SitesBLAST

6er5A X-ray structure of trypanothione reductase from leishmania infantum in complex with 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3- oxopropyl)amino)benzoate (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 5:472/488 of 6er5A

query
sites
6er5A

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S

S

G
|
G

G

G

V

L

R

E

A

A

S

G

R

W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A
x
V

E
x
D

E
x
V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

V

L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R

S

L

I

N

N

T

E

A

S

Y

Y

T

K

S

S

T

M

L

F

E

A

N

D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R

F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A

A

T
|
T

G

G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A

G

G

G

Y
|
Y

I

I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N
x
Y

R
|
R

S

G

E

D

T

L

I

I

L

L

R
|
R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A

A

T
x
I

G

G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G
|
G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A

A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F

F

R

T

P

P

-

L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A

G

L

V

H
|
H

P

P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: C52 (= C45), C57 (= C50), K60 (= K53), Y198 (= Y181), E202 (= E185), H461 (= H442), E466 (= E447)
binding 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate: Y221 (≠ N201), R222 (= R202), R228 (= R208), I285 (≠ T266)
binding flavin-adenine dinucleotide: G11 (= G14), G13 (= G16), G15 (= G18), V34 (≠ A36), D35 (≠ E37), V36 (≠ E38), A46 (vs. gap), A47 (vs. gap), G50 (= G43), T51 (= T44), C52 (= C45), G56 (= G49), C57 (= C50), K60 (= K53), G127 (≠ A117), T160 (= T143), Y198 (= Y181), R287 (= R268), R290 (≠ K271), G326 (= G307), D327 (= D308), M333 (≠ Q314), L334 (= L315), T335 (= T316)

Sites not aligning to the query:

active site: 485, 486

4apnA Structure of tr from leishmania infantum in complex with a diarylpirrole-based inhibitor (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 5:472/488 of 4apnA

query
sites
4apnA

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S
|
S

G

G

V
x
L

R
x
E

A

A

S

G

R

W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A

V

E
x
D

E

V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

-

A

V
x
L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R

S

L

I

N

N

T

E

A
x
S

Y
|
Y

T

K

S

S

T
x
M

L

F

E

A

N

D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R

F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A

A

T
|
T

G

G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A
x
G

G
|
G

Y
|
Y

I
|
I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N
x
Y

R
|
R

S

G

E

D

T

L

I

I

L

L

R
|
R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A
|
A

T
x
I

G
|
G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G
|
G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A
|
A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F
|
F

R
x
T

P

P

-

L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A
x
G

L

V

H
|
H

P

P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: L48 (≠ V41), C52 (= C45), C57 (= C50), K60 (= K53), Y198 (= Y181), E202 (= E185), G459 (≠ A440), H461 (= H442), E466 (= E447)
binding flavin-adenine dinucleotide: G11 (= G14), G13 (= G16), S14 (= S17), D35 (≠ E37), A46 (vs. gap), G50 (= G43), T51 (= T44), G56 (= G49), C57 (= C50), K60 (= K53), G127 (≠ A117), T160 (= T143), R287 (= R268), R290 (≠ K271), G326 (= G307), D327 (= D308), L334 (= L315), T335 (= T316)
binding 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine: L17 (≠ V20), E18 (≠ R21), S109 (≠ A100), Y110 (= Y101), M113 (≠ T104), F396 (= F378), T397 (≠ R379)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G196 (≠ A179), G197 (= G180), Y198 (= Y181), I199 (= I182), E202 (= E185), Y221 (≠ N201), R222 (= R202), R228 (= R208), A284 (= A265), I285 (≠ T266), G286 (= G267), R287 (= R268), M333 (≠ Q314), A365 (= A346)

Sites not aligning to the query:

active site: 485, 486

4adwA Crystal structure of leishmania infantum trypanothione reductase in complex with NADPH and trypanothione (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 5:472/488 of 4adwA

query
sites
4adwA

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R

E

A

A

S

G

R

W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A

V

E
x
D

E

V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

-

A

V
x
L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R

S

L

I

N

N

T

E

A

S

Y

Y

T

K

S

S

T

M

L

F

E

A

N

D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R

F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A
|
A

T
|
T

G

G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A
x
G

G
|
G

Y
|
Y

I
|
I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N
x
Y

R
|
R

S

G

E

D

T

L

I

I

L

L

R
|
R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A

A

T
x
I

G
|
G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G
|
G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A
|
A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F
|
F

R

T

P

P

-
x
L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A
x
G

L

V

H
|
H

P
|
P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: L48 (≠ V41), C52 (= C45), C57 (= C50), K60 (= K53), Y198 (= Y181), E202 (= E185), G459 (≠ A440), H461 (= H442), E466 (= E447)
binding flavin-adenine dinucleotide: G11 (= G14), G13 (= G16), S14 (= S17), G15 (= G18), D35 (≠ E37), A46 (vs. gap), G50 (= G43), T51 (= T44), C52 (= C45), G56 (= G49), C57 (= C50), K60 (= K53), G127 (≠ A117), A159 (= A142), T160 (= T143), R287 (= R268), R290 (≠ K271), G326 (= G307), D327 (= D308), M333 (≠ Q314), L334 (= L315), T335 (= T316), H461 (= H442), P462 (= P443)
binding bis(gamma-glutamyl-cysteinyl-glycinyl)spermidine: F396 (= F378), L399 (vs. gap), H461 (= H442), E466 (= E447)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G196 (≠ A179), G197 (= G180), Y198 (= Y181), I199 (= I182), Y221 (≠ N201), R222 (= R202), R228 (= R208), I285 (≠ T266), G286 (= G267), R287 (= R268), A365 (= A346)

Sites not aligning to the query:

active site: 485, 486

2yauA X-ray structure of the leishmania infantum tryopanothione reductase in complex with auranofin (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 5:472/488 of 2yauA

query
sites
2yauA

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S

S

G
|
G

G

G

V

L

R

E

A

A

S

G

R

W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A

V

E
x
D

E
x
V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

V
x
L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R

S

L

I

N

N

T

E

A

S

Y

Y

T

K

S

S

T

M

L

F

E

A

N

D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R
x
F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A
|
A

