
x
I

V
x
A

I
|
I

G
|
G

A
x
G

G
|
G

S
|
S

G
|
G

V
x
L

R
x
A

A
x
V

A
|
A

R
x
E

F
x
K

A
|
A

G
x
A

F
|
F

G
|
G

A
x
K

R
|
R

V
|
V

A
|
A

V
x
L

A
x
I

E
|
E

S
|
S

R
x
K

Y
x
A

L
|
L

G
|
G

T
|
T

C
|
C

V
|
V

N
|
N

V
|
V

G
|
G

C
|
C

V
|
V

P
|
P

K
|
K

L
x
V

L
x
M

V
x
W

Y
|
Y

G
x
A

A
x
S

H
|
H

Y
x
L

A
|
A

E
|
E

D
x
A

I
x
V

G
x
R

Q
x
D

A
|
A

Q
x
P

G
|
G

Y
x
F

G
|
G

W
x
V

T
x
Q

I
x
A

D
x
S

G
|
G

A
x
G

T
|
T

F
x
L

D
|
D

W
|
W

N
x
P

R
|
R

L
|
L

I
x
V

A
|
A

N
x
G

K
x
R

D
|
D

R
|
R

E
x
Y

I
|
I

Q
x
G

R
x
A

L
x
I

N
|
N

G
x
S

I
x
F

Y
x
W

R
x
D

S
x
G

I
x
Y

L
x
V

V
x
E

D
x
R

S
x
L

G
|
G

V
x
I

T
|
T

L
x
R

L
x
V

Q
x
D

A
x
G

H
|
H

A
|
A

R
|
R

L
x
F

V
|
V

D
|
D

A
|
A

H
|
H

T
|
T

V
x
I

E
|
E

V
|
V

E
|
E

G
|
G

K
x
Q

R
|
R

Y
x
L

S
|
S

A
|
A

E
x
D

H
|
H

I
|
I

L
x
V

I
|
I

A
|
A

T
|
T

G
|
G

W
x
R

P
|
P

H
x
I

V
|
V

P
|
P

E
x
R

I
x
L

A
x
P

G
|
G

R
x
A

E
|
E

H
x
L

A
x
G

I
|
I

T
|
T

S
|
S

N
x
D

E
x
G

A
x
F

F
|
F

Y
x
A

L
|
L

E
x
Q

S
x
Q

L
x
Q

P
|
P

R
x
K

R
|
R

V
|
V

L
x
A

V
x
I

G
|
G

G
x
A

G
|
G

Y
|
Y

I
|
I

A
x
G

V
x
I

E
|
E

F
x
L

A
|
A

S
x
G

I
x
L

F
x
L

H
x
R

G
x
S

C
x
F

G
|
G

A
x
S

D
x
E

T
x
V

K
x
T

L
x
V

Y
x
A

R
x
L

G
x
E

E
x
D

L
x
R

F
x
L

L
|
L

R
x
F

G
x
Q

F
|
F

D
|
D

G
x
P

S
x
L

L
|
L

R
x
S

D
x
A

H
x
T

L
|
L

K
x
A

D
x
E

E
x
N

M
|
M

I
x
H

K
x
A

K
x
Q

G
|
G

V
x
I

D
x
E

L
x
T

Q
x
H

F
x
L

N
x
E

A
x
F

D
x
A

I
x
V

V
x
A

H
x
A

I
x
L

D
x
E

K
x
R

Q
x
D

P
x
A

D
x
Q

G
|
G

S
x
T

L
x
T

L
|
L

A
x
V

T
x
A

L

-

E
x
Q

D
|
D

G
|
G

R
x
T

T
x
R

L
|
L

E
|
E

A
x
G

-
x
F

D
|
D

C
x
S

I
x
V

F
x
I

Y
x
W

A
|
A

T
x
V

G
|
G

R
|
R

R
x
A

P
|
P

M
x
N

L
x
T

D
x
R

N
x
D

L
|
L

G
|
G

L
|
L

E
|
E

Q
x
A

A
|
A

G
|
G

V
x
I

A
x
E

L
x
V

D
x
Q

A
x
S

R
x
N

G
|
G

F
x
M

I
x
V

A
x
P

V
x
T

D
|
D

D
x
A

E
x
Y

Y
x
Q

R
x
N

T
|
T

S
x
N

V
|
V

S
x
P

S
x
G

I
x
V

L
x
Y

A
|
A

I
x
L

G
|
G

D
|
D

V
x
I

I
x
T

G
|
G

R
|
R

I
x
D

Q
|
Q

L
|
L

T
|
T

P
|
P

V
|
V

A
|
A

L
x
I

A
|
A

E
x
A

G
|
G

M
x
R

A
x
R

V
x
L

A
|
A

R
x
E

R
|
R

L
|
L

F
|
F

K
x
D

P
x
G

E
x
Q

Q
x
S

Y
x
E

R
|
R

K
|
K

V
x
L

D
|
D

Y
|
Y

A
x
D

T
x
N

I
|
I

P
|
P

T
|
T

A
x
V

V
|
V

F
|
F

S
x
A

L
x
H

P
|
P

N
x
P

M
x
L

A
x
S

T
x
K

V
|
V

G
|
G

L
|
L

T
x
S

E
|
E

E
x
P

E
|
E

A
|
A

R
|
R

E
|
E

K
x
R

-
x
L

G
|
G

Y
x
D

K
x
V

V
x
L

T
|
T

I
x
V

F
x
Y

E
|
E

S
x
T

R
x
S

F
|
F

R
x
T

P
|
P

M
|
M

K
x
R

L
x
Y

T
x
A

M
x
L

T
x
N

D
x
E

S
x
H

L
x
G

E
x
P

R
x
K

S
x
T

L
x
A

M
|
M

K
|
K

L
|
L

V
|
V

V
x
C

D
x
A

A
x
G

E
x
P

T
x
E

D
x
Q

R
|
R

V
|
V

L
x
V

G
|
G

C
x
V

H
|
H

M
x
V

A
x
I

G
|
G

P
x
D

E
x
G

A
|
A

G
x
D

E
|
E

I
x
M

I
x
L

Q
|
Q

G
|
G

L
x
F

A
|
A

V
|
V

A
|
A

L
x
V

K
|
K

A
x
M

G
|
G

A
|
A

T
|
T

K
|
K

Q
x
A

V
x
D

F
|
F

D
|
D

E
x
N

T
|
T

M
x
V

G
x
A

I
|
I

H
|
H

P
|
P

T
x
G

A
x
S

A
|
A

E
|
E

F
x
L

V
|
V

T
|
T

M
x
L

R
x
K

T
x
E

P
|
P

M1 (= M1) modified: Initiator methionine, Removed
T2 (≠ A2) binding
Q3 (≠ Y3) binding
H4 (≠ D4) binding
SG 14:15 (= SG 14:15) binding
E34 (= E34) binding
T41 (= T41) binding
C42 (= C42) modified: Disulfide link with 47, Redox-active
C47 (= C47) modified: Disulfide link with 42, Redox-active
K50 (= K50) binding ; binding
HA 113:114 (= HA 113:114) binding
174:180 (vs. 174:180, 57% identical) binding
LE 197:198 (≠ RG 197:198) binding
V230 (≠ I230) binding
G261 (= G261) binding
D302 (= D302) binding
Q308 (= Q308) binding
QLT 308:310 (= QLT 308:310) binding
V341 (≠ A341) binding
H437 (= H436) active site, Proton acceptor; binding

Sites not aligning to the query:

