SitesBLAST

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, 98% coverage: 6:448/450 of query aligns to 5:474/492 of 6bu7A

query
sites
6bu7A

Y

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D

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L

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I

G
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G

A

A

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x
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-

Y

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x
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N
x
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-

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x
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P

active site: S14 (= S15), L48 (≠ F39), C52 (= C43), C57 (= C48), K60 (= K51), G85 (= G76), S86 (≠ A77), F198 (≠ Y177), E202 (= E181), I339 (≠ T314), G459 (= G433), H461 (= H435), E466 (= E440)
binding flavin-adenine dinucleotide: I10 (= I11), G11 (= G12), G13 (= G14), S14 (= S15), V34 (≠ A34), D35 (≠ E35), V36 (≠ N36), A47 (vs. gap), G50 (= G41), T51 (= T42), C52 (= C43), G56 (= G47), C57 (= C48), K60 (= K51), W126 (≠ Q114), G127 (≠ A115), A159 (= A138), T160 (= T139), G161 (= G140), I199 (= I178), R287 (= R262), R290 (≠ N265), 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 (≠ R22), Y110 (= Y99), M113 (≠ L102), 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, 98% coverage: 6:448/450 of query aligns to 5:474/492 of 6btlA

query
sites
6btlA

Y

F

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L

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-

Y

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A
x
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x
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C

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active site: S14 (= S15), L48 (≠ F39), C52 (= C43), C57 (= C48), K60 (= K51), G85 (= G76), S86 (≠ A77), F198 (≠ Y177), E202 (= E181), I339 (≠ T314), G459 (= G433), H461 (= H435), E466 (= E440)
binding flavin-adenine dinucleotide: I10 (= I11), G11 (= G12), G13 (= G14), S14 (= S15), V34 (≠ A34), D35 (≠ E35), V36 (≠ N36), G50 (= G41), T51 (= T42), C52 (= C43), G56 (= G47), C57 (= C48), K60 (= K51), G127 (≠ A115), A159 (= A138), T160 (= T139), G161 (= G140), R287 (= R262), R290 (≠ N265), G326 (= G301), D327 (= D302), M333 (≠ N308), 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 (≠ R22), Y110 (= Y99), M113 (≠ L102), D116 (= D104)

Sites not aligning to the query:

active site: 485, 486

5sa3B Pandda analysis group deposition -- crystal structure of trypanosoma brucei trypanothione reductase in complex with z2856434874 (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 3:472/483 of 5sa3B

query
sites
5sa3B

Y

F

G

D

L

L

F

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I

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G

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G

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W

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x
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x
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-

Y

-
x
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G

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T

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C

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V

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C

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K

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K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T

I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F
|
F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

I

G

G

I

V

H

H

P

P

T

T

A

S

A

A

E
|
E

F

L

V

C

T
x
S

M

M

R

R

K

T

P

P

binding flavin-adenine dinucleotide: I8 (= I11), G9 (= G12), G11 (= G14), S12 (= S15), G13 (= G16), V32 (≠ A34), D33 (≠ E35), V34 (≠ N36), A44 (vs. gap), A45 (vs. gap), G48 (= G41), T49 (= T42), C50 (= C43), G54 (= G47), C55 (= C48), K58 (= K51), G125 (≠ A115), T158 (= T139), G159 (= G140), F196 (≠ Y177), I197 (= I178), R285 (= R262), R288 (≠ N265), G324 (= G301), D325 (= D302), M331 (≠ N308), L332 (= L309), T333 (= T310)
binding magnesium ion: F112 (≠ L103), T115 (≠ N105), L118 (≠ V108)
binding 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol: F394 (= F371), E464 (= E440), E465 (= E441), S468 (≠ T444)

5sa2B Pandda analysis group deposition -- crystal structure of trypanosoma brucei trypanothione reductase in complex with z1148747945 (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 3:472/483 of 5sa2B

query
sites
5sa2B

Y

F

G

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

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F

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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G