T
|
T

G

G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A
x
G

G
|
G

Y
|
Y

I
|
I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N
x
Y

R
|
R

S

G

E

D

T

L

I

I

L

L

R
|
R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A

A

T
x
I

G
|
G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G

G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A
|
A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F
|
F

R

T

P

P

-
x
L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A
x
G

L

V

H
|
H

P

P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: L48 (≠ V41), C52 (= C45), C57 (= C50), K60 (= K53), Y198 (= Y181), E202 (= E185), G459 (≠ A440), H461 (= H442), E466 (= E447)
binding gold ion: C52 (= C45), C57 (= C50), T335 (= T316)
binding flavin-adenine dinucleotide: G11 (= G14), G13 (= G16), G15 (= G18), D35 (≠ E37), V36 (≠ E38), A46 (vs. gap), A47 (vs. gap), G50 (= G43), T51 (= T44), C52 (= C45), G56 (= G49), C57 (= C50), K60 (= K53), F126 (≠ R116), G127 (≠ A117), A159 (= A142), T160 (= T143), R287 (= R268), R290 (≠ K271), D327 (= D308), L334 (= L315), T335 (= T316)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G196 (≠ A179), G197 (= G180), Y198 (= Y181), I199 (= I182), E202 (= E185), Y221 (≠ N201), R222 (= R202), R228 (= R208), I285 (≠ T266), G286 (= G267), R287 (= R268), M333 (≠ Q314), A365 (= A346)
binding 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose: F396 (= F378), L399 (vs. gap), H461 (= H442)

Sites not aligning to the query:

active site: 485, 486

6t98A Trypanothione reductase from leishmania infantum in complex with 9a (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 6:473/489 of 6t98A

query
sites
6t98A

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R

E

A

A

S

G

R
x
W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A
x
V

E
x
D

E

V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

-

A

V

L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R
x
S

L

I

N

N

T

E

A
x
S

Y

Y

T

K

S

S

T
x
M

L

F

E

A

N
x
D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R

F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A

A

T
|
T

G

G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A

G

G

G

Y
|
Y

I
|
I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N

Y

R

R

S

G

E

D

T

L

I

I

L

L

R

R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A

A

T

I

G

G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G
|
G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A

A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F

F

R

T

P

P

-

L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A

G

L

V

H
|
H

P

P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: C53 (= C45), C58 (= C50), K61 (= K53), Y199 (= Y181), E203 (= E185), H462 (= H442), E467 (= E447)
binding flavin-adenine dinucleotide: G12 (= G14), G14 (= G16), S15 (= S17), G16 (= G18), V35 (≠ A36), D36 (≠ E37), A47 (vs. gap), G51 (= G43), T52 (= T44), C53 (= C45), G57 (= G49), C58 (= C50), K61 (= K53), G128 (≠ A117), T161 (= T143), Y199 (= Y181), I200 (= I182), R288 (= R268), R291 (≠ K271), G327 (= G307), D328 (= D308), M334 (≠ Q314), L335 (= L315), T336 (= T316)
binding 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine: W22 (≠ R24), S106 (≠ R96), S110 (≠ A100), M114 (≠ T104), D117 (≠ N107)

Sites not aligning to the query:

active site: 486, 487

6t97A Trypanothione reductase from leismania infantum in complex with trl190
40% identity, 98% coverage: 8:453/453 of query aligns to 6:473/489 of 6t97A

query
sites
6t97A

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R
x
E

A

A

S

G

R
x
W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A
x
V

E
x
D

E

V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

V

L

G

G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R
x
S

L

I

N

N

T

E

A
x
S

Y
|
Y

T

K

S

S

T
x
M

L

F

E

A

N
x
D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R

F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A

A

T
|
T

G
|
G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A

G

G

G

Y
|
Y

I
|
I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N

Y

R

R

S

G

E

D

T

L

I

I

L

L

R

R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A

A

T

I

G

G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G
|
G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A

A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F

F

R

T

P

P

-

L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A

G

L

V

H
|
H

P

P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: C53 (= C45), C58 (= C50), K61 (= K53), Y199 (= Y181), E203 (= E185), H462 (= H442), E467 (= E447)
binding flavin-adenine dinucleotide: G12 (= G14), G14 (= G16), S15 (= S17), G16 (= G18), V35 (≠ A36), D36 (≠ E37), A47 (vs. gap), A48 (vs. gap), T52 (= T44), C53 (= C45), G57 (= G49), C58 (= C50), K61 (= K53), G128 (≠ A117), T161 (= T143), G162 (= G144), Y199 (= Y181), I200 (= I182), R288 (= R268), R291 (≠ K271), G327 (= G307), D328 (= D308), M334 (≠ Q314), L335 (= L315), T336 (= T316)
binding 4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine: E19 (≠ R21), W22 (≠ R24), S106 (≠ R96), S110 (≠ A100), Y111 (= Y101), M114 (≠ T104), D117 (≠ N107)

Sites not aligning to the query:

active site: 486, 487

6t95A Trypanothione reductase from leismania infantum in complex with 4a (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 6:473/489 of 6t95A