2:463 modified: mature protein, Glutathione amide reductase

2rabA Structure of glutathione amide reductase from chromatium gracile in complex with NAD (see paper)
44% identity, 98% coverage: 5:449/452 of query aligns to 4:446/451 of 2rabA

query
sites
2rabA

F

F

D

D

L

L

F

I

V

A

I

I

G
|
G

A

G

G
|
G

S
|
S

G
|
G

G

G

V

L

R

A

A

V

A

A

R

E

F

K

A

A

G

A

F

F

G

G

A

K

R

R

V

V

A

A

V

L

A
x
I

E
|
E

S
|
S

R

K

Y

A

L
|
L

G

G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

Y

G

A

A

S

H

H

Y

L

A

A

E

E

D

A

I

V

G

R

Q

D

A

A

Q

P

G

G

Y

F

G

G

W

-

T

-

I

V

D

Q

G

A

A

S

T

T

F

L

D

D

W

W

N

P

R

R

L

L

I

V

A

A

N

G

K

R

D

D

R

R

E

Y

I

I

Q

G

R

A

L

I

N

N

G

S

I

F

Y

W

R

D

S

G

I

Y

L

V

V

E

D

R

S

L

G

G

V

I

T

T

L

R

L

V

Q

D

A

G

H
|
H

A
|
A

R

R

L

F

V

V

D

D

A

A

H

H

T

T

V

I

E

E

V

V

E

E

G

G

K

Q

R

R

Y

L

S

S

A

A

E

D

H

H

I

I

L

V

I

I

A

A

T
|
T

G
|
G

G

G

W

R

P

P

H

I

V

V

P

P

E

R

I

L

A

P

G

G

R

A

E

E

H

L

A

G

I

I

T

T

S

S

N

D

E

G

A

F

F

F

Y

A

L

L

E

Q

S

Q

L

Q

P

P

R

K

R

R

V

V

L

A

V

I

V
x
I

G

G

G

A

G
|
G

Y
|
Y

I
|
I

A

G

V

I

E
|
E

F

L

A

A

S

G

I

L

F

L

H

R

G

S

C

F

G

G

A

S

D

E

T

V

K

T

L

V

Y
x
A

R
x
L

G
x
E

E

D

L

R

F

L

L

L

R

F

G

Q

F

F

D

D

G

P

S

L

L

L

R

S

D

A

H

T

L

L

K

A

D

E

E

N

M

M

I

H

K

A

K

Q

G

G

V

I

D

E

L

T

Q

H

F

L

N

E

A

F

D

A

I
x
V

V

A

H

A

I

L

D

E

K

R

Q

D

P

A

D

Q

G

G

S

T

L

T

L

L

A

V

T

A

L

-

E

Q

D

D

G

G

R

T

T

R

L

L

E

G

A

F

D

D

C

S

I

V

F

I

Y

W

A

A

T
x
V

G
|
G

R
|
R

R

A

P

P

M

N

L

T

D

R

N

D

L

L

G

G

L

L

E

E

Q

A

A

A

G

G

V

I

A

E

L

V

D

Q

A

S

R

N

G

G

F

M

I

V

A

P

V

T

D

D

D

A

E

Y

Y

Q

R

N

T

T

S

N

V

V

S

P

S

G

I

V

L

Y

A

A

I

L

G
|
G

D
|
D

V

I

I

T

G

G

R

R

I

D

Q
|
Q

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

A

E

A

G

G

M

R

A

R

V

L

A

A

R

E

R

R

L

L

F

F

K

D

P

G

E

Q

Q

S

Y

E

R

R

K

K

V

L

D

D

Y

Y

A

D

T

N

I

I

P

P

T

T

A
x
V

V

V

F

F

S

A

L

H

P

P

N

P

M

L

A

S

T

K

V

V

G

G

L

L

T

S

E

E

E

P

E

E

A

A

R

R

E

E

K

R

-

L

G

G

Y

D

K

V

V

L

T

T

I

V

F

Y

E

E

S

T

R

S

F

F

R

T

P

P

M

M

K

R

L

Y

T

A

M

L

T

N

D

E

S

H

L

G

E

P

R

K

S

T

L

A

M

M

K

K

L

L

V

V

V

C

D

A

A

G

E

P

T

E

D

Q

R

R

V

V

L

V

G

G

C

V

H

H

M

V

A

I

G

G

P

D

E

G

A

A

G

D

E

E

I

M

I

L

Q

Q

G

G

L

F

A

A

V

V

A

A

L

V

K

K

A

M

G

G

A

A

T

T

K

K

Q

A

V

D

F

F

D

D

E

N

T

T

M

V

G
x
A

I

I

H
|
H

P

P

T

G

A

S

A

A

E
|
E

E

E

F

L

V

V

T

T

M

L

R

K

T

E

P

P

active site: S13 (= S14), L37 (= L38), C41 (= C42), C46 (= C47), K49 (= K50), Y173 (= Y176), E177 (= E180), I310 (≠ L314), A431 (≠ G434), H433 (= H436), E438 (= E441)
binding flavin-adenine dinucleotide: G10 (= G11), G12 (= G13), S13 (= S14), G14 (= G15), I32 (≠ A33), E33 (= E34), S34 (= S35), T40 (= T41), G45 (= G46), C46 (= C47), K49 (= K50), H110 (= H113), A111 (= A114), T135 (= T138), G136 (= G139), R258 (= R262), G297 (= G301), D298 (= D302), Q304 (= Q308), L305 (= L309), T306 (= T310)
binding nicotinamide-adenine-dinucleotide: K49 (= K50), I169 (≠ V172), G172 (= G175), Y173 (= Y176), I174 (= I177), E177 (= E180), A193 (≠ Y196), L194 (≠ R197), E195 (≠ G198), V227 (≠ I230), V256 (≠ T260), G257 (= G261), Q304 (= Q308), V337 (≠ A341)

2r9zB Glutathione amide reductase from chromatium gracile (see paper)
44% identity, 98% coverage: 5:449/452 of query aligns to 4:448/453 of 2r9zB

query
sites
2r9zB

F

F

D

D

L

L

F

I

V

A

I

I

G

G

A

G

G
|
G

S
|
S

G
|
G

G

G

V

L

R

A

A

V

A

A

R

E

F

K

A

A

G

A

F

F

G

G

A

K

R

R

V

V

A

A

V

L

A
x
I

E
|
E

S
|
S

R

K

Y

A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

Y

G

A

A

S

H

H

Y

L

A

A

E

E

D

A

I

V

G

R

Q

D

A

A

Q

P

G

G

Y

F

G

G

W

V

T

Q

I

A

D

S

G
|
G

A

-

T

T

F

L

D

D

W

W

N

P

R

R

L

L

I

V

A

A

N

G

K

R

D

D

R

R

E

Y

I

I

Q

G

R

A

L

I

N

N

G

S

I

F

Y

W

R

D

S

G

I

Y

L

V

V

E

D

R

S

L

G

G

V

I

T

T

L

R

L

V

Q

D

A

G

H
|
H

A
|
A

R

R

L

F

V

V

D

D

A

A

H

H

T

T

V

I

E

E

V

V

E

E

G

G

K

Q

R

R

Y

L

S

S

A

A

E

D

H

H

I

I

L

V

I

I

A

A

T
|
T

G
|
G

G

G

W

R

P

P

H

I

V

V

P

P

E

R

I

L

A

P

G

G

R

A

E

E

H

L

A

G

I

I

T

T

S

S

N

D

E

G

A

F

F

F

Y

A

L

L

E

Q

S

Q

L

Q

P

P

R

K

R

R

V

V

L

A

V

I

G

G

G

A

G

G

Y
|
Y

I
|
I

A

G

V

I

E
|
E

F

L

A

A

S

G

I

L

F

L

H

R

G

S

C

F

G

G

A

S

D

E

T

V

K

T

L

V

Y

A

R

L

G

E

E

D

L

R

F

L

L

L

R

F

G

Q

F

F

D

D

G

P

S

L

L

L

R

S

D

A

H

T

L

L

K

A

D

E

E

N

M

M

I

H

K

A

K

Q

G

G

V

I

D

E

L

T

Q

H

F

L

N

E

A

F

D

A

I

V

V

A

H

A

I

L

D

E

K

R

Q

D

P

A

D

Q

G

G

S

T

L

T

L

L

A

V

T

A

L

-

E

Q

D

D

G

G

R

T

T

R

L

L

E

E

A

G

-

F

D

D

C

S

I

V

F

I

Y

W

A

A

T

V

G

G

R
|
R

R

A

P

P

M

N

L

T

D

R

N

D

L

L

G

G

L

L

E

E

Q

A

A

A

G

G

V

I

A

E

L

V

D

Q

A

S

R

N

G

G

F

M

I

V

A

P

V

T

D

D

D

A

E

Y

Y

Q

R

N

T

T

S

N

V

V

S

P

S

G

I

V

L

Y

A

A

I

L

G
|
G

D
|
D

V

I

I

T

G

G

R

R

I

D

Q
|
Q

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

A

E

A

G

G

M

R

A

R

V

L

A

A

R

E

R

R

L

L

F

F

K

D

P

G

E

Q

Q

S

Y

E

R

R

K

K

V

L

D

D

Y

Y

A

D

T

N

I

I

P

P

T

T

A

V

V

V

F

F

S

A

L

H

P

P

N

P

M

L

A

S

T

K

V

V

G

G

L

L

T

S

E

E

E

P

E

E

A

A

R

R

E

E

K

R

-

L

G

G

Y

D

K

V

V

L

T

T

I

V

F

Y

E

E

S

T

R

S

F

F

R

T

P

P

M

M

K

R

L

Y

T

A

M

L

T

N

D

E

S

H

L

G

E

P

R

K

S

T

L

A

M

M

K

K

L

L

V

V

V

C

D

A

A

G

E

P

T

E

D

Q

R

R

V

V

L

V

G

G

C

V

H

H

M

V

A

I

G

G

P

D

E

G

A

A

G

D

E

E

I

M

I

L

Q

Q

G

G

L

F

A

A

V

V

A

A

L

V

K

K

A

M

G

G

A

A

T

T

K

K

Q

A

V

D

F

F

D

D

E

N

T

T

M

V

G
x
A

I

I

H
|
H

P

P

T

G

A

S

A

A

E
|
E

E

E

F

L

V

V

T

T

M

L

R

K

T

E

P

P

active site: S13 (= S14), L37 (= L38), C41 (= C42), C46 (= C47), K49 (= K50), G74 (= G75), Y174 (= Y176), E178 (= E180), I312 (≠ L314), A433 (≠ G434), H435 (= H436), E440 (= E441)
binding flavin-adenine dinucleotide: G12 (= G13), S13 (= S14), G14 (= G15), I32 (≠ A33), E33 (= E34), S34 (= S35), G39 (= G40), T40 (= T41), C41 (= C42), G45 (= G46), C46 (= C47), K49 (= K50), H111 (= H113), A112 (= A114), T136 (= T138), G137 (= G139), I175 (= I177), R260 (= R262), G299 (= G301), D300 (= D302), Q306 (= Q308), L307 (= L309), T308 (= T310)