G

A

S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y

Y

E

E

N

G

L

M

L
x
F

-

N

D

D

N
x
T

A

E

G

G

V
x
L

T

D

I

F

Y

F

E

L

G

G

Q

W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E

E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T

I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F

F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A
x
S

V

D

F

F

D
x
Y

S

N

T

T

I

I

G

G

I

V

H

H

P

P

T

T

A

S

A

A

E

E

F

L

V

C

T

S

M

M

R
|
R

K

T

P

P

binding flavin-adenine dinucleotide: I8 (= I11), G9 (= G12), G11 (= G14), S12 (= S15), G13 (= G16), V32 (≠ A34), D33 (≠ E35), V34 (≠ N36), A44 (vs. gap), A45 (vs. gap), G48 (= G41), T49 (= T42), C50 (= C43), G54 (= G47), C55 (= C48), K58 (= K51), G125 (≠ A115), T158 (= T139), G159 (= G140), F196 (≠ Y177), I197 (= I178), R285 (= R262), R288 (≠ N265), G324 (= G301), D325 (= D302), M331 (≠ N308), L332 (= L309), T333 (= T310)
binding magnesium ion: F112 (≠ L103), T115 (≠ N105), L118 (≠ V108)
binding N-(3-methylpyridin-4-yl)acetamide: S450 (≠ A426), Y453 (≠ D429), R470 (= R446)

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)
41% identity, 98% coverage: 6:448/450 of query aligns to 2:471/485 of 6oezA

query
sites
6oezA

Y

F

G

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

A

G

R
x
W

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A

V

E
x
D

N

V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y
|
Y

E

E

N

G

L
x
M

L

F

-

N

D
|
D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T
x
I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F
|
F

T

T

P
|
P

M
x
L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

I

G
|
G

I

V

H
|
H

P
|
P

T
|
T

A
x
S

A

A

E
|
E

F

L

V

C

T
x
S

M

M

R

R

K

T

P

P

active site: S11 (= S15), L45 (≠ F39), C49 (= C43), C54 (= C48), K57 (= K51), G82 (= G76), S83 (≠ A77), F195 (≠ Y177), E199 (= E181), I336 (≠ T314), G456 (= G433), H458 (= H435), E463 (= E440)
binding 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid: F393 (= F371), P395 (= P373), L396 (≠ M374), P459 (= P436), T460 (= T437), S461 (≠ A438), E463 (= E440), E464 (= E441), S467 (≠ T444)
binding flavin-adenine dinucleotide: I7 (= I11), G8 (= G12), G10 (= G14), S11 (= S15), D32 (≠ E35), A43 (vs. gap), A44 (vs. gap), G47 (= G41), T48 (= T42), C49 (= C43), G53 (= G47), C54 (= C48), K57 (= K51), W123 (≠ Q114), G124 (≠ A115), T157 (= T139), G158 (= G140), R284 (= R262), R287 (≠ N265), G323 (= G301), D324 (= D302), M330 (≠ N308), L331 (= L309), T332 (= T310)
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 (≠ R19), W18 (≠ R22), Y107 (= Y99), M110 (≠ L102), D113 (= D104)

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)
41% identity, 98% coverage: 6:448/450 of query aligns to 2:471/485 of 6oeyA

query
sites
6oeyA

Y

F

G

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
x
W

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A

V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I
x
S

Y

Y

E

E

N
x
G

L
x
M

L

F

-

N

D
|
D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q

W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T
x
I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F
|
F

T

T

P
|
P

M
x
L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

I

G
|
G

I

V

H
|
H

P
|
P

T
|
T

A
x
S

A

A

E
|
E

F

L

V

C

T
x
S

M

M

R

R

K

T

P

P

active site: S11 (= S15), L45 (≠ F39), C49 (= C43), C54 (= C48), K57 (= K51), G82 (= G76), S83 (≠ A77), F195 (≠ Y177), E199 (= E181), I336 (≠ T314), G456 (= G433), H458 (= H435), E463 (= E440)
binding 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid: F393 (= F371), P395 (= P373), L396 (≠ M374), P459 (= P436), T460 (= T437), S461 (≠ A438), E463 (= E440), E464 (= E441), S467 (≠ T444)
binding flavin-adenine dinucleotide: G8 (= G12), G10 (= G14), S11 (= S15), G12 (= G16), D32 (≠ E35), V33 (≠ N36), A43 (vs. gap), A44 (vs. gap), G47 (= G41), T48 (= T42), C49 (= C43), G53 (= G47), C54 (= C48), K57 (= K51), G124 (≠ A115), T157 (= T139), G158 (= G140), R284 (= R262), R287 (≠ N265), G323 (= G301), D324 (= D302), M330 (≠ N308), L331 (= L309), T332 (= T310)
binding 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole: W18 (≠ R22), S106 (≠ I98), G109 (≠ N101), M110 (≠ L102), D113 (= D104)