query
sites
6t95A

Y

Y

D

D

L

L

F

V

V

V

I

L

G
|
G

A

A

G
|
G

S
|
S

G
|
G

G

G

V

L

R
x
E

A

A

S

G

R
x
W

I

N

A

A

-

V

S

T

H

H

G

K

A

K

R

K

V

V

A

A

V

V

A

V

E
x
D

E
x
V

Y

Q

R

A

-

T

-

H

-

G

-

P

-

L

-

F

-
x
A

V

L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

L

L

I

Q

R

D

E

A

S

A

G

N

G

Y

F

G

G

W

W

T

E

V

M

E

D

K

R

M

E

S

S

F

L

-

C

-

P

D

N

W

W

P

K

T

T

L

L

R

I

D

A

A

A

V

K

L

N

K

K

D

V

V

V

D

N

R
x
S

L
x
I

N

N

T

E

A
x
S

Y
|
Y

T

K

S

S

T
x
M

L

F

E

A

N
x
D

N

T

K

E

V

G

E

L

R

S

F

F

-

H

L

M

E

G

R

F

A
x
G

T

A

V

L

T

Q

G

D

P

A

N

H

T

T

V

V

R

V

L

V

G

R

G

K

S

S

G

E

-

D

-

P

-

H

-

S

-

D

-

V

-

L

R

E

E

T

I

L

S

D

A

T

R

E

Y

Y

I

I

L

L

V

I

A

A

T
|
T

G
|
G

A

S

W

W

P

P

V

T

M

R

P

L

D

G

F

V

P

P

G

G

N

D

E

E

H

F

C

C

I

I

T

T

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

E

N

D

L

A

P

P

K

K

R

R

V

M

V

L

I

C

S

V

G

G

A

G

G

G

Y
|
Y

I

I

A

A

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

G

-

Y

-

K

-

P

L

C

G

G

C

G

H

Y

V

V

T

D

V

L

V

C

N

Y

R

R

S

G

E

D

T

L

I

I

L

L

R

R

G

G

Y

F

D

D

E

T

S

E

L

V

R

R

D

K

R

S

L

L

L

T

Q

K

I

Q

T

L

M

G

A

A

R

N

G

G

I

I

E

R

Y

V

K

R

F

T

N

N

C

L

P

N

F

P

E

T

K

K

V

I

E

T

K

K

Q

N

A

E

D

D

G

G

S

S

L

N

Q

H

V

V

-

H

F

F

L

N

A

D

G

G

Q

T

P

E

D

E

P

D

L

Y

A

-

D

D

I

Q

V

V

L

M

V

L

A

A

T

I

G

G

R
|
R

L

V

P

P

K
x
R

T

S

D

Q

G

A

L

L

G

Q

L

L

E

D

T

K

A

A

G

G

I

V

E

R

L

T

G

G

A

K

Q

N

G

G

E

A

I

V

P

Q

V

V

D

D

D

A

H

Y

G

S

R

K

T

T

A

S

C

V

D

D

S

N

I

I

Y

Y

A

A

V

I

G
|
G

D
|
D

V

V

T

T

N

N

R

R

V

V

Q
x
M

L
|
L

T
|
T

P

P

I

V

A

A

I

I

R

N

E

E

G

G

H

A

A

A

F

F

A

V

D

E

R

T

V

V

F

F

G

G

K

K

D

P

T

R

S

A

V

T

S

D

Y

H

D

T

C

K

I

V

P

A

S

C

A

A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

M

T

T

E

E

S

E

Q

E

A

A

R

A

Q

K

A

N

F

Y

G

-

G

E

N

T

I

V

K

A

V

V

Y

Y

S

A

S

S

D

S

F

F

R

T

P

P

-

L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

H

E

K

R

E

G

F

L

M

Y

I

K

R

M

I

I

I

V

T

E

N

A

E

T

S

S

N

E

G

R

E

V

V

L

L

G

G

I

V

H

H

M

M

I

L

G

G

P

D

E

S

A

A

P

P

E

E

I

I

L

I

Q

Q

A

S

A

V

A

G

I

I

A

C

V

M

K

K

A

M

G

G

L

A

T

K

K

I

A

S

D

D

F

F

D

H

A

S

T

T

V

I

A

G

L

V

H
|
H

P

P

S

T

M

S

A

A

E
|
E

E

E

L

L

V

C

L

S

M

M

R

R

active site: C53 (= C45), C58 (= C50), K61 (= K53), Y199 (= Y181), E203 (= E185), H462 (= H442), E467 (= E447)
binding flavin-adenine dinucleotide: G12 (= G14), G14 (= G16), S15 (= S17), G16 (= G18), D36 (≠ E37), V37 (≠ E38), A47 (vs. gap), A48 (vs. gap), G51 (= G43), T52 (= T44), C53 (= C45), G57 (= G49), C58 (= C50), K61 (= K53), G128 (≠ A117), T161 (= T143), G162 (= G144), Y199 (= Y181), R288 (= R268), R291 (≠ K271), G327 (= G307), D328 (= D308), M334 (≠ Q314), L335 (= L315), T336 (= T316)
binding 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one: E19 (≠ R21), W22 (≠ R24), S106 (≠ R96), I107 (≠ L97), S110 (≠ A100), Y111 (= Y101), M114 (≠ T104), D117 (≠ N107)

Sites not aligning to the query:

active site: 486, 487

2rabA Structure of glutathione amide reductase from chromatium gracile in complex with NAD (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 4:444/451 of 2rabA