4dnaA Crystal structure of putative glutathione reductase from sinorhizobium meliloti 1021
47% identity, 99% coverage: 2:450/452 of query aligns to 1:451/461 of 4dnaA

query
sites
4dnaA

A

A

Y

F

D

D

F

Y

D

D

L

L

F

F

V

V

I
|
I

G
|
G

A
x
G

G
|
G

S

S

G
|
G

G

G

V

V

R

R

A

S

A

G

R

R

F

L

A

A

G

A

F

L

G

G

A

K

R

K

V

V

A

A

V

I

A

A

E
|
E

S
x
E

R

F

Y

R

L
x
Y

G

G

G
|
G

T
|
T

C
|
C

V

V

N

I

V

R

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

Y

V

V

Y

Y

G

A

A

S

H

Q

Y

F

A

A

E

E

D

H

I

F

G

E

Q

D

A

A

Q

A

G

G

Y

F

G

G

W

W

T

T

I

V

D

G

G

E

A

S

T

R

F

F

D

D

W

W

N

A

R

K

L

L

I

V

A

A

N

A

K

K

D

E

R

Q

E

E

I

I

Q

A

R

R

L

L

N

E

G

G

I

L

Y

Y

R

R

S

K

I

G

L

L

V

A

D

N

S

A

G

G

V

A

T

E

L

I

L

L

Q

D

A

T

H
x
R

A
|
A

R

E

L

L

V

A

D

G

A

P

H

N

T

T

V

V

E

K

V

L

-

L

-

A

E

S

G

G

K

K

R

T

Y

V

S

T

A

A

E

E

H

R

I

I

L

V

I

I

A

A

T
x
V

G
|
G

G

G

W

H

P

P

H

S

V

P

P

H

E

D

-

A

I

L

A

P

G

G

R

H

E

E

H

L

A

C

I

I

T

T

S

S

N

N

E

E

A

A

F

F

Y

D

L

L

E

P

S

A

L

L

P

P

R

E

R

S

V

I

L

L

V

I

V

A

G

G

Y
|
Y

I

I

A

A

V

V

E
|
E

F

F

A

A

S

N

I

I

F

F

H

H

G

G

C

L

G

G

A

V

D

K

T

T

K

T

L

L

L

I

Y

Y

R

R

G

G

E

K

L

E

F

I

L

L

R

S

G

R

F

F

D

D

G

Q

S

D

L

M

R

R

D

R

H

G

L

L

K

H

D

A

E

A

M

M

I

E

K

E

K

K

G

G

V

I

D

R

L

I

Q

L

F

C

N

E

A

D

D

I

I

I

V

Q

H

S

I

V

D

S

K

A

Q

D

P

A

D

D

G

G

S

R

L

R

L

V

A

A

T

T

L

T

E

M

D

K

G

H

R

G

T

E

L

I

E

V

A

A

D

D

C

Q

I

V

F

M

Y

L

A

A

T

L

G

G

R
|
R

R

M

P

P

M

N

L

T

D

N

N

G

L

L

G

G

L

L

E

E

Q

A

A

A

G

G

V

V

A

R

L

T

D

N

A

E

R

L

G

G

F

A

I

I

A

I

V

V

D

D

D

A

E

F

Y

S

R

R

T

T

S

S

V

T

S

P

S

G

I

I

L

Y

A

A

I

L

G
|
G

D
|
D

V

V

I

T

G

D

R

R

I

V

Q
|
Q

L
|
L

T
|
T

P

P

V

V

A

A

L

I

A

H

E

E

G

A

M

M

A

C

V

F

A

I

R

E

R

T

L

E

F

Y

K

K

P

-

E

N

Q

N

Y

P

R

T

K

S

V

P

D

D

Y

H

A

D

T

L

I

I

P

A

T

T

A

A

V

V

F

F

S

S

L

Q

P

P

N

E

M

I

A

G

T

T

V

V

G

G

L

I

T

T

E

E

A

A

R

A

E

R

K

K

G

F

Y

Q

K

E

V

I

T

E

I

V

F

Y

E

R

S

A

R

E

F

F

R

R

P

P

M

M

K

K

L

A

T

T

M

L

T

S

D

G

S

R

L

K

E

E

R

K

S

T

L

I

M

M

K

K

L

L

V

V

D

N

A

A

E

A

T

D

D

R

R

K

V

V

L

V

G

G

C

A

H

H

M

I

A

L

G

G

P

H

E

D

A

A

G

G

E

E

I

M

I

A

Q

Q

G

L

L

L

A

G

V

I

A

S

L

L

K

R

A

A

G

G

A

C

T

T

K

K

Q

D

V

D

F

F

D

D

E

R

T

T

M

M

G
x
A

I

V

H
|
H

P

P

T

T

A

A

E
|
E

E

E

F

L

V

V

T

T

M

M

R

Y

T

Q

P

P

A

S

active site: Y37 (≠ L38), C41 (= C42), C46 (= C47), K49 (= K50), Y178 (= Y176), E182 (= E180), A435 (≠ G434), H437 (= H436), E442 (= E441)
binding flavin-adenine dinucleotide: I9 (= I10), G10 (= G11), G11 (≠ A12), G12 (= G13), G14 (= G15), E33 (= E34), E34 (≠ S35), G39 (= G40), T40 (= T41), C41 (= C42), G45 (= G46), C46 (= C47), K49 (= K50), R112 (≠ H113), A113 (= A114), V139 (≠ T138), G140 (= G139), Y178 (= Y176), R264 (= R262), G303 (= G301), D304 (= D302), Q310 (= Q308), L311 (= L309), T312 (= T310)

Sites not aligning to the query:

active site: 461

6n7fA 1.90 angstrom resolution crystal structure of glutathione reductase from streptococcus pyogenes in complex with fad.
44% identity, 99% coverage: 1:447/452 of query aligns to 2:451/451 of 6n7fA