Sites not aligning to the query:

active site: 482, 483

6oexA Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1h-indol- 5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-n-(2,2,2- trifluoroethyl)prop-2-yn-1-amine (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 2:471/485 of 6oexA

query
sites
6oexA

Y

F

G

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
x
W

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A

V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I
x
S

Y

Y

E

E

N
x
G

L
x
M

L

F

-

N

D

D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G

G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T
x
I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F

F

T

T

P
|
P

M
x
L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

I

G
|
G

I

V

H
|
H

P

P

T
|
T

A
x
S

A

A

E
|
E

F

L

V

C

T
x
S

M

M

R

R

K

T

P

P

active site: S11 (= S15), L45 (≠ F39), C49 (= C43), C54 (= C48), K57 (= K51), G82 (= G76), S83 (≠ A77), F195 (≠ Y177), E199 (= E181), I336 (≠ T314), G456 (= G433), H458 (= H435), E463 (= E440)
binding 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid: P395 (= P373), L396 (≠ M374), T460 (= T437), S461 (≠ A438), E463 (= E440), E464 (= E441), S467 (≠ T444)
binding flavin-adenine dinucleotide: I7 (= I11), G8 (= G12), G10 (= G14), S11 (= S15), G12 (= G16), D32 (≠ E35), V33 (≠ N36), A43 (vs. gap), A44 (vs. gap), G47 (= G41), T48 (= T42), C49 (= C43), G53 (= G47), C54 (= C48), K57 (= K51), W123 (≠ Q114), G124 (≠ A115), T157 (= T139), R284 (= R262), R287 (≠ N265), G323 (= G301), D324 (= D302), M330 (≠ N308), L331 (= L309), T332 (= T310)
binding 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine: W18 (≠ R22), S106 (≠ I98), G109 (≠ N101), M110 (≠ L102)

Sites not aligning to the query:

active site: 482, 483

5sa0A Pandda analysis group deposition -- crystal structure of trypanosoma brucei trypanothione reductase in complex with z1506050651 (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 2:471/485 of 5sa0A

query
sites
5sa0A

Y

F

G

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

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F

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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G

G

A

S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y

Y

E

E

N

G

L

M

L
x
F

-

N

D

D

N
x
T

A

E

G

G

V
x
L

T
x
D

I

F

Y

F

E

L

G

G

Q

W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E

E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F
|
F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T

I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T
x
S

A
|
A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F

F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

I

G

G

I

V

H

H

P

P

T

T

A

S

A

A

E

E

F

L

V

C

T

S

M

M

R

R

K

T

P

P

binding flavin-adenine dinucleotide: I7 (= I11), G8 (= G12), G10 (= G14), S11 (= S15), G12 (= G16), V31 (≠ A34), D32 (≠ E35), V33 (≠ N36), A43 (vs. gap), A44 (vs. gap), G47 (= G41), T48 (= T42), C49 (= C43), G53 (= G47), C54 (= C48), K57 (= K51), G124 (≠ A115), T157 (= T139), G158 (= G140), F195 (≠ Y177), I196 (= I178), R284 (= R262), R287 (≠ N265), G323 (= G301), D324 (= D302), M330 (≠ N308), L331 (= L309), T332 (= T310)
binding magnesium ion: F111 (≠ L103), T114 (≠ N105), L117 (≠ V108), D118 (≠ T109)
binding (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide: F195 (≠ Y177), F227 (= F206), S361 (≠ T339), A362 (= A340)

4nevA Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor ep127 (5-{5-[1-(pyrrolidin-1-yl) cyclohexyl]-1,3-thiazol-2-yl}-1h-indole) (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 2:471/485 of 4nevA

query
sites
4nevA

Y

F

G

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
x
W

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I
x
S

Y

Y

E

E

N

G

L
x
M

L

F

-

N

D
|
D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

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E

-

T

-

A

-

D

-

P

-

K

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-

A

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V

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K

Q

E

Q

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Y

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R

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C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
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G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T
x
I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F