query
sites
2rabA

Y

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

S

A

R

E

I

K

A

A

S

A

H

F

G

G

A

K

R

R

V

V

A

A

V

L

A
x
I

E
|
E

E
x
S

Y

K

R

A

V
x
L

G

G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

Y

G

A

S

S

H

H

F

L

A

A

E

E

E

A

L

V

Q

R

D

D

A

A

A

P

N

G

Y

F

G

G

W

-

T

-

V

V

E

Q

K

A

M

S

S

T

F

L

D

D

W

W

P

P

T

R

L

L

R

V

D

A

A

G

V

R

L

D

K

R

D

Y

V

I

D

G

R

A

L

I

N

N

T

S

A

F

Y

W

T

D

S

G

T

Y

L

V

E

E

N

R

N

L

K

G

V

I

E

T

R

R

F

V

L

D

E

G

R
x
H

A
|
A

T

R

V

F

T

V

G

D

P

A

N

H

T

T

V

I

R

E

L

V

G

-

S

E

G

G

R

Q

E

R

I

L

S

S

A

A

R

D

Y

H

I

I

L

V

V

I

A

A

T
|
T

G
|
G

A

G

W

R

P

P

V

I

M

V

P

P

D

R

F

L

P

P

G

G

N

A

E

E

H

L

C

G

I

I

T

T

S

S

N

D

E

G

V

F

F

F

H

A

L

L

E

Q

N

Q

L

Q

P

P

K

K

R

R

V

V

V

A

I

I

S
x
I

G

G

A

A

G
|
G

Y
|
Y

I
|
I

A

G

M

I

E
|
E

F

L

A

A

G

G

I

L

F

L

N

R

A

S

L

F

G

G

C

S

H

E

V

V

T

T

V

V

N
x
A

R
x
L

S
x
E

E

D

T

R

I

L

L

L

R

F

G

Q

Y

F

D

D

E

P

S

L

L

L

R

S

D

A

R

T

L

L

L

A

Q

E

I

N

T

M

M

H

A

A

R

Q

G

G

I

I

E

E

Y

T

K

H

F

L

N

E

C

F

P

A

F
x
V

E

A

K

A

V

L

E

E

K

R

Q

D

A

A

D

Q

G

G

S

T

L

-

Q

-

V

T

F

L

L

V

A

A

G

Q

Q

D

P

G

D

T

P

R

L

L

A

G

A

F

D

D

I

S

V

V

L

I

V

W

A

A

T
x
V

G
|
G

R
|
R

L

A

P

P

K

N

T

T

D

R

G

D

L

L

G

G

L

L

E

E

T

A

A

A

G

G

I

I

E

E

L

V

G

Q

A

S

Q

N

G

G

E

M

I

V

P

P

V

T

D

D

D

A

H

Y

G

Q

R

N

T

T

A

N

C

V

D

P

S

G

I

V

Y

Y

A

A

V

L

G
|
G

D
|
D

V

I

T

T

N

G

R

R

V

D

Q
|
Q

L
|
L

T
|
T

P

P

I

V

A

A

I
|
I

R

A

E

A

G

G

H

R

A

R

F

L

A

A

D

E

R

R

V

L

F

F

G

D

G

G

K

Q

-

S

D

E

T

R

S

K

V

L

S

D

Y

Y

D

D

C

N

I

I

P

P

S

T

A
x
V

V

V

F

F

S

A

Q

H

P

P

L

L

A

S

G

K

V

V

G

G

L

L

T

S

E

E

S

P

Q

E

A

A

R

R

Q

E

A

R

F

L

G

G

G

D

N

V

I

L

K

T

V

V

Y

Y

S

E

S

T

D

S

F

F

R

T

P

P

M

M

K

R

N

Y

I

A

F

L

G

N

H

E

R

H

P

G

E

P

R

K

G

T

L

A

Y

M

K

K

M

L

I

V

V

C

E

A

A

G

T

P

S

E

E

Q

R

R

V

V

L

V

G

G

I

V

H

H

M

V

I

I

G

G

P

D

E

G

A

A

P

D

E

E

I

M

L

L

Q

Q

A

G

A

F

A

A

I

V

A

A

V

V

K

K

A

M

G

G

L

A

T

T

K

K

A

A

D

D

F

F

D

D

A

N

T

T

V

V

A
|
A

L

I

H
|
H

P

P

S

G

M

S

A

A

E
|
E

E

E

L

L

V

V

L

T

M

L

R

K

active site: S13 (= S17), L37 (≠ V41), C41 (= C45), C46 (= C50), K49 (= K53), Y173 (= Y181), E177 (= E185), I310 (= I320), A431 (= A440), H433 (= H442), E438 (= E447)
binding flavin-adenine dinucleotide: G10 (= G14), G12 (= G16), S13 (= S17), G14 (= G18), I32 (≠ A36), E33 (= E37), S34 (≠ E38), T40 (= T44), G45 (= G49), C46 (= C50), K49 (= K53), H110 (≠ R116), A111 (= A117), T135 (= T143), G136 (= G144), R258 (= R268), G297 (= G307), D298 (= D308), Q304 (= Q314), L305 (= L315), T306 (= T316)
binding nicotinamide-adenine-dinucleotide: K49 (= K53), I169 (≠ S177), G172 (= G180), Y173 (= Y181), I174 (= I182), E177 (= E185), A193 (≠ N201), L194 (≠ R202), E195 (≠ S203), V227 (≠ F235), V256 (≠ T266), G257 (= G267), Q304 (= Q314), V337 (≠ A346)

D0VWY5 Glutathione amide reductase; GAR; EC 1.8.1.16 from Marichromatium gracile (Chromatium gracile) (see 2 papers)
40% identity, 98% coverage: 8:453/453 of query aligns to 5:448/463 of D0VWY5