query
sites
6n7fA

M

M

A

V

Y

I

D

P

F

Y

D

D

L

Y

F

I

V

V

I
|
I

G
|
G

A

G

G
|
G

S
|
S

G
x
A

G

G

V

I

R

A

A

S

A

A

R

N

F

R

A

A

G

M

F

H

G

G

A

A

R

K

V

V

A

L

V

L

A
|
A

E
|
E

S
x
G

R
x
K

Y

E

L

I

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

L

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

Y

G

G

A

A

H

Q

Y

V

A

A

E

D

D

I

I

L

G

G

Q

T

-

Y

A

A

Q

K

G

D

Y

Y

G

G

W

F

T

D

I

F

D

K

G

E

A

K

T

A

F

F

D

D

W

F

N

K

R

Q

L

L

I

K

A

A

N

N

K

R

D

Q

R

A

E

Y

I

I

Q

D

R

R

L

I

N

H

G

A

I

S

Y

Y

R

E

S

R

I

G

L

F

V

E

D

Q

S

N

G

G

V

V

T

D

L

R

L

I

Q

Y

A

D

H
x
Y

A
|
A

R

V

L

F

V

K

D

D

A

A

H

H

T

T

V

V

E

E

V

I

E

A

G

G

K

Q

R

L

Y

Y

S

T

A

A

E

P

H

H

I

I

L

L

I

I

A

A

T
|
T

G
|
G

G

G

W

H

P

P

H

V

V

F

P

P

E

D

I

I

A

E

G

G

R

A

E

Q

H

Y

A

G

I

I

T

S

S

S

N

D

E

G

A

F

F

F

Y

A

L

L

E

D

S

E

L

V

P

P

R

K

R

R

V

T

L

A

V

V

G

G

G

A

G

G

Y
|
Y

I
|
I

A

A

V

V

E
|
E

F

L

A

A

S

G

I

V

F

L

H

H

G

A

C

L

G

G

A

S

D

K

T

T

K

D

L

L

L

F

Y

I

R

R

G

H

E

D

L

R

F

P

L

L

R

R

G

S

F

F

D

D

G

K

S

T

L

I

R

V

D

D

H

V

L

L

K

V

D

D

E

E

M

M

I

A

K

V

K

N

G

G

V

P

D

R

L

L

Q

H

F

T

N

H

A

A

D

E

I

V

V

A

H

K

I

V

D

V

K

K

Q

N

P

T

D

D

G

E

S

S

L

L

L

T

A

L

T

Y

L

L

E

K

D

D

G

G

R

Q

T

E

L

V

E

E

A

V

D

D

C

Q

I

L

F

I

Y

W

A

A

T

I

G

G

R
|
R

R

K

P

P

M

N

L

L

D

E

N
x
G

L

F

G

S

L

L

E

D

Q

K

A

T

G

G

V

V

A

T

L

L

D

N

A

D

R

K

G

G

F

Y

I

I

A

E

V

T

D

D

D

A

E

Y

Y

E

R

N

T

T

S

S

V

V

S

K

S

G

I

I

L

Y

A

A

I

V

G
|
G

D
|
D

V

V

I

N

G

G

R

K

I

L

Q

A

L
|
L

T
|
T

P

P

V

V

A

A

L

V

A

A

E

A

G

G

M

R

A

R

V

L

A

S

R

E

R

R

L

L

F

F

K

N

P

G

E

K

Q

T

Y

D

R

E

K

K

V

L

D

D

Y

Y

A

Q

T

N

I

V

P

A

T

T

A

V

V

I

F

F

S

S

L

H

P

P

N

V

M

I

A

G

T

S

V

V

G

G

L

L

T

S

E

E

E

A

A

A

-

V

R

K

E

Q

K

Y

G

G

Y

Q

K

E

-

A

V

V

T

K

I

T

F

Y

E

Q

S

S

R

R

F

F

R

T

P

S

M

M

K

F

L

T

T

A

M

I

T

T

D

N

S

H

L

R

E

Q

R

P

S

C

L

L

M

M

K

K

L

L

V

V

V

T

D

V

A

G

E

D

T

T

D

E

R

K

V

I

L

V

G

G

C

L

H

H

M

G

A

I

G

G

P

Y

E

G

A

V

G

D

E

E

I

M

I

I

Q

Q

G

G

L

F

A

A

V

V

A

A

L

I

K

K

A

M

G

G

A

A

T

T

K

K

Q

A

V

D

F

F

D

D

E

N

T

T

M

V

G

A

I

I

H
|
H

P

P

T

T

A

G

A

S

E
|
E

E

E

F

F

V

V

T

T

M

M

R

R

active site: C43 (= C42), C48 (= C47), K51 (= K50), Y178 (= Y176), E182 (= E180), H440 (= H436), E445 (= E441)
binding flavin-adenine dinucleotide: I11 (= I10), G12 (= G11), G14 (= G13), S15 (= S14), A16 (≠ G15), A34 (= A33), E35 (= E34), G36 (≠ S35), K37 (≠ R36), G41 (= G40), T42 (= T41), C43 (= C42), G47 (= G46), C48 (= C47), K51 (= K50), Y115 (≠ H113), A116 (= A114), T140 (= T138), G141 (= G139), Y178 (= Y176), I179 (= I177), R264 (= R262), G303 (= G301), D304 (= D302), L311 (= L309), T312 (= T310)
binding riboflavin: G36 (≠ S35), K37 (≠ R36), Y115 (≠ H113), G270 (≠ N268)

1gerB The structure of glutathione reductase from escherichia coli at 1.86 angstroms resolution: comparison with the enzyme from human erythrocytes (see paper)
45% identity, 94% coverage: 23:447/452 of query aligns to 22:449/449 of 1gerB

query
sites
1gerB

A

A

G

M

F

Y

G

G

A

Q

R

K

V

C

A

A

V

L

A

I

E
|
E

S
x
A

R

K

Y

E

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

H

G

A

A

A

H

Q

Y

I

A

R

E

E

D

A

I

I

-

H

-

M

-

Y

G

G

Q

P

A

D

Q

Y

G

G

Y

F

G

D

W

T

T

T

I

I

D

N

G

-

A

-

T

K

F

F

D

N

W

W

N

E

R

T

L

L

I

I

A

A

N

S

K

R

D

T

R

A

E

Y

I

I

Q

D

R

R

L

I

N

H

G

T

I

S

Y

Y

R

E

S

N

I

V

L

L

V

G

D

K

S

N

G

N

V

V

T

D

L

V

L

I

Q

K

A

G

H
x
F

A
|
A

R

R

L

F

V

V

D

D

A

A

H

K

T

T

V

L

E

E

V

V

E

N

G

G

K

E

R

T

Y

I

S

T

A

A

E

D

H

H

I

I

L

L

I

I

A

A

T
|
T

G

G

W

R

P

P

H

S

V

H

P

P

E

D

I

I

A

P

G

G

R

V

E

E

H

Y

A

G

I

I

T

D

S

S

N

D

E

G

A

F

F

F

Y

A

L

L

E

P

S

A

L

L

P

P

R

E

R

R

V

V

L

A

V

V

G

G

G

A

G

G

Y
|
Y

I
|
I

A

A

V

V

E
|
E

F

L

A

A

S

G

I

V

F

I

H

N

G

G

C

L

G

G

A

A

D

K

T

T

K

H

L

L

L

F

Y

V

R

R

G

K

E

H

L

A

F

P

L

L

R

R

G

S

F

F

D

D

G

P

S

M

L

I

R

S

D

E

H

T

L

L

K

V

D

E

E

V

M

M

I

N

K

A

K

E

G

G

V

P

D

Q

L

L

Q

H

F

T

N

N

A

A

D

I

I

P

V

K

H

A

I

V

D

V

K

K

Q

N

P

T

D

D

G

G

S

S

L

L

L

T

A

L

T

E

L

L

E

E

D

D

G

G

R

R

T

S

L

E

E

T

A

V

D

D

C

C

I

L

F

I

Y

W

A

A

T

I

G

G

R
|
R

R

E

P

P

M

A

L

N

D

D

N

N

L

I

G

N

L

L

E

E

Q

A

A

A

G

G

V

V

A

K

L

T

D

N

A

E

R

K

G

G

F

Y

I

I

A

V

V

V

D

D

D

K

E

Y

Y

Q

R

N

T

T

S

N

V

I

S

E

S

G

I

I

L

Y

A

A

I

V

G
|
G

D
|
D

V

N

I

T

G

G

R

A

I

V

Q
x
E

L
|
L

T
|
T

P

P

V

V

A

A

L

V

A

A

E

A

G

G

M

R

A

R

V

L

A

S

R

E

R

R

L

L

F

F

K

N

P

N

E

K

Q

P

Y

D

R

E

K

H

V

L

D

D

Y

Y

A

S

T

N

I

I

P

P

T

T

A

V

V

V

F

F

S

S

L

H

P

P

N

P

M

I

A

G

T

T

V

V

G

G

L

L

T

T

E

E

E

P

E

Q

A

A

R

R

E

E

K

Q

-

Y

-

G

G

D

Y

D

K

Q

V

V

T

K

I

V

F

Y

E

K

S

S

R

S

F

F

R

T

P

A

M

M

K

Y

L

T

T

A

M

V

T

T

D

T

S

H

L

R

E

Q

R

P

S

C

L

R

M

M

K

K

L

L

V

V

V

C

D

V

A

G

E

S

T

E

D

E

R

K

V

I

L

V

G

G

C

I

H

H

M

G

A

I

G

G

P

F

E

G

A

M

G

D

E

E

I

M

I

L

Q

Q

G

G

L

F

A

A

V

V

A

A

L

L

K

K

A

M

G

G

A

A

T

T

K

K

Q

K

V

D

F

F

D

D

E

N

T

T

M

V

G
x
A

I

I

H
|
H

P

P

T

T

A

A

E
|
E

E

E

F

F

V

V

T

T

M

M

R

R

active site: L37 (= L38), C41 (= C42), C46 (= C47), K49 (= K50), Y176 (= Y176), E180 (= E180), A436 (≠ G434), H438 (= H436), E443 (= E441)
binding flavin-adenine dinucleotide: E33 (= E34), A34 (≠ S35), G39 (= G40), T40 (= T41), C41 (= C42), G45 (= G46), C46 (= C47), K49 (= K50), F113 (≠ H113), A114 (= A114), T138 (= T138), Y176 (= Y176), I177 (= I177), R262 (= R262), G301 (= G301), D302 (= D302), E308 (≠ Q308), L309 (= L309), T310 (= T310)