F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

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

K

T

P

P

active site: S11 (= S15), L45 (≠ F39), C49 (= C43), C54 (= C48), K57 (= K51), G82 (= G76), S83 (≠ A77), F195 (≠ Y177), E199 (= E181), I336 (≠ T314), G456 (= G433), H458 (= H435), E463 (= E440)
binding 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole: W18 (≠ R22), S106 (≠ I98), M110 (≠ L102), D113 (= D104)
binding flavin-adenine dinucleotide: I7 (= I11), G8 (= G12), G10 (= G14), S11 (= S15), G12 (= G16), V31 (≠ A34), D32 (≠ E35), V33 (≠ N36), A43 (vs. gap), A44 (vs. gap), G47 (= G41), T48 (= T42), C49 (= C43), G53 (= G47), C54 (= C48), K57 (= K51), W123 (≠ Q114), G124 (≠ A115), T157 (= T139), G158 (= G140), R284 (= R262), R287 (≠ N265), G323 (= G301), D324 (= D302), M330 (≠ N308), L331 (= L309), T332 (= T310)

Sites not aligning to the query:

active site: 482, 483

8pf4A Crystal structure of trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl) (4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 7:476/490 of 8pf4A

query
sites
8pf4A

Y

F

G

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
x
W

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F

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

L
|
L

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G

G

A

S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y

Y

E

E

N

G

L

M

L

F

-

N

D

D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G

G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E

E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

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P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T

I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

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N

K

K

R

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P

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V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F
|
F

T

T

P
|
P

M
x
L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

I

G

G

I

V

H

H

P
|
P

T
|
T

A

S

A

A

E

E

F

L

V

C

T

S

M

M

R

R

K

T

P

P

binding flavin-adenine dinucleotide: I12 (= I11), G13 (= G12), G15 (= G14), S16 (= S15), G17 (= G16), V36 (≠ A34), D37 (≠ E35), V38 (≠ N36), A48 (vs. gap), A49 (vs. gap), G52 (= G41), T53 (= T42), C54 (= C43), V57 (= V46), G58 (= G47), C59 (= C48), K62 (= K51), W128 (≠ Q114), G129 (≠ A115), T162 (= T139), F200 (≠ Y177), I201 (= I178), R289 (= R262), R292 (≠ N265), G328 (= G301), D329 (= D302), M335 (≠ N308), L336 (= L309), T337 (= T310)
binding ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide: W23 (≠ R22), V60 (= V49), K63 (= K52), L64 (= L53), F398 (= F371), P400 (= P373), L401 (≠ M374), P464 (= P436), T465 (= T437)

2wpfA Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (ddd00085762) (see paper)
41% identity, 98% coverage: 6:448/450 of query aligns to 7:476/490 of 2wpfA

query
sites
2wpfA

Y

F

G

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

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y
|
Y

E

E

N

G

L
x
M

L
x
F

-

N

D

D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T
x
I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F

F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

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

K

T

P

P

active site: S16 (= S15), L50 (≠ F39), C54 (= C43), C59 (= C48), K62 (= K51), G87 (= G76), S88 (≠ A77), F200 (≠ Y177), E204 (= E181), I341 (≠ T314), G461 (= G433), H463 (= H435), E468 (= E440)
binding flavin-adenine dinucleotide: I12 (= I11), G13 (= G12), G15 (= G14), S16 (= S15), V36 (≠ A34), D37 (≠ E35), V38 (≠ N36), A48 (vs. gap), A49 (vs. gap), G52 (= G41), T53 (= T42), C54 (= C43), G58 (= G47), C59 (= C48), K62 (= K51), W128 (≠ Q114), G129 (≠ A115), T162 (= T139), G163 (= G140), F200 (≠ Y177), I201 (= I178), R289 (= R262), R292 (≠ N265), G328 (= G301), D329 (= D302), M335 (≠ N308), L336 (= L309), T337 (= T310)
binding 3-[(4s)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4h)-yl]-n,n-dimethylpropan-1-amine: S16 (= S15), L19 (≠ V18), E20 (≠ R19), W23 (≠ R22), Y112 (= Y99), M115 (≠ L102), F116 (≠ L103)

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, 98% coverage: 6:448/450 of query aligns to 7:476/490 of 2wpeA

query
sites
2wpeA

Y

F

G

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

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N
x
V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y
|
Y