query
sites
D0VWY5

Y
x
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

S
x
A

R
x
E

I
x
K

A
|
A

S
x
A

H
x
F

G
|
G

A
x
K

R
|
R

V
|
V

A
|
A

V
x
L

A
x
I

E
|
E

E
x
S

Y
x
K

R
x
A

V
x
L

G
|
G

T
|
T

C
|
C

V
|
V

I
x
N

R
x
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

S
|
S

H
|
H

F
x
L

A
|
A

E
|
E

E
x
A

L
x
V

Q
x
R

D
|
D

A
|
A

A
x
P

N
x
G

Y
x
F

G
|
G

W
x
V

T
x
Q

V
x
A

E
x
S

K
x
G

M
x
G

S
x
T

F
x
L

D
|
D

W
|
W

P
|
P

T
x
R

L
|
L

R
x
V

D
x
A

A
x
G

V
x
R

L
x
D

K
x
R

D
x
Y

V
x
I

D
x
G

R
x
A

L
x
I

N
|
N

T
x
S

A
x
F

Y
x
W

T
x
D

S
x
G

T
x
Y

L
x
V

E
|
E

N
x
R

N
x
L

K
x
G

V
x
I

E
x
T

R
|
R

F
x
V

L
x
D

E
x
G

R
x
H

A
|
A

T
x
R

V
x
F

T
x
V

G
x
D

P
x
A

N
x
H

T
|
T

V
x
I

R
x
E

L
x
V

G

-

S
x
E

G
|
G

R
x
Q

E
x
R

I
x
L

S
|
S

A
|
A

R
x
D

Y
x
H

I
|
I

L
x
V

V
x
I

A
|
A

T
|
T

G
|
G

A
x
G

W
x
R

P
|
P

V
x
I

M
x
V

P
|
P

D
x
R

F
x
L

P
|
P

G
|
G

N
x
A

E
|
E

H
x
L

C
x
G

I
|
I

T
|
T

S
|
S

N
x
D

E
x
G

V
x
F

F
|
F

H
x
A

L
|
L

E
x
Q

N
x
Q

L
x
Q

P
|
P

K
|
K

R
|
R

V
|
V

V
x
A

I
|
I

S
x
I

G
|
G

A
|
A

G
|
G

Y
|
Y

I
|
I

A
x
G

M
x
I

E
|
E

F
x
L

A
|
A

G
|
G

I
x
L

F
x
L

N
x
R

A
x
S

L
x
F

G
|
G

C
x
S

H
x
E

V
|
V

T
|
T

V
|
V

N
x
A

R
x
L

S
x
E

E
x
D

T
x
R

I
x
L

L
|
L

R
x
F

G
x
Q

Y
x
F

D
|
D

E
x
P

S
x
L

L
|
L

R
x
S

D
x
A

R
x
T

L
|
L

L
x
A

Q
x
E

I
x
N

T
x
M

M
x
H

A
|
A

R
x
Q

G
|
G

I
|
I

E
|
E

Y
x
T

K
x
H

F
x
L

N
x
E

C
x
F

P
x
A

F
x
V

E
x
A

K
x
A

V
x
L

E
|
E

K
x
R

Q
x
D

A
|
A

D
x
Q

G
|
G

S
x
T

L
x
T

Q
x
L

V
|
V

F
x
A

L
x
Q

A
x
D

G
|
G

Q
x
T

P
x
R

D
x
L

P
x
E

L

-

A
x
G

A
x
F

D
|
D

I
x
S

V
|
V

L
x
I

V
x
W

A
|
A

T
x
V

G
|
G

R
|
R

L
x
A

P
|
P

K
x
N

T
|
T

D
x
R

G
x
D

L
|
L

G
|
G

L
|
L

E
|
E

T
x
A

A
|
A

G
|
G

I
|
I

E
|
E

L
x
V

G
x
Q

A
x
S

Q
x
N

G
|
G

E
x
M

I
x
V

P
|
P

V
x
T

D
|
D

D
x
A

H
x
Y

G
x
Q

R
x
N

T
|
T

A
x
N

C
x
V

D
x
P

S
x
G

I
x
V

Y
|
Y

A
|
A

V
x
L

G
|
G

D
|
D

V
x
I

T
|
T

N
x
G

R
|
R

V
x
D

Q
|
Q

L
|
L

T
|
T

P
|
P

I
x
V

A
|
A

I
|
I

R
x
A

E
x
A

G
|
G

H
x
R

A
x
R

F
x
L

A
|
A

D
x
E

R
|
R

V
x
L

F
|
F

G
x
D

G
|
G

K
x
Q

-
x
S

D
x
E

T
x
R

S
x
K

V
x
L

S
x
D

Y
|
Y

D
|
D

C
x
N

I
|
I

P
|
P

S
x
T

A
x
V

V
|
V

F
|
F

S
x
A

Q
x
H

P
|
P

L
|
L

A
x
S

G
x
K

V
|
V

G
|
G

L
|
L

T
x
S

E
|
E

S
x
P

Q
x
E

A
|
A

R
|
R

Q
x
E

A
x
R

F
x
L

G
|
G

G
x
D

N
x
V

I
x
L

K
x
T

V
|
V

Y
|
Y

S
x
E

S
x
T

D
x
S

F
|
F

R
x
T

P
|
P

M
|
M

K
x
R

N
x
Y

I
x
A

F
x
L

G
x
N

H
x
E

R
x
H

P
x
G

E
x
P

R
x
K

G
x
T

L
x
A

Y
x
M

K
|
K

M
x
L

I
x
V

V
x
C

E
x
A

A
x
G

T
x
P

S
x
E

E
x
Q

R
|
R

V
|
V

L
x
V

G
|
G

I
x
V

H
|
H

M
x
V

I
|
I

G
|
G

P
x
D

E
x
G

A
|
A

P
x
D

E
|
E

I
x
M

L
|
L

Q
|
Q

A
x
G

A
x
F

A
|
A

I
x
V

A
|
A

V
|
V

K
|
K

A
x
M

G
|
G

L
x
A

T
|
T

K
|
K

A
|
A

D
|
D

F
|
F

D
|
D

A
x
N

T
|
T

V
|
V

A
|
A

L
x
I

H
|
H

P
|
P

S
x
G

M
x
S

A
|
A

E
|
E

L
|
L

V
|
V

L
x
T

M
x
L

R
x
K

SG 14:15 (= SG 17:18) binding FAD
E34 (= E37) binding FAD
T41 (= T44) binding FAD
C42 (= C45) modified: Disulfide link with 47, Redox-active
C47 (= C50) modified: Disulfide link with 42, Redox-active
K50 (= K53) binding FAD; binding NAD(+)
HA 113:114 (≠ RA 116:117) binding FAD
174:180 (vs. 179:185, 71% identical) binding NAD(+)
LE 197:198 (≠ RS 202:203) binding NAD(+)
V230 (≠ F235) binding NAD(+)
G261 (= G267) binding NAD(+)
D302 (= D308) binding FAD
Q308 (= Q314) binding NAD(+)
QLT 308:310 (= QLT 314:316) binding FAD
V341 (≠ A346) binding NAD(+)
H437 (= H442) active site, Proton acceptor; binding FAD

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 binding Ni(2+)
2:463 modified: mature protein, Glutathione amide reductase
3 binding Ni(2+)
4 binding Ni(2+)