Sites not aligning to the query:

binding flavin-adenine dinucleotide: 9, 10, 12, 13, 14

P06715 Glutathione reductase; GR; GRase; EC 1.8.1.7 from Escherichia coli (strain K12) (see paper)
45% identity, 94% coverage: 23:447/452 of query aligns to 23:450/450 of P06715

query
sites
P06715

A

A

G

M

F

Y

G

G

A

Q

R

K

V

C

A

A

V

L

A

I

E

E

S

A

R

K

Y

E

L

L

G

G

T

T

C
|
C

V

V

N

N

V

V

G

G

C
|
C

V

V

P

P

K

K

L

V

L

M

V

W

Y

H

G

A

A

A

H

Q

Y

I

A

R

E

E

D

A

I

I

-

H

-

M

-

Y

G

G

Q

P

A

D

Q

Y

G

G

Y

F

G

D

W

T

T

T

I

I

D

N

G

-

A

-

T

K

F

F

D

N

W

W

N

E

R

T

L

L

I

I

A

A

N

S

K

R

D

T

R

A

E

Y

I

I

Q

D

R

R

L

I

N

H

G

T

I

S

Y

Y

R

E

S

N

I

V

L

L

V

G

D

K

S

N

G

N

V

V

T

D

L

V

L

I

Q

K

A

G

H

F

A

A

R

R

L

F

V

V

D

D

A

A

H

K

T

T

V

L

E

E

V

V

E

N

G

G

K

E

R

T

Y

I

S

T

A

A

E

D

H

H

I

I

L

L

I

I

A

A

T

T

G

G

W

R

P

P

H

S

V

H

P

P

E

D

I

I

A

P

G

G

R

V

E

E

H

Y

A

G

I

I

T

D

S

S

N

D

E

G

A

F

F

F

Y

A

L

L

E

P

S

A

L

L

P

P

R

E

R

R

V

V

L

A

V

V

G

G

G

A

G

G

Y

Y

I

I

A

A

V

V

E

E

F

L

A

A

S

G

I

V

F

I

H

N

G

G

C

L

G

G

A

A

D

K

T

T

K

H

L

L

L

F

Y

V

R

R

G

K

E

H

L

A

F

P

L

L

R

R

G

S

F

F

D

D

G

P

S

M

L

I

R

S

D

E

H

T

L

L

K

V

D

E

E

V

M

M

I

N

K

A

K

E

G

G

V

P

D

Q

L

L

Q

H

F

T

N

N

A

A

D

I

I

P

V

K

H

A

I

V

D

V

K

K

Q

N

P

T

D

D

G

G

S

S

L

L

L

T

A

L

T

E

L

L

E

E

D

D

G

G

R

R

T

S

L

E

E

T

A

V

D

D

C

C

I

L

F

I

Y

W

A

A

T

I

G

G

R

R

R

E

P

P

M

A

L

N

D

D

N

N

L

I

G

N

L

L

E

E

Q

A

A

A

G

G

V

V

A

K

L

T

D

N

A

E

R

K

G

G

F

Y

I

I

A

V

V

V

D

D

D

K

E

Y

Y

Q

R

N

T

T

S

N

V

I

S

E

S

G

I

I

L

Y

A

A

I

V

G

G

D

D

V

N

I

T

G

G

R

A

I

V

Q

E

L

L

T

T

P

P

V

V

A

A

L

V

A

A

E

A

G

G

M

R

A

R

V

L

A

S

R

E

R

R

L

L

F

F

K

N

P

N

E

K

Q

P

Y

D

R

E

K

H

V

L

D

D

Y

Y

A

S

T

N

I

I

P

P

T

T

A

V

V

V

F

F

S

S

L

H

P

P

N

P

M

I

A

G

T

T

V

V

G

G

L

L

T

T

E

E

E

P

E

Q

A

A

R

R

E

E

K

Q

-

Y

-

G

G

D

Y

D

K

Q

V

V

T

K

I

V

F

Y

E

K

S

S

R

S

F

F

R

T

P

A

M

M

K

Y

L

T

T

A

M

V

T

T

D

T

S

H

L

R

E

Q

R

P

S

C

L

R

M

M

K

K

L

L

V

V

V

C

D

V

A

G

E

S

T

E

D

E

R

K

V

I

L

V

G

G

C

I

H

H

M

G

A

I

G

G

P

F

E

G

A

M

G

D

E

E

I

M

I

L

Q

Q

G

G

L

F

A

A

V

V

A

A

L

L

K

K

A

M

G

G

A

A

T

T

K

K

Q

K

V

D

F

F

D

D

E

N

T

T

M

V

G

A

I

I

H

H

P

P

T

T

A

A

E

E

F

F

V

V

T

T

M

M

R

R

C42 (= C42) modified: Disulfide link with 47, Redox-active
C47 (= C47) modified: Disulfide link with 42, Redox-active

1getA Anatomy of an engineered NAD-binding site (see paper)
45% identity, 94% coverage: 23:447/452 of query aligns to 21:448/448 of 1getA