E

E

N

G

L
x
M

L
x
F

-

N

D

D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I

I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

R

R

G

G

F

F

D

D

E

E

D

T

I

I

R

R

D

E

F

E

V

V

V

T

Q

K

E

Q

M

L

R

T

K

A

K

N

G

G

I

I

D

E

I

I

L

M

L

T

N

N

T

E

Q

N

I

P

N

A

A

K

I

V

A

S

K

L

T

N

A

T

S

D

G

G

F

S

T

K

A

H

Q

V

T

T

-

F

E

E

E

S

G

G

T

K

T

T

L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

E

G

A

N

L

V

G

G

V

V

E

K

L

L

G

T

E

P

S

K

G

G

A

G

I

V

K

Q

V

V

N

D

E

E

S

F

Y

S

Q

R

T

T

N

N

I

V

P

P

S

N

I

I

Y

Y

A

A

L

I

G
|
G

D
|
D

V

I

T

T

H

D

R

R

I

L

N
x
M

L
|
L

T
|
T

P

P

V

V

A

A

T
x
I

A

N

E

E

A

G

M

A

A

A

L

L

V

V

N

D

G

T

L

V

Y

F

S

G

D

N

K

K

R

P

T

R

P

K

V

T

D

D

Y

H

D

T

N

R

I

V

P

A

T

S

A

A

V

V

F

F

C

S

Q

I

P

P

N

P

V

I

G

G

T

T

V

C

G

G

L

L

T

I

E

E

T

E

E

V

A

A

R

A

K

K

R

E

F

F

D

E

D

K

I

V

A

A

V

V

F

Y

K

M

S

S

V

S

F

F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

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

K

T

P

P

active site: S16 (= S15), L50 (≠ F39), C54 (= C43), C59 (= C48), K62 (= K51), G87 (= G76), S88 (≠ A77), F200 (≠ Y177), E204 (= E181), I341 (≠ T314), G461 (= G433), H463 (= H435), E468 (= E440)
binding flavin-adenine dinucleotide: I12 (= I11), G13 (= G12), G15 (= G14), S16 (= S15), G17 (= G16), V36 (≠ A34), D37 (≠ E35), V38 (≠ N36), A48 (vs. gap), A49 (vs. gap), G52 (= G41), T53 (= T42), C54 (= C43), G58 (= G47), C59 (= C48), K62 (= K51), W128 (≠ Q114), G129 (≠ A115), T162 (= T139), G163 (= G140), F200 (≠ Y177), R289 (= R262), R292 (≠ N265), G328 (= G301), D329 (= D302), M335 (≠ N308), L336 (= L309), T337 (= T310)
binding n-{2-[(4s)-6-chloro-2-methyl-4-phenylquinazolin-3(4h)-yl]ethyl}furan-2-carboxamide: L19 (≠ V18), E20 (≠ R19), W23 (≠ R22), Y112 (= Y99), M115 (≠ L102), F116 (≠ L103)

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, 98% coverage: 6:448/450 of query aligns to 7:476/490 of 2wp6A

query
sites
2wp6A

Y

F

G

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

M

N

A

A

G

T

M

L

-

Y

G

G

V

K

R

R

V

V

A

A

I

V

A
x
V

E
x
D

N

V

R

Q

Y

T

-

S

-

H

-

G

-

P

-

F

-

Y

-
x
A

-

A

F
x
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

F

M

V

V

Y

T

A

G

S

A

H

Q

F

Y

H

M

E

D

D

H

F

L

R

R

A

E

A

S

K

A

G

G

F

F

G

G

W

W

T

E

V

F

G

D

G
|
G

A
x
S

Q

S

F

V

-

K

-

A

D

N

W

W

P

K

R

K

L

L

L

I

A

A

N

A

K

K

N

N

Q

E

E

A

I

V

N

L

R

D

L

I

Q

N

G

K

I

S

Y
|
Y

E

E

N

G

L
x
M

L
x
F

-

N

D

D

N

T

A

E

G

G

V

L

T

D

I

F

Y

F

E

L

G

G

Q
x
W

A
x
G

S

S

L

L

V

E

D

S

A

K

H

N

T

V

V

V

R

V

V

V

G

R

D

E

-

T

-

A

-

D

-

P

-

K

-

S

-

A

-

V

-

K

Q

E

Q

R

Y

L

R

Q

C

A

G

D

R

H

I

I

L

L

I

L

A

A

T
|
T

G
|
G

G

S

W

W

P

P

A

Q

I

M

P

P

D

A

M

I

P

P

G

G

K

I

E

E

H

H

I

C

V

I

S

S

N

N

E

E

M

A

F

F

A

Y

L

L

E

P

V

E

L

P

P

P

K

R

R

R

I

V

L

L

I

T

V

V

G

G

Y
x
F

I
|
I

A

S

V

V

E
|
E

F

F

A

A

G

G

I

I

M

F

H

N

G

A

L

Y

-

K

-

P

G

G

V

G

E

K

T

V

T

T

L

L

C

C

Y

Y

R

R

G

N

D

N

K

L

L

I

L

L

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R

G

G

F

F

D

D

E

E

D

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I

I

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D

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F

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V

V

V

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Q

K

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Q

M

L

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T

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A

K

N

G

G

I

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I

I

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L

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N

N

T

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N

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P

N

A

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A

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L

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A

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G

F

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-

F

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L

L

D

D

A

V

D

D

L

V

V

V

L

M

Y

M

A

A

T

I

G

G

R
|
R

A

I

P

P

N
x
R

I

T

A

N

G

D

L

L

G

Q

L

L

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G

A

N

L

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G

G

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V

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N

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L

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G
|
G

D
|
D

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x
M

L
|
L

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|
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I

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V

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F

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N

P

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G

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C

G

G

L

L

T

I

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T

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A

A

R

A

K

K

R

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F

F

D

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D

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A

A

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V

F

Y

K

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S

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V

S

F

F

T

T

P

P

M

L

K

M

H

H

T

N

L

I

S

S

G

G

L

S

G

K

E

Y

K

K

T

K

L

F

M

V

K

A

M

K

I

I

V

V

R

T

R

N

S

H

T

S

D

D

-

G

K

T

V

V

L

L

G

G

I

V

H

H

M

L

V

L

G

G

A

D

D

G

A

A

G

P

E

E

I

I

Q

Q

G

A

M

V

A

G

V

V

A

C

I

L

R

R

A

L

G

N

A

A

T

K

K

I

A

S

V

D

F

F

D

Y

S

N

T

T

I

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

K

T

P

P

active site: S16 (= S15), L50 (≠ F39), C54 (= C43), C59 (= C48), K62 (= K51), G87 (= G76), S88 (≠ A77), F200 (≠ Y177), E204 (= E181), I341 (≠ T314), G461 (= G433), H463 (= H435), E468 (= E440)
binding flavin-adenine dinucleotide: I12 (= I11), G13 (= G12), G15 (= G14), S16 (= S15), G17 (= G16), V36 (≠ A34), D37 (≠ E35), A48 (vs. gap), G52 (= G41), T53 (= T42), C54 (= C43), G58 (= G47), C59 (= C48), K62 (= K51), W128 (≠ Q114), G129 (≠ A115), T162 (= T139), G163 (= G140), F200 (≠ Y177), I201 (= I178), R289 (= R262), R292 (≠ N265), G328 (= G301), D329 (= D302), M335 (≠ N308), L336 (= L309), T337 (= T310)
binding (4s)-3-benzyl-6-chloro-2-methyl-4-phenyl-3,4-dihydroquinazoline: L19 (≠ V18), E20 (≠ R19), W23 (≠ R22), Y112 (= Y99), M115 (≠ L102), F116 (≠ L103)

Sites not aligning to the query:

active site: 487, 488

Query Sequence

>WP_029151749.1 NCBI__GCF_000384075.1:WP_029151749.1
MTNYDYGLFVIGAGSGGVRAARMAAGMGVRVAIAENRYFGGTCVNVGCVPKKLFVYASHF
HEDFRAAKGFGWTVGGAQFDWPRLLANKNQEINRLQGIYENLLDNAGVTIYEGQASLVDA
HTVRVGDQQYRCGRILIATGGWPAIPDMPGKEHIVSSNEMFALEVLPKRILIVGGGYIAV
EFAGIMHGLGVETTLCYRGDKLLRGFDEDIRDFVVQEMRKKGIDILLNTQINAIAKTASG
FTAQTEEGTTLDADLVLYATGRAPNIAGLGLEALGVELGESGAIKVNESYQTNIPSIYAL
GDVTHRINLTPVATAEAMALVNGLYSDKRTPVDYDNIPTAVFCQPNVGTVGLTETEARKR
FDDIAVFKSVFTPMKHTLSGLGEKTLMKMIVRRSTDKVLGIHMVGADAGEIIQGMAVAIR
AGATKAVFDSTIGIHPTAAEEFVTMRKPVD

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