2r9zB Glutathione amide reductase from chromatium gracile (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 4:446/453 of 2r9zB

query
sites
2r9zB

Y

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

S

A

R

E

I

K

A

A

S

A

H

F

G

G

A

K

R

R

V

V

A

A

V

L

A
x
I

E
|
E

E
x
S

Y

K

R

A

V
x
L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

V

L

M

V

W

Y

Y

G

A

S

S

H

H

F

L

A

A

E

E

E

A

L

V

Q

R

D

D

A

A

A

P

N

G

Y

F

G

G

W

V

T

Q

V

A

E

S

K
x
G

M

-

S

T

F

L

D

D

W

W

P

P

T

R

L

L

R

V

D

A

A

G

V

R

L

D

K

R

D

Y

V

I

D

G

R

A

L

I

N

N

T

S

A

F

Y

W

T

D

S

G

T

Y

L

V

E

E

N

R

N

L

K

G

V

I

E

T

R

R

F

V

L

D

E

G

R
x
H

A
|
A

T

R

V

F

T

V

G

D

P

A

N

H

T

T

V

I

R

E

L

V

G

-

S

E

G

G

R

Q

E

R

I

L

S

S

A

A

R

D

Y

H

I

I

L

V

V

I

A

A

T
|
T

G
|
G

A

G

W

R

P

P

V

I

M

V

P

P

D

R

F

L

P

P

G

G

N

A

E

E

H

L

C

G

I

I

T

T

S

S

N

D

E

G

V

F

F

F

H

A

L

L

E

Q

N

Q

L

Q

P

P

K

K

R

R

V

V

V

A

I

I

S

I

G

G

A

A

G

G

Y
|
Y

I
|
I

A

G

M

I

E
|
E

F

L

A

A

G

G

I

L

F

L

N

R

A

S

L

F

G

G

C

S

H

E

V

V

T

T

V

V

N

A

R

L

S

E

E

D

T

R

I

L

L

L

R

F

G

Q

Y

F

D

D

E

P

S

L

L

L

R

S

D

A

R

T

L

L

L

A

Q

E

I

N

T

M

M

H

A

A

R

Q

G

G

I

I

E

E

Y

T

K

H

F

L

N

E

C

F

P

A

F

V

E

A

K

A

V

L

E

E

K

R

Q

D

A

A

D

Q

G

G

S

T

L

T

Q

L

V

V

F

A

L

Q

A

D

G

G

Q

T

P

R

D

L

P

E

L

-

A

G

A

F

D

D

I

S

V

V

L

I

V

W

A

A

T

V

G

G

R
|
R

L

A

P

P

K

N

T

T

D

R

G

D

L

L

G

G

L

L

E

E

T

A

A

A

G

G

I

I

E

E

L

V

G

Q

A

S

Q

N

G

G

E

M

I

V

P

P

V

T

D

D

D

A

H

Y

G

Q

R

N

T

T

A

N

C

V

D

P

S

G

I

V

Y

Y

A

A

V

L

G
|
G

D
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D

V

I

T

T

N

G

R

R

V

D

Q
|
Q

L
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L

T
|
T

P

P

I

V

A

A

I
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I

R

A

E

A

G

G

H

R

A

R

F

L

A

A

D

E

R

R

V

L

F

F

G

D

G

G

K

Q

-

S

D

E

T

R

S

K

V

L

S

D

Y

Y

D

D

C

N

I

I

P

P

S

T

A

V

V

V

F

F

S

A

Q

H

P

P

L

L

A

S

G

K

V

V

G

G

L

L

T

S

E

E

S

P

Q

E

A

A

R

R

Q

E

A

R

F

L

G

G

G

D

N

V

I

L

K

T

V

V

Y

Y

S

E

S

T

D

S

F

F

R

T

P

P

M

M

K

R

N

Y

I

A

F

L

G

N

H

E

R

H

P

G

E

P

R

K

G

T

L

A

Y

M

K

K

M

L

I

V

V

C

E

A

A

G

T

P

S

E

E

Q

R

R

V

V

L

V

G

G

I

V

H

H

M

V

I

I

G

G

P

D

E

G

A

A

P

D

E

E

I

M

L

L

Q

Q

A

G

A

F

A

A

I

V

A

A

V

V

K

K

A

M

G

G

L

A

T

T

K

K

A

A

D

D

F

F

D

D

A

N

T

T

V

V

A
|
A

L

I

H
|
H

P

P

S

G

M

S

A

A

E
|
E

E

E

L

L

V

V

L

T

M

L

R

K

active site: S13 (= S17), L37 (≠ V41), C41 (= C45), C46 (= C50), K49 (= K53), G74 (≠ K78), Y174 (= Y181), E178 (= E185), I312 (= I320), A433 (= A440), H435 (= H442), E440 (= E447)
binding flavin-adenine dinucleotide: G12 (= G16), S13 (= S17), G14 (= G18), I32 (≠ A36), E33 (= E37), S34 (≠ E38), G39 (= G43), T40 (= T44), C41 (= C45), G45 (= G49), C46 (= C50), K49 (= K53), H111 (≠ R116), A112 (= A117), T136 (= T143), G137 (= G144), I175 (= I182), R260 (= R268), G299 (= G307), D300 (= D308), Q306 (= Q314), L307 (= L315), T308 (= T316)

8pf3A Crystal structure of trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl) carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3- phenylpropyl)piperazin-1-ium (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 6:473/489 of 8pf3A