query
sites
1getA

A

A

G

M

F

Y

G

G

A

Q

R

K

V

C

A

A

V

L

A

I

E
|
E

S
x
A

R

K

Y

E

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

H

G

A

A

A

H

Q

Y

I

A

R

E

E

D

A

I

I

-

H

-

M

-

Y

G

G

Q

P

A

D

Q

Y

G

G

Y

F

G

D

W

T

T

T

I

I

D

N

G

-

A

-

T

K

F

F

D

N

W

W

N

E

R

T

L

L

I

I

A

A

N

S

K

R

D

T

R

A

E

Y

I

I

Q

D

R

R

L

I

N

H

G

T

I

S

Y

Y

R

E

S

N

I

V

L

L

V

G

D

K

S

N

G

N

V

V

T

D

L

V

L

I

Q

K

A

G

H
x
F

A
|
A

R

R

L

F

V

V

D

D

A

A

H

K

T

T

V

L

E

E

V

V

E

N

G

G

K

E

R

T

Y

I

S

T

A

A

E

D

H

H

I

I

L

L

I

I

A

A

T
|
T

G

G

W

R

P

P

H

S

V

H

P

P

E

D

I

I

A

P

G

G

R

V

E

E

H

Y

A

G

I

I

T

D

S

S

N

D

E

G

A

F

F

F

Y

A

L

L

E

P

S

A

L

L

P

P

R

E

R

R

V

V

L

A

V

V

G

G

G
x
A

G
|
G

Y
|
Y

I
|
I

A

A

V

V

E
|
E

F

L

A

A

S

G

I

V

F

I

H

N

G

G

C

L

G

G

A

A

D

K

T

T

K

H

L

L

L

F

Y

V

R
|
R

G

K

E

H

L

A

F

P

L

L

R
|
R

G

S

F

F

D

D

G

P

S

M

L

I

R

S

D

E

H

T

L

L

K

V

D

E

E

V

M

M

I

N

K

A

K

E

G

G

V

P

D

Q

L

L

Q

H

F

T

N

N

A

A

D

I

I

P

V

K

H

A

I

V

D

V

K

K

Q

N

P

T

D

D

G

G

S

S

L

L

L

T

A

L

T

E

L

L

E

E

D

D

G

G

R

R

T

S

L

E

E

T

A

V

D

D

C

C

I

L

F

I

Y

W

A

A

T
x
I

G
|
G

R
|
R

R

E

P

P

M

A

L

N

D

D

N

N

L

I

G

N

L

L

E

E

Q

A

A

A

G

G

V

V

A

K

L

T

D

N

A

E

R

K

G

G

F

Y

I

I

A

V

V

V

D

D

D

K

E

Y

Y

Q

R

N

T

T

S

N

V

I

S

E

S

G

I

I

L

Y

A

A

I

V

G
|
G

D
|
D

V

N

I

T

G

G

R

A

I

V

Q
x
E

L
|
L

T
|
T

P

P

V

V

A

A

L

V

A

A

E

A

G

G

M

R

A

R

V

L

A

S

R

E

R

R

L

L

F

F

K

N

P

N

E

K

Q

P

Y

D

R

E

K

H

V

L

D

D

Y

Y

A

S

T

N

I

I

P

P

T

T

A
x
V

V

V

F

F

S

S

L

H

P

P

N

P

M

I

A

G

T

T

V

V

G

G

L

L

T

T

E

E

E

P

E

Q

A

A

R

R

E

E

K

Q

-

Y

-

G

G

D

Y

D

K

Q

V

V

T

K

I

V

F

Y

E

K

S

S

R

S

F

F

R

T

P

A

M

M

K

Y

L

T

T

A

M

V

T

T

D

T

S

H

L

R

E

Q

R

P

S

C

L

R

M

M

K

K

L

L

V

V

V

C

D

V

A

G

E

S

T

E

D

E

R

K

V

I

L

V

G

G

C

I

H

H

M

G

A

I

G

G

P

F

E

G

A

M

G

D

E

E

I

M

I

L

Q

Q

G

G

L

F

A

A

V

V

A

A

L

L

K

K

A

M

G

G

A

A

T

T

K

K

Q

K

V

D

F

F

D

D

E

N

T

T

M

V

G
x
A

I

I

H
|
H

P

P

T

T

A

A

E
|
E

E

E

F

F

V

V

T

T

M

M

R

R

active site: L36 (= L38), C40 (= C42), C45 (= C47), K48 (= K50), Y175 (= Y176), E179 (= E180), A435 (≠ G434), H437 (= H436), E442 (= E441)
binding flavin-adenine dinucleotide: E32 (= E34), A33 (≠ S35), G38 (= G40), T39 (= T41), C40 (= C42), G44 (= G46), C45 (= C47), K48 (= K50), F112 (≠ H113), A113 (= A114), T137 (= T138), I176 (= I177), R261 (= R262), G300 (= G301), D301 (= D302), E307 (≠ Q308), L308 (= L309), T309 (= T310)
binding nadp nicotinamide-adenine-dinucleotide phosphate: A173 (≠ G174), G174 (= G175), Y175 (= Y176), I176 (= I177), E179 (= E180), R196 (= R197), R202 (= R203), I259 (≠ T260), G260 (= G261), E307 (≠ Q308), L308 (= L309), V340 (≠ A341)

Sites not aligning to the query:

binding flavin-adenine dinucleotide: 8, 9, 11, 12

2wpfA Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (ddd00085762) (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 3:477/490 of 2wpfA

query
sites
2wpfA

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G

G

V
x
L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I
x
M

L
x
F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F

F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
|
G

I

V

H
|
H

P

P

T

T

A

S

A

A

E
|
E

E

E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

active site: S16 (= S14), L50 (= L38), C54 (= C42), C59 (= C47), K62 (= K50), G87 (= G75), S88 (≠ A76), F200 (≠ Y176), E204 (= E180), I341 (≠ L314), G461 (= G434), H463 (= H436), E468 (= E441)
binding flavin-adenine dinucleotide: I12 (= I10), G13 (= G11), G15 (= G13), S16 (= S14), V36 (≠ A33), D37 (≠ E34), V38 (≠ S35), A48 (vs. gap), A49 (vs. gap), G52 (= G40), T53 (= T41), C54 (= C42), G58 (= G46), C59 (= C47), K62 (= K50), W128 (≠ H113), G129 (≠ A114), T162 (= T138), G163 (= G139), F200 (≠ Y176), I201 (= I177), R289 (= R262), R292 (≠ M265), G328 (= G301), D329 (= D302), M335 (≠ Q308), L336 (= L309), T337 (= T310)
binding 3-[(4s)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4h)-yl]-n,n-dimethylpropan-1-amine: S16 (= S14), L19 (≠ V17), E20 (≠ R18), W23 (≠ R21), Y112 (= Y98), M115 (≠ I101), F116 (≠ L102)

Sites not aligning to the query:

active site: 487, 488

2wpeA Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (ddd00073359) (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 3:477/490 of 2wpeA

query
sites
2wpeA

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V
x
L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I
x
M

L
x
F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F

F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
|
G

I

V

H
|
H

P

P

T

T

A

S

A

A

E
|
E

E

E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

active site: S16 (= S14), L50 (= L38), C54 (= C42), C59 (= C47), K62 (= K50), G87 (= G75), S88 (≠ A76), F200 (≠ Y176), E204 (= E180), I341 (≠ L314), G461 (= G434), H463 (= H436), E468 (= E441)
binding flavin-adenine dinucleotide: I12 (= I10), G13 (= G11), G15 (= G13), S16 (= S14), G17 (= G15), V36 (≠ A33), D37 (≠ E34), V38 (≠ S35), A48 (vs. gap), A49 (vs. gap), G52 (= G40), T53 (= T41), C54 (= C42), G58 (= G46), C59 (= C47), K62 (= K50), W128 (≠ H113), G129 (≠ A114), T162 (= T138), G163 (= G139), F200 (≠ Y176), R289 (= R262), R292 (≠ M265), G328 (= G301), D329 (= D302), M335 (≠ Q308), L336 (= L309), T337 (= T310)
binding n-{2-[(4s)-6-chloro-2-methyl-4-phenylquinazolin-3(4h)-yl]ethyl}furan-2-carboxamide: L19 (≠ V17), E20 (≠ R18), W23 (≠ R21), Y112 (= Y98), M115 (≠ I101), F116 (≠ L102)

Sites not aligning to the query:

active site: 487, 488

2wp6A Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (ddd00071494) (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 3:477/490 of 2wp6A

query
sites
2wp6A

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V
x
L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S

V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

-

A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I
x
M

L
x
F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F

F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
|
G

I

V

H
|
H

P

P

T

T

A

S

A

A

E
|
E

E

E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

active site: S16 (= S14), L50 (= L38), C54 (= C42), C59 (= C47), K62 (= K50), G87 (= G75), S88 (≠ A76), F200 (≠ Y176), E204 (= E180), I341 (≠ L314), G461 (= G434), H463 (= H436), E468 (= E441)
binding flavin-adenine dinucleotide: I12 (= I10), G13 (= G11), G15 (= G13), S16 (= S14), G17 (= G15), V36 (≠ A33), D37 (≠ E34), A48 (vs. gap), G52 (= G40), T53 (= T41), C54 (= C42), G58 (= G46), C59 (= C47), K62 (= K50), W128 (≠ H113), G129 (≠ A114), T162 (= T138), G163 (= G139), F200 (≠ Y176), I201 (= I177), R289 (= R262), R292 (≠ M265), G328 (= G301), D329 (= D302), M335 (≠ Q308), L336 (= L309), T337 (= T310)
binding (4s)-3-benzyl-6-chloro-2-methyl-4-phenyl-3,4-dihydroquinazoline: L19 (≠ V17), E20 (≠ R18), W23 (≠ R21), Y112 (= Y98), M115 (≠ I101), F116 (≠ L102)

Sites not aligning to the query:

active site: 487, 488

2wowA Trypanosoma brucei trypanothione reductase with NADP and trypanothione bound (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 3:477/490 of 2wowA

query
sites
2wowA

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G

G

V
x
L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A

V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

-

A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V
|
V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I

M

L

F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

G
|
G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y
|
Y

R
|
R

G

N

E

N

L

L

F

I

L

L

R
|
R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D
x
N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T
x
I

G
|
G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
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D

V

I

I

T

G

D

R

R

I

L

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x
M

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

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K

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P

E

-

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-

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-

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R

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A
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V

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F

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N

P

M

I

A

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T

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G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

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T

A

I

V

F

Y

E

M

S
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S

R
x
S

F
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F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
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I

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H
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H

P

P

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T

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E

F

L

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C

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S

M

M

R

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T

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P

A

S

active site: S16 (= S14), L50 (= L38), C54 (= C42), C59 (= C47), K62 (= K50), G87 (= G75), S88 (≠ A76), F200 (≠ Y176), E204 (= E180), I341 (≠ L314), G461 (= G434), H463 (= H436), E468 (= E441)
binding flavin-adenine dinucleotide: I12 (= I10), G13 (= G11), G15 (= G13), S16 (= S14), D37 (≠ E34), V38 (≠ S35), A48 (vs. gap), G52 (= G40), T53 (= T41), G58 (= G46), C59 (= C47), K62 (= K50), W128 (≠ H113), G129 (≠ A114), T162 (= T138), G163 (= G139), R289 (= R262), R292 (≠ M265), G328 (= G301), D329 (= D302), M335 (≠ Q308), L336 (= L309), T337 (= T310)
binding bis(gamma-glutamyl-cysteinyl-glycinyl)spermidine: S16 (= S14), L19 (≠ V17), E20 (≠ R18), W23 (≠ R21), C54 (= C42), V55 (= V43), Y112 (= Y98), I341 (≠ L314), S396 (= S370), S397 (≠ R371), F398 (= F372), H463 (= H436), E468 (= E441), E469 (= E442)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: K62 (= K50), G198 (= G174), G199 (= G175), F200 (≠ Y176), I201 (= I177), E204 (= E180), Y223 (= Y196), R224 (= R197), R230 (= R203), N256 (≠ D229), I287 (≠ T260), G288 (= G261), M335 (≠ Q308), A367 (= A341)

Sites not aligning to the query:

active site: 487, 488

6bu7A Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor rd130 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1- (pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1h-indole (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 1:475/492 of 6bu7A

query
sites
6bu7A

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
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I

G
|
G

A

A

G
|
G

S
|
S

G

G

V

L

R

E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-

A

-
x
A

L
|
L

G

G

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G

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T

C
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C

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V

N

N

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G

C
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C

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K

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D

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x
S

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-

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-

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W

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I

I

A

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E

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R

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I

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T

R

I

V

P

A

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S

A

A

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F

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S

L

I

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N

P

M

I

A

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L

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T

I

E

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V

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A

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E

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E

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K

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A

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E

M

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S

F

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T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

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P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
|
G

I

V

H
|
H

P

P

T

T

A

S

A

A

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E

E

E

F

L

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S

active site: S14 (= S14), L48 (= L38), C52 (= C42), C57 (= C47), K60 (= K50), G85 (= G75), S86 (≠ A76), F198 (≠ Y176), E202 (= E180), I339 (≠ L314), G459 (= G434), H461 (= H436), E466 (= E441)
binding flavin-adenine dinucleotide: I10 (= I10), G11 (= G11), G13 (= G13), S14 (= S14), V34 (≠ A33), D35 (≠ E34), V36 (≠ S35), A47 (vs. gap), G50 (= G40), T51 (= T41), C52 (= C42), G56 (= G46), C57 (= C47), K60 (= K50), W126 (≠ H113), G127 (≠ A114), A159 (= A137), T160 (= T138), G161 (= G139), I199 (= I177), R287 (= R262), R290 (≠ M265), G326 (= G301), D327 (= D302), L334 (= L309), T335 (= T310)
binding 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole: W21 (≠ R21), Y110 (= Y98), M113 (≠ I101), D116 (= D104)

Sites not aligning to the query:

active site: 485, 486

6btlA Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor rd117 1-[2-(piperazin-1-yl)ethyl]-5-{5-[1- (pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1h-indole (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 1:475/492 of 6btlA

query
sites
6btlA

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
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I

G
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G

A

A

G
|
G

S
|
S

G

G

V

L

R

E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-

A

L
|
L

G

G

G
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G

T
|
T

C
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C

V

V

N

N

V

V

G
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G

C
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C

V

V

P

P

K
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K

K

K

L

L

L

M

V

V

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T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

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Q

A

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G

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F

G

G

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W

T

E

I

F

D

D

G
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G

A
x
S

T

S

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V

-

K

-

A

D

N

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W

N

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A

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A
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G

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I

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A

P

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R

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E

H

H

A

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x
F

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A

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E
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E

F

F

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R

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A

A

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N

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M

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A

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M

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A

N

E

H

T

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D

D

-

G

R

T

V

V

L

L

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C

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H

H

M

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A

L

G

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E

G

A

A

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P

E

E

I

I

Q

Q

G

A

L

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A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
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I

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H
|
H

P

P

T

T

A

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A

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active site: S14 (= S14), L48 (= L38), C52 (= C42), C57 (= C47), K60 (= K50), G85 (= G75), S86 (≠ A76), F198 (≠ Y176), E202 (= E180), I339 (≠ L314), G459 (= G434), H461 (= H436), E466 (= E441)
binding flavin-adenine dinucleotide: I10 (= I10), G11 (= G11), G13 (= G13), S14 (= S14), V34 (≠ A33), D35 (≠ E34), V36 (≠ S35), G50 (= G40), T51 (= T41), C52 (= C42), G56 (= G46), C57 (= C47), K60 (= K50), G127 (≠ A114), A159 (= A137), T160 (= T138), G161 (= G139), R287 (= R262), R290 (≠ M265), G326 (= G301), D327 (= D302), M333 (≠ Q308), L334 (= L309), T335 (= T310)
binding 1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole: W21 (≠ R21), Y110 (= Y98), M113 (≠ I101), D116 (= D104)

Sites not aligning to the query:

active site: 485, 486

7nvpAAA N(1),N(8)-bis(glutathionyl)spermidine reductase (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 2:476/490 of 7nvpAAA

query
sites
7nvpAAA

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I

I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R

E

A

A

A

G

R

W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L

L

G

G

G
|
G

T
|
T

C
|
C

V
|
V

N

N

V

V

G
|
G

C
|
C

V
|
V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G

G

A

S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I

M

L

F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y

F

I

I

A

S

V

V

E

E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L

I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F
|
F

R

T

P
|
P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G

G

I

V

H
|
H

P

P

T
|
T

A
x
S

A

A

E

E

E
|
E

F

L

V

C

T
x
S

M

M

R

R

T

T

P

P

A

S

binding flavin-adenine dinucleotide: G12 (= G11), G14 (= G13), S15 (= S14), G16 (= G15), V35 (≠ A33), D36 (≠ E34), V37 (≠ S35), A47 (vs. gap), A48 (vs. gap), G51 (= G40), T52 (= T41), C53 (= C42), G57 (= G46), C58 (= C47), K61 (= K50), W127 (≠ H113), G128 (≠ A114), T161 (= T138), G162 (= G139), R288 (= R262), R291 (≠ M265), G327 (= G301), D328 (= D302), M334 (≠ Q308), L335 (= L309), T336 (= T310)
binding N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide: V54 (= V43), V59 (= V48), Y111 (= Y98), F397 (= F372), P399 (= P374), H462 (= H436), T464 (= T438), S465 (≠ A439), E468 (= E442), S471 (≠ T445)

6rb5A Trypanothione reductase in complex with 4-(((3-(8-(2-((1r,2s,5r)-6,6- dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8- triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4- hydroxypiperidine-1-carboximidamide (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 2:476/490 of 6rb5A

query
sites
6rb5A

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A

V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L

L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I
x
L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F
x
V

-
x
K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L
x
I

N

N

G

K

I
x
S

Y
|
Y

R

E

S

G

I
x
M

L

F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G

G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C
x
P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L

I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F

F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G

G

I

V

H
|
H

P

P

T

T

A

S

A

A

E
|
E

E

E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

active site: C53 (= C42), C58 (= C47), K61 (= K50), F199 (≠ Y176), E203 (= E180), H462 (= H436), E467 (= E441)
binding flavin-adenine dinucleotide: I11 (= I10), G12 (= G11), G14 (= G13), S15 (= S14), G16 (= G15), D36 (≠ E34), V37 (≠ S35), A47 (vs. gap), A48 (vs. gap), G51 (= G40), T52 (= T41), C53 (= C42), G57 (= G46), C58 (= C47), K61 (= K50), W127 (≠ H113), G128 (≠ A114), T161 (= T138), F199 (≠ Y176), I200 (= I177), R288 (= R262), R291 (≠ M265), G327 (= G301), D328 (= D302), M334 (≠ Q308), L335 (= L309), T336 (= T310)
binding 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide: E19 (≠ R18), W22 (≠ R21), L74 (≠ I63), G86 (= G75), S87 (≠ A76), V89 (≠ F78), K90 (vs. gap), I107 (≠ L94), S110 (≠ I97), Y111 (= Y98), M114 (≠ I101), P214 (≠ C188)

Sites not aligning to the query:

active site: 486, 487

2wp5A Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (ddd00065414) (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 2:476/488 of 2wp5A

query
sites
2wp5A

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V
x
L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I
x
M

L

F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A
x
G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F

F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
|
G

I

V

H
|
H

P

P

T

T

A

S

A

A

E
|
E

E

E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

active site: S15 (= S14), L49 (= L38), C53 (= C42), C58 (= C47), K61 (= K50), G86 (= G75), S87 (≠ A76), F199 (≠ Y176), E203 (= E180), I340 (≠ L314), G460 (= G434), H462 (= H436), E467 (= E441)
binding flavin-adenine dinucleotide: I11 (= I10), G12 (= G11), G14 (= G13), S15 (= S14), G16 (= G15), V35 (≠ A33), D36 (≠ E34), V37 (≠ S35), A47 (vs. gap), A48 (vs. gap), G51 (= G40), T52 (= T41), C53 (= C42), G57 (= G46), C58 (= C47), K61 (= K50), G126 (≠ A112), W127 (≠ H113), G128 (≠ A114), T161 (= T138), G162 (= G139), I200 (= I177), R288 (= R262), R291 (≠ M265), G327 (= G301), D328 (= D302), M334 (≠ Q308), L335 (= L309), T336 (= T310)
binding methyl [(4s)-6-bromo-2-methyl-4-phenylquinazolin-3(4h)-yl]acetate: S15 (= S14), L18 (≠ V17), E19 (≠ R18), W22 (≠ R21), Y111 (= Y98), M114 (≠ I101)