query
sites
8pf3A

Y

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

S

G

R

W

I

N

A

A

S

T

-

L

H

Y

G

G

A

K

R

R

V

V

A

A

V

V

A

V

E
x
D

E
x
V

Y

Q

R

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

V

L

G

G

G
|
G

T
|
T

C

C

V

V

I

N

R

V

G
|
G

C
|
C

V
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V

P

P

K
|
K

K

K

L
|
L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

H

L

L

Q

R

D

E

A

S

A

A

N

G

Y

F

G

G

W

W

T

E

V

F

E

D

K

G

M

S

S

S

F

V

-

K

-

A

D

N

W

W

P

K

T

K

L

L

R

I

D

A

A

A

V

K

L

N

K

E

D

A

V

V

D

L

R

D

L

I

N

N

T

K

A

S

Y

Y

T

E

S

G

T

M

L

F

E

N

N

D

N

T

K

E

-

G

V

L

E

D

R

F

F

F

L

L

E

G

R

W

A
x
G

T

S

V

L

T

E

G

S

P

K

N

N

T

V

V

V

R

V

L

V

-

R

-

E

-

T

-

A

-

D

-

P

-

K

G

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G

A

S

V

G

K

R

E

E

R

I

L

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Q

A

A

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D

Y

H

I

I

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L

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L

A

A

T
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T

G

G

A

S

W

W

P

P

V

Q

M

M

P

P

D

A

F

I

P

P

G

G

N

I

E

E

H

H

C

C

I

I

T

S

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

P

N

E

L

P

P

P

K

R

R

R

V

V

V

L

I

T

S

V

G

G

A

G

G

G

Y
x
F

I

I

A

S

M

V

E

E

F

F

A

A

G

G

I

I

F

F

N

N

A

A

L

Y

-

K

-

P

G

G

C

G

H

K

V

V

T

T

V

L

V

C

N

Y

R

R

S

N

E

N

T

L

I

I

L

L

R

R

G

G

Y

F

D

D

E

E

S

T

L

I

R

R

D

E

R

E

L

V

L

T

Q

K

I

Q

T

L

M

T

A

A

R

N

G

G

I

I

E

E

Y

I

K

M

F

T

N

N

C

E

P

N

F

P

E

A

K

K

V

V

E

S

K

L

Q

N

A

T

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D

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G

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S

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K

Q

H

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V

-

T

F

F

L

E

A

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D

-

P

-

L

L

A

D

A

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M

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M

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A

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I

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G

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R

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I

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x
R

T

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D

N

G

D

L

L

G

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L

L

E

G

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N

A

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G

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L

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E

G

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V

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D

D

E

H

F

G

S

R

R

T

T

A

N

C

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N

I

I

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Y

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A

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G

D
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D

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T

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R

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x
M

L
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L

T
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T

P
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P

I

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A

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I
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I

R

N

E

E

G

G

H

A

A

A

F

L

A

V

D

D

R

T

V

V

F

F

G

G

G

N

K

K

D

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T

R

S

K

V

T

S

D

Y

H

D

T

C

R

I

V

P

A

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S

A

A

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V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

L

T

I

E

E

S

E

Q

V

A

A

R

A

Q

K

A

E

F

F

G

-

G

E

N

K

I

V

K

A

V

V

Y

Y

S

M

S

S

D

S

F
|
F

R

T

P
|
P

-
x
L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

Y

E

K

R

K

G

F

L

V

Y

A

K

K

M

I

I

V

V

T

E

N

A

H

T

S

S

D

E

G

R

T

V

V

L

L

G

G

I

V

H

H

M

L

I

L

G

G

P

D

E

G

A

A

P

P

E

E

I

I

L

I

Q

Q

A

A

A

V

A

G

I

V

A

C

V

L

K

R

A

L

G

N

L

A

T

K

K

I

A

S

D

D

F

F

D

Y

A

N

T

T

V

I

A

G

L

V

H
|
H

P
|
P

S
x
T

M

S

A

A

E
|
E

L

L

V

C

L

S

M

M

R

R

binding flavin-adenine dinucleotide: I11 (= I13), G12 (= G14), G14 (= G16), S15 (= S17), G16 (= G18), D36 (≠ E37), V37 (≠ E38), A47 (vs. gap), A48 (vs. gap), G51 (= G43), T52 (= T44), G57 (= G49), C58 (= C50), K61 (= K53), G128 (≠ A117), T161 (= T143), F199 (≠ Y181), R288 (= R268), R291 (≠ K271), G327 (= G307), D328 (= D308), M334 (≠ Q314), L335 (= L315), T336 (= T316)
binding 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide: V59 (= V51), L63 (= L55), P337 (= P317), I340 (= I320), F397 (= F378), P399 (= P380), L400 (vs. gap), H462 (= H442), P463 (= P443), T464 (≠ S444), E467 (= E447), E468 (= E448)

6oezA Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor (+)-n-(cyclobutylmethyl)-3-{5-[1- (pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2s)-pyrro-lidin-2-yl]methyl}-1h- indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 2:469/485 of 6oezA

query
sites
6oezA

Y

F

D

D

L

L

F

V

V

V

I
|
I

G
|
G

A

A

G
|
G

S
|
S

G

G

V

L

R
x
E

A

A

S

G

R
x
W

I

N

A

A

S

T

-

L

H

Y

G

G

A

K

R

R

V

V

A

A

V

V

A

V

E
x
D

E

V

Y

Q

R

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

V
x
L

G

G

G
|
G

T
|
T

C
|
C

V

V

I

N

R

V

G
|
G

C
|
C

V

V

P

P

K
|
K

K

K

L

L

L

M

V

V

Y

T

G

G

S

A

H

Q

F

Y

A

M

E

D

E

H

L

L

Q

R

D

E

A

S

A

A

N

G

Y

F

G

G

W

W

T

E

V

F

E

D

K
x
G

M
x
S

S

S

F

V

-

K

-

A

D

N

W

W

P

K

T

K

L

L

R

I

D

A

A

A

V

K

L

N

K

E

D

A

V

V

D

L

R

D

L

I

N

N

T

K

A

S

Y
|
Y

T

E

S

G

T
x
M

L

F

E

N

N
x
D

N

T

K

E

-

G

V

L

E

D

R

F

F

F

L

L

E

G

R
x
W

A
x
G

T

S

V

L

T

E

G

S

P

K

N

N

T

V

V

V

R

V

L

V

-

R

-

E

-

T

-

A

-

D

-

P

-

K

G

S

G

A

S

V

G

K

R

E

E

R

I

L

S

Q

A

A

R

D

Y

H

I

I

L

L

V

L

A

A

T
|
T

G
|
G

A

S

W

W

P

P

V

Q

M

M

P

P

D

A

F

I

P

P

G

G

N

I

E

E

H

H

C

C

I

I

T

S

S

S

N

N

E

E

V

A

F

F

H

Y

L

L

E

P

N

E

L

P

P

P

K

R

R

R

V

V

V

L

I

T

S

V

G

G

A

G

G

G

Y
x
F

I

I

A

S

M

V

E
|
E

F

F

A

A

G

G

I

I

F

F

N

N

A

A

L

Y

-

K

-

P

G

G

C

G

H

K

V

V

T

T

V

L

V

C

N

Y

R

R

S

N

E

N

T

L

I

I

L

L

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R

G

G

Y

F

D

D

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E

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I

R

R

D

E

R

E

L

V

L

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Q

K

I

Q

T

L

M

T

A

A

R

N

G

G

I

I

E

E

Y

I

K

M

F

T

N

N

C

E

P

N

F

P

E

A

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A

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Q

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T

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F

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-

P

-

L

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A

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A

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V

M

A

A

T

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G

G

R
|
R

L

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x
R

T

T

D

N

G

D

L

L

G

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L

L

E

G

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N

A

V

G

G

I

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D

D

E

H

F

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T

A

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C

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N

I

I

Y

Y

A

A

V

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G
|
G

D
|
D

V

I

T

T

N

D

R

R

V

L

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x
M

L
|
L

T
|
T

P

P

I

V

A

A

I
|
I

R

N

E

E

G

G

H

A

A

A

F

L

A

V

D

D

R

T

V

V

F

F

G

G

G

N

K

K

D

P

T

R

S

K

V

T

S

D

Y

H

D

T

C

R

I

V

P

A

S

S

A

A

V

V

F

F

S

S

Q

I

P

P

L

I

A

G

G

T

V

C

G

G

L

L

T

I

E

E

S

E

Q

V

A

A

R

A

Q

K

A

E

F

F

G

-

G

E

N

K

I

V

K

A

V

V

Y

Y

S

M

S

S

D

S

F
|
F

R

T

P
|
P

-
x
L

M

M

K

H

N

N

I

I

F

S

G

G

H

S

R

K

P

Y

E

K

R

K

G

F

L

V

Y

A

K

K

M

I

I

V

V

T

E

N

A

H

T

S

S

D

E

G

R

T

V

V

L

L

G

G

I

V

H

H

M

L

I

L

G

G

P

D

E

G

A

A

P

P

E

E

I

I

L

I

Q

Q

A

A

A

V

A

G

I

V

A

C

V

L

K

R

A

L

G

N

L

A

T

K

K

I

A

S

D

D

F

F

D

Y

A

N

T

T

V

I

A
x
G

L

V

H
|
H

P
|
P

S
x
T

M
x
S

A

A

E
|
E

L

L

V

C

L
x
S

M

M

R

R

active site: S11 (= S17), L45 (≠ V41), C49 (= C45), C54 (= C50), K57 (= K53), G82 (≠ K78), S83 (≠ M79), F195 (≠ Y181), E199 (= E185), I336 (= I320), G456 (≠ A440), H458 (= H442), E463 (= E447)
binding 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid: F393 (= F378), P395 (= P380), L396 (vs. gap), P459 (= P443), T460 (≠ S444), S461 (≠ M445), E463 (= E447), E464 (= E448), S467 (≠ L451)
binding flavin-adenine dinucleotide: I7 (= I13), G8 (= G14), G10 (= G16), S11 (= S17), D32 (≠ E37), A43 (vs. gap), A44 (vs. gap), G47 (= G43), T48 (= T44), C49 (= C45), G53 (= G49), C54 (= C50), K57 (= K53), W123 (≠ R116), G124 (≠ A117), T157 (= T143), G158 (= G144), R284 (= R268), R287 (≠ K271), G323 (= G307), D324 (= D308), M330 (≠ Q314), L331 (= L315), T332 (= T316)
binding N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine: E15 (≠ R21), W18 (≠ R24), Y107 (= Y101), M110 (≠ T104), D113 (≠ N107)

Sites not aligning to the query:

active site: 482, 483

6oeyA Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1, 3-thiazol-2-yl}-1-{[(2s)-pyrrolidin-2-yl]methyl}-1h-indole (see paper)
40% identity, 98% coverage: 8:453/453 of query aligns to 2:469/485 of 6oeyA

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6oeyA

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active site: S11 (= S17), L45 (≠ V41), C49 (= C45), C54 (= C50), K57 (= K53), G82 (≠ K78), S83 (≠ M79), F195 (≠ Y181), E199 (= E185), I336 (= I320), G456 (≠ A440), H458 (= H442), E463 (= E447)
binding 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid: F393 (= F378), P395 (= P380), L396 (vs. gap), P459 (= P443), T460 (≠ S444), S461 (≠ M445), E463 (= E447), E464 (= E448), S467 (≠ L451)
binding flavin-adenine dinucleotide: G8 (= G14), G10 (= G16), S11 (= S17), G12 (= G18), D32 (≠ E37), V33 (≠ E38), A43 (vs. gap), A44 (vs. gap), G47 (= G43), T48 (= T44), C49 (= C45), G53 (= G49), C54 (= C50), K57 (= K53), G124 (≠ A117), T157 (= T143), G158 (= G144), R284 (= R268), R287 (≠ K271), G323 (= G307), D324 (= D308), M330 (≠ Q314), L331 (= L315), T332 (= T316)
binding 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole: W18 (≠ R24), S106 (≠ A100), G109 (≠ S103), M110 (≠ T104), D113 (≠ N107)

Sites not aligning to the query:

active site: 482, 483

Query Sequence

>WP_011445460.1 NCBI__GCF_000013325.1:WP_011445460.1
MAEQEFDYDLFVIGAGSGGVRASRIAASHGARVAVAEEYRVGGTCVIRGCVPKKLLVYGS
HFAEELQDAANYGWTVEKMSFDWPTLRDAVLKDVDRLNTAYTSTLENNKVERFLERATVT
GPNTVRLGGSGREISARYILVATGAWPVMPDFPGNEHCITSNEVFHLENLPKRVVISGAG
YIAMEFAGIFNALGCHVTVVNRSETILRGYDESLRDRLLQITMARGIEYKFNCPFEKVEK
QADGSLQVFLAGQPDPLAADIVLVATGRLPKTDGLGLETAGIELGAQGEIPVDDHGRTAC
DSIYAVGDVTNRVQLTPIAIREGHAFADRVFGGKDTSVSYDCIPSAVFSQPPLAGVGLTE
SQARQAFGGNIKVYSSDFRPMKNIFGHRPERGLYKMIVEATSERVLGIHMIGPEAPEILQ
AAAIAVKAGLTKADFDATVALHPSMAEELVLMR

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