Sites not aligning to the query:

active site: 486, 487

2wpcA Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (ddd00073357) (see paper)
41% identity, 100% coverage: 1:450/452 of query aligns to 3:477/489 of 2wpcA

query
sites
2wpcA

M

M

A

S

Y

K

D

A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V
x
L

R
x
E

A

A

A

G

R
x
W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S

V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L
|
L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G
|
G

A
x
S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y
|
Y

R

E

S

G

I
x
M

L

F

V

N

D

D

S

T

-

E

G

G

V

L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L
x
I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

-

G

-

N

K

K

P

P

E

-

Q

-

Y

-

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F

F

R

T

P

P

M

L

K

M

L

H

T

N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G
|
G

I

V

H
|
H

P

P

T

T

A

S

A

A

E
|
E

E

E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

active site: S16 (= S14), L50 (= L38), C54 (= C42), C59 (= C47), K62 (= K50), G87 (= G75), S88 (≠ A76), F200 (≠ Y176), E204 (= E180), I341 (≠ L314), G461 (= G434), H463 (= H436), E468 (= E441)
binding flavin-adenine dinucleotide: I12 (= I10), G13 (= G11), G15 (= G13), S16 (= S14), G17 (= G15), V36 (≠ A33), D37 (≠ E34), A48 (vs. gap), A49 (vs. gap), G52 (= G40), T53 (= T41), C54 (= C42), G58 (= G46), C59 (= C47), K62 (= K50), W128 (≠ H113), G129 (≠ A114), T162 (= T138), G163 (= G139), F200 (≠ Y176), R289 (= R262), R292 (≠ M265), G328 (= G301), D329 (= D302), M335 (≠ Q308), L336 (= L309), T337 (= T310)
binding (4s)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline: L19 (≠ V17), E20 (≠ R18), W23 (≠ R21), Y112 (= Y98), M115 (≠ I101)

Sites not aligning to the query:

active site: 487, 488

5sa1A Pandda analysis group deposition -- crystal structure of trypanosoma brucei trypanothione reductase in complex with z2856434944 (see paper)
41% identity, 99% coverage: 5:450/452 of query aligns to 3:473/486 of 5sa1A

query
sites
5sa1A

F

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R

E

A

A

A

G

R

W

F

N

A

A

G

T

-

L

F

Y

G

G

A

K

R

R

V

V

A

A

V

V

A
x
V

E
x
D

S
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

L

L

G

G

G
|
G

T
|
T

C
|
C

V

V

N

N

V
|
V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

A

A

H

Q

Y

Y

A

M

E

D

D

H

I

L

G

R

Q

E

A

S

Q

A

G

G

Y

F

G

G

W

W

T

E

I

F

D

D

G

G

A

S

T

S

F

V

-

K

-

A

D

N

W

W

N

K

R

K

L

L

I

I

A

A

N

A

K

K

D

N

R

E

E

A

I

V

Q

L

R

D

L

I

N

N

G

K

I

S

Y

Y

R

E

S

G

I

M

L
x
F

V
x
N

D

D

S
x
T

-

E

G

G

V
x
L

T

D

L

F

Q

L

A

G

H
x
W

A
x
G

R

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

E

V

V

V

E

R

-

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

G

K

K

E

R

R

Y

L

S

Q

A

A

E

D

H

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

H

Q

V

M

P

P

E

A

I

I

A

P

G

G

R

I

E

E

H

H

A

C

I

I

T

S

S

S

N

N

E

E

A

A

F

F

Y

Y

L

L

E

P

S

E

L

P

P

P

R

R

V

V

L

L

V

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E

E

F

F

A

A

S

G

I

I

F

F

H

N

G

A

-

Y

-

K

-

P

C

P

G

G

A

G

D

K

T

V

K

T

L

L

L

C

Y

Y

R

R

G

N

E

N

L

L

F

I

L

L

R

R

G

G

F

F

D

D

G

E

S

T

L

I

R

R

D

E

H

E

L

V

K

T

D

K

E

Q

M

L

I

T

K

A

K

N

G

G

V

I

D

E

L

I

Q

M

F

T

N

N

A

E

D

N

I

P

V

A

H

K

I

V

D

S

K

L

Q

N

P

T

D

D

G

G

S

S

L

K

L

H

A

V

T

T

L

F

E

E

D

S

G

G

R

K

T

T

L

L

E

D

A

V

D

D

C

V

I

V

F

M

Y

M

A

A

T

I

G

G

R
|
R

R

I

P

P

M
x
R

L

T

D

N

N

D

L

L

G

Q

L

L

E

G

Q

N

A

V

G

G

V

V

A

K

L

L

D

T

A

P

R

K

G

G

F

G

I

V

A

Q

V

V

D

D

D

E

E

F

Y

S

R

R

T

T

S

N

V

V

S

P

S

N

I

I

L

Y

A

A

I

I

G
|
G

D
|
D

V

I

I

T

G

D

R

R

I

L

Q
x
M

L
|
L

T
|
T

P

P

V

V

A

A

L

I

A

N

E

E

G

G

M

A

A

A

V

L

A

V

R

D

R

T

L

V

F

F

K

G

P

-

E

N

Q

K

Y

P

R

R

K

K

V

T

D

D

Y

H

A

T

T

R

I

V

P

A

T

S

A

A

V

V

F

F

S

S

L

I

P

P

N

P

M

I

A

G

T

T

V

C

G

G

L

L

T

I

E

E

E

V

A

A

R

A

E

K

K

E

G

F

Y

E

K

K

V

V

T

A

I

V

F

Y

E

M

S

S

R

S

F
|
F

R
x
T

P

P

M
x
L

K

M

L

H

T
x
N

M

I

T

S

D

G

S

S

L

K

E

Y

R

K

S

K

L

F

M

V

K

A

L

K

V

I

V

V

D

T

A

N

E

H

T

S

D

D

-

G

R

T

V

V

L

L

G

G

C

V

H

H

M

L

A

L

G

G

P

D

E

G

A

A

G

P

E

E

I

I

Q

Q

G

A

L

V

A

G

V

V

A

C

L

L

K

R

A

L

G

N

A

A

T

K

K

I

Q

S

V

D

F

F

D

Y

E

N

T

T

M

I

G

G

I

V

H

H

P

P

T

T

A

S

A

A

E

E

E
|
E

F

L

V

C

T

S

M

M

R

R

T

T

P

P

A

S

binding ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide: F394 (= F372), T395 (≠ R373), L397 (≠ M375), N400 (≠ T378), E465 (= E442)
binding flavin-adenine dinucleotide: I8 (= I10), G9 (= G11), G11 (= G13), S12 (= S14), G13 (= G15), V32 (≠ A33), D33 (≠ E34), V34 (≠ S35), A44 (vs. gap), A45 (vs. gap), G48 (= G40), T49 (= T41), C50 (= C42), V53 (= V45), G54 (= G46), C55 (= C47), K58 (= K50), W124 (≠ H113), G125 (≠ A114), T158 (= T138), G159 (= G139), F196 (≠ Y176), I197 (= I177), R285 (= R262), R288 (≠ M265), G324 (= G301), D325 (= D302), M331 (≠ Q308), L332 (= L309), T333 (= T310)
binding magnesium ion: F112 (≠ L102), N113 (≠ V103), T115 (≠ S105), L118 (≠ V107)

Query Sequence

>GFF2185 Psest_2230 Pyruvate/2-oxoglutarate dehydrogenase complex, dihydrolipoamide dehydrogenase (E3) component, and related enzymes
MAYDFDLFVIGAGSGGVRAARFAAGFGARVAVAESRYLGGTCVNVGCVPKKLLVYGAHYA
EDIGQAQGYGWTIDGATFDWNRLIANKDREIQRLNGIYRSILVDSGVTLLQAHARLVDAH
TVEVEGKRYSAEHILIATGGWPHVPEIAGREHAITSNEAFYLESLPRRVLVVGGGYIAVE
FASIFHGCGADTKLLYRGELFLRGFDGSLRDHLKDEMIKKGVDLQFNADIVHIDKQPDGS
LLATLEDGRTLEADCIFYATGRRPMLDNLGLEQAGVALDARGFIAVDDEYRTSVSSILAI
GDVIGRIQLTPVALAEGMAVARRLFKPEQYRKVDYATIPTAVFSLPNMATVGLTEEEARE
KGYKVTIFESRFRPMKLTMTDSLERSLMKLVVDAETDRVLGCHMAGPEAGEIIQGLAVAL
KAGATKQVFDETMGIHPTAAEEFVTMRTPAAI

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory