SitesBLAST

6biiA Crystal structure of pyrococcus yayanosii glyoxylate hydroxypyruvate reductase in complex with NADP and malonate (re-refinement of 5aow) (see paper)
59% identity, 99% coverage: 2:320/323 of query aligns to 3:325/332 of 6biiA

query
sites
6biiA

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active site: L99 (= L98), R240 (= R235), D264 (= D259), E269 (= E264), H287 (= H282)
binding nadp nicotinamide-adenine-dinucleotide phosphate: V75 (= V74), T103 (= T102), G156 (= G151), F157 (≠ A152), G158 (= G153), R159 (= R154), I160 (= I155), A179 (≠ D174), R180 (≠ F175), S181 (≠ E176), K183 (= K178), V211 (= V206), P212 (= P207), E216 (≠ Q211), T217 (= T212), V238 (≠ T233), A239 (= A234), R240 (= R235), D264 (= D259), H287 (= H282), G289 (= G284)

2dbqA Crystal structure of glyoxylate reductase (ph0597) from pyrococcus horikoshii ot3, complexed with NADP (i41) (see paper)
56% identity, 99% coverage: 2:320/323 of query aligns to 4:326/333 of 2dbqA

query
sites
2dbqA

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active site: L100 (= L98), R241 (= R235), D265 (= D259), E270 (= E264), H288 (= H282)
binding nadp nicotinamide-adenine-dinucleotide phosphate: V76 (= V74), T104 (= T102), L158 (≠ A152), G159 (= G153), R160 (= R154), I161 (= I155), S180 (≠ D174), R181 (≠ F175), T182 (≠ E176), A211 (≠ H205), V212 (= V206), P213 (= P207), T218 (= T212), I239 (≠ T233), A240 (= A234), R241 (= R235), D265 (= D259), H288 (= H282), G290 (= G284)

O58320 Glyoxylate reductase; EC 1.1.1.26 from Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 / NBRC 100139 / OT-3)
56% identity, 99% coverage: 2:320/323 of query aligns to 4:326/334 of O58320

query
sites
O58320

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LGRI 158:161 (≠ AGRI 152:155) binding NADP(+)
SRT 180:182 (≠ DFE 174:176) binding NADP(+)
IAR 239:241 (≠ TAR 233:235) binding NADP(+)
HIG 288:290 (= HIG 282:284) binding NADP(+)

2gcgA Ternary crystal structure of human glyoxylate reductase/hydroxypyruvate reductase (see paper)
40% identity, 95% coverage: 1:308/323 of query aligns to 3:315/324 of 2gcgA

query
sites
2gcgA

M

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A

E

S

K

G

K

K

I

I

Y

A

A

A

G

G

L

L

D
|
D

V

V

Y

T

E

S

R

P

E
|
E

P

P

-

L

E

P

F

T

E

N

P

H

E

P

L

L

A

L

E

T

L

L

D

K

N

N

V

C

V

V

M

I

L

L

P

P

H
|
H

I

I

G
|
G

S

S

A

A

T

T

E

H

E

R

S

T

R

R

L

N

D

T

M

M

A

S

M

L

L

L

A

A

N

N

I

L

V

L

D

A

F

G

I

L

E

R

G

G

active site: L103 (= L98), R241 (= R235), D265 (= D259), E270 (= E264), H289 (= H282)
binding (2r)-2,3-dihydroxypropanoic acid: L55 (= L51), S78 (≠ A73), V79 (= V74), G80 (= G75), R241 (= R235), H289 (= H282)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: V79 (= V74), T107 (= T102), G156 (= G151), G158 (= G153), I160 (= I155), G180 (≠ D174), R181 (≠ F175), R184 (≠ K178), C212 (≠ V206), S213 (≠ P207), T218 (= T212), I239 (≠ T233), R241 (= R235), D265 (= D259), H289 (= H282), G291 (= G284)

Q9UBQ7 Glyoxylate reductase/hydroxypyruvate reductase; EC 1.1.1.79; EC 1.1.1.81 from Homo sapiens (Human) (see paper)
40% identity, 95% coverage: 1:308/323 of query aligns to 7:319/328 of Q9UBQ7

query
sites
Q9UBQ7

M

M

K

K

I

V

L

F

V

V

T

T

R

R

I

I

M

P

E

A

P

E

A

G

I

R

E

V

L

A

L

L

K

A

K

R

Y

A

G

A

E

D

V

C

E

E

V

V

N

E

P

Q

-

W

-

D

H

S

D

D

R

E

P

P

M

I

T

P

R

A

E

K

E

E

L

L

L

E

S

R

A

G

I

V

K

A

D

G

K

A

D

H

A

G

V

L

L

L

T

C

Q

L

L

L

V

S

D

D

K

H

V

V

D

D

K

K

E

R

F

I

F

L

D

D

H

A

A

A

-

G

P

A

N

N

V

L

K

K

I

V

V

I

A

S

N

T

Y

M

A

S

V
|
V

G
|
G

Y

I

D

D

N

H

I

L

D

A

V

L

E

D

E

E

A

I

T

K

R

K

R

R

G

G

V

I

Y

R

V

V

T

G

N

Y

T

T

P

P

D

D

V

V

L

L

T

T

N

D

A

T

T

T

A

A

E

E

L

L

A

A

W

V

A

S

L

L

F

L

A

T

A

C

R

R

I

L

V

P

E

E

A

A

D

I

K

E

F

E

M

V

R

K

G

N

G

G

H

G

Y

W

K

T

G

S

W

W

G

K

P

P

M

L

L

W

F

L

L

C

G

G

K

Y

G

G

V

L

T

T

G

Q

K

S

T

T

L

V

G

G

V

I

I

I

G

G

A

L

G
|
G

R
|
R

I
|
I

G

G

Q

Q

A

A

F

I

A

A

R

R

M

R

S

L

R

K

G

P

F

F

N

G

M

V

-

Q

K

R

I

F

L

L

Y

Y

Y

T

D

G

F
x
R

E
x
Q

R
x
P

K
x
R

E

P

N

E

F

E

E

A

K

A

E

E

L

F

G

Q

A

A

Q

E

Y

F

V

V

P

S

L

T

D

P

E

E

L

L

L

A

K

A

E

Q

A

S

D

D

F

F

I

I

S

V

I

V

H

A

V

C

P
x
S

L

L

T

T

P

P

Q

A

T

T

R

E

H

G

L

L

I

C

G

N

E

K

R

D

E

F

F

F

S

Q

L

K

M

M

K

K

P

E

S

T

A

A

I

V

L

F

I

I

N

N

T
x
I

A

S

R
|
R

G

G

P

D

I

V

V

V

D

N

E

Q

K

D

A

D

L

L

V

Y

K

Q

A

A

L

L

K

A

E

S

K

G

K

K

I

I

Y

A

A

A

G

G

L

L

D
|
D

V

V

Y

T

E

S

R

P

E

E

P

P

-

L

E

P

F

T

E

N

P

H

E

P

L

L

A

L

E

T

L

L

D

K

N

N

V

C

V

V

M

I

L

L

P

P

H
|
H

I
|
I

G
|
G

S
|
S

A

A

T

T

E

H

E

R

S

T

R

R

L

N

D

T

M

M

A

S

M

L

L

L

A

A

N

N

I

L

V

L

D

A

F

G

I

L

E

R

G

G

VG 83:84 (= VG 74:75) binding substrate
GRI 162:164 (= GRI 153:155) binding NADP(+)
RQPR 185:188 (≠ FERK 175:178) binding NADP(+)
S217 (≠ P207) binding NADP(+)
I243 (≠ T233) binding NADP(+)
R245 (= R235) binding substrate
D269 (= D259) binding substrate
HIGS 293:296 (= HIGS 282:285) binding substrate
G295 (= G284) binding NADP(+)

4e5kA Thermostable phosphite dehydrogenase in complex with NAD and sulfite (see paper)
35% identity, 98% coverage: 2:317/323 of query aligns to 4:327/329 of 4e5kA

query
sites
4e5kA

K

K

I

L

L

V

V

I

T

T

R

H

R

R

I

V

M

H

E

E

P

E

A

I

I

L

E

Q

L

L

K

A

K

P

Y

H

G

C

E

E

V

L

E

I

V

T

N

N

P

Q

H

T

D

D

R

S

P

T

M

L

T

T

R

R

E

E

L

I

L

L

S

R

A

R

I

C

K

R

D

D

K

A

D

Q

A

A

V

M

L

M

T

A

Q

F

L
x
M

V

P

D

D

K

R

V

V

D

D

K

A

E

D

F

F

F

L

D

Q

H

A

A

C

P

P

N

E

V

L

K

R

I

V

V

I

A

G

N

C

Y

A

A
x
L

V
x
K

G
|
G

Y

F

D

D

N

N

I

F

D

D

V

V

E

D

E

A

A

C

T

T

R

A

R

R

G

G

V

V

Y

W

V

L

T

T

N

F

T

V

P

P

D

D

V

L

L
|
L

T

T

N

V

A

P

T
|
T

A

A

E

E

L

L

A

A

W

I

A

G

L

L

L

A

F

V

A

G

A

L

A

G

R

R

R

H

I

L

V

R

E

A

A

A

D

D

K

A

F

F

M

V

R

R

G

S

G

G

H

K

Y

F

K

R

G

G

W

W

G

Q

P

P

M

R

L

-

F

F

L

Y

G

G

K

T

G

G

V

L

T

D

G

N

K

A

T

T

L

V

G

G

V

F

I

L

G
|
G

A

M

G
|
G

R
x
A

I
|
I

G

G

Q

L

A

A

F

M

A

A

R

D

M

R

S

L

R

Q

G

G

F

W

N

G

M

A

K

T

I

L

L

Q

Y

Y

Y
x
H

D
x
E

F
x
A

E

K

R

A

K

L

E

D

-

T

N

Q

F

T

E

E

K

Q

E

R

L

L

G

G

A

L

Q

R

Y

Q

V

V

P

A

L

C

D

S

E

E

L

L

L

F

K

A

E

S

A

S

D

D

F

F

I

I

S

L

I

L

H
x
A

V
x
L

P
|
P

L

L

T

N

P

A

Q

D

T

T

R

L

H

H

L

L

I

V

G

N

E

A

R

E

E

L

F

L

S

A

L

L

M

V

K

R

P

P

S

G

A

A

I

L

L

L

I

V

N

N

T
x
P

A
x
C

R
|
R

G

G

P

S

I

V

V

V

D

D

E

E

K

A

A

A

L

V

V

L

K

A

A

A

L

L

K

E

E

R

K

G

K

Q

I

L

Y

G

A

G

A

Y

G

A

L

A

D
|
D

V

V

Y

F

E

E

-

M

-
x
E

-

D

-

W

-

A

-

R

-

A

-

D

R

R

E

P

P

Q

E

Q

F

I

E

D

P

P

E

A

L

L

A

L

E

A

L

H

D

P

N

N

V

T

V

L

M

F

L

T

P

P

H
|
H

I

I

G
|
G

S

S

A

A

T

V

E

R

E

A

S

V

R

R

L

L

D

E

M

I

A

E

M

R

L

C

A

A

N

Q

N

N

I

I

V

L

D

Q

F

A

I

L

E

A

G

G

R

E

V

R

P

P

R

I

T

N

L

A

V

V

N

N

K

R

active site: L100 (= L98), R237 (= R235), D261 (= D259), E266 (vs. gap), H292 (= H282)
binding nicotinamide-adenine-dinucleotide: K76 (≠ V74), G77 (= G75), L100 (= L98), T104 (= T102), G152 (= G151), G154 (= G153), A155 (≠ R154), I156 (= I155), H174 (≠ Y173), E175 (≠ D174), A176 (≠ F175), A207 (≠ H205), L208 (≠ V206), P209 (= P207), P235 (≠ T233), C236 (≠ A234), R237 (= R235), D261 (= D259), H292 (= H282), G294 (= G284)
binding sulfite ion: M53 (≠ L51), L75 (≠ A73), K76 (≠ V74), G77 (= G75), L100 (= L98), R237 (= R235), H292 (= H282)

4e5mA Thermostable phosphite dehydrogenase e175a/a176r in complex with NADP (see paper)
35% identity, 98% coverage: 2:317/323 of query aligns to 4:327/329 of 4e5mA

query
sites
4e5mA

K

K

I

L

L

V

V

I

T

T

R

H

R

R

I

V

M

H

E

E

P

E

A

I

I

L

E

Q

L

L

K

A

K

P

Y

H

G

C

E

E

V

L

E

I

V

T

N

N

P

Q

H

T

D

D

R

S

P

T

M

L

T

T

R

R

E

E

L

I

L

L

S

R

A

R

I

C

K

R

D

D

K

A

D

Q

A

A

V

M

L

M

T

A

Q

F

L

M

V

P

D

D

K

R

V

V

D

D

K

A

E

D

F

F

F

L

D

Q

H

A

A

C

P

P

N

E

V

L

K

R

I

V

V

I

A

G

N

C

Y

A

A

L

V
x
K

G

G

Y

F

D

D

N

N

I

F

D

D

V

V

E

D

E

A

A

C

T

T

R

A

R

R

G

G

V

V

Y

W

V

L

T

T

N

F

T

V

P

P

D

D

V

L

L
|
L

T

T

N

V

A

P

T
|
T

A

A

E

E

L

L

A

A

W

I

A

G

L

L

L

A

F

V

A

G

A

L

A

G

R

R

R

H

I

L

V

R

E

A

A

A

D

D

K

A

F

F

M

V

R

R

G

S

G

G

H

Q

Y

F

K

R

G

G

W

W

G

Q

P

P

M

R

L

-

F

F

L

Y

G

G

K

T

G

G

V

L

T

D

G

N

K

A

T

T

L

V

G

G

V

F

I

L

G

G

A

M

G
|
G

R
x
A

I
|
I

G

G

Q

L

A

A

F

M

A

A

R

D

M

R

S

L

R

Q

G

G

F

W

N

G

M

A

K

T

I

L

L

Q

Y

Y

Y

H

D

-

F

-

E

A

R
|
R

K

K

-

A

-

L

-

D

E

T

N

Q

F

T

E

E

K

Q

E

R

L

L

G

G

A

L

Q

R

Y

Q

V

V

P

A

L

C

D

S

E

E

L

L

L

F

K

A

E

S

A

S

D

D

F

F

I

I

S

L

I

L

H

A

V
x
L

P
|
P

L

L

T

N

P

A

Q

D

T
|
T

R

L

H

H

L

L

I

V

G

N

E

A

R

E

E

L

F

L

S

A

L

L

M

V

K

R

P

P

S

G

A

A

I

L

L

L

I

V

N

N

T
x
P

A
x
C

R
|
R

G

G

P

S

I

V

V

V

D

D

E

E

K

A

A

A

L

V

V

L

K

A

A

A

L

L

K

E

E

R

K

G

K

Q

I

L

Y

G

A

G

A

Y

G

A

L

A

D
|
D

V

V

Y

F

E

E

-

M

-
x
E

-

D

-

W

-

A

-

R

-

A

-

D

R

R

E

P

P

Q

E

Q

F

I

E

D

P

P

E

A

L

L

A

L

E

A

L

H

D

P

N

N

V

T

V

L

M

F

L

T

P

P

H
|
H

I

I

G
|
G

S

S

A

A

T

V

E

R

E

A

S

V

R

R

L

L

D

E

M

I

A

E

M

R

L

C

A

A

N

Q

N

N

I

I

V

L

D

Q

F

A

I

L

E

A

G

G

R

E

V

R

P

P

R

I

T

N

L

A

V

V

N

N

K

R

active site: L100 (= L98), R237 (= R235), D261 (= D259), E266 (vs. gap), H292 (= H282)
binding nadp nicotinamide-adenine-dinucleotide phosphate: K76 (≠ V74), L100 (= L98), T104 (= T102), G154 (= G153), A155 (≠ R154), I156 (= I155), R176 (= R177), L208 (≠ V206), P209 (= P207), T214 (= T212), P235 (≠ T233), C236 (≠ A234), R237 (= R235), H292 (= H282), G294 (= G284)

4e5pA Thermostable phosphite dehydrogenase a176r variant in complex with nad (see paper)
35% identity, 98% coverage: 2:317/323 of query aligns to 4:327/332 of 4e5pA

query
sites
4e5pA

K

K

I

L

L

V

V

I

T

T

R

H

R

R

I

V

M

H

E

E

P

E

A

I

I

L

E

Q

L

L

K

A

K

P

Y

H

G

C

E

E

V

L

E

I

V

T

N

N

P

Q

H

T

D

D

R

S

P

T

M

L

T

T

R

R

E

E

L

I

L

L

S

R

A

R

I

C

K

R

D

D

K

A

D

Q

A

A

V

M

L

M

T

A

Q

F

L

M

V

P

D

D

K

R

V

V

D

D

K

A

E

D

F

F

F

L

D

Q

H

A

A

C

P

P

N

E

V

L

K

R

I

V

V

I

A

G

N

C

Y

A

A

L

V
x
K

G

G

Y

F

D

D

N

N

I

F

D

D

V

V

E

D

E

A

A

C

T

T

R

A

R

R

G

G

V

V

Y

W

V

L

T

T

N

F

T

V

P

P

D

D

V

L

L
|
L

T

T

N

V

A

P

T
|
T

A

A

E

E

L

L

A

A

W

I

A

G

L

L

L

A

F

V

A

G

A

L

A

G

R

R

R

H

I

L

V

R

E

A

A

A

D

D

K

A

F

F

M

V

R

R

G

S

G

G

H

Q

Y

F

K

R

G

G

W

W

G

Q

P

P

M

R

L

-

F

F

L

Y

G

G

K

T

G

G

V

L

T

D

G

N

K

A

T

T

L

V

G

G

V

F

I

L

G

G

A

M

G
|
G

R
x
A

I
|
I

G

G

Q

L

A

A

F

M

A

A

R

D

M

R

S

L

R

Q

G

G

F

W

N

G

M

A

K

T

I

L

L

Q

Y

Y

Y

H

D

-

F

-

E
x
A

R
|
R

K

K

-

A

-

L

-

D

E

T

N

Q

F

T

E

E

K

Q

E

R

L

L

G

G

A

L

Q

R

Y

Q

V

V

P

A

L

C

D

S

E

E

L

L

L

F

K

A

E

S

A

S

D

D

F

F

I

I

S

L

I

L

H

A

V
x
L

P
|
P

L

L

T

N

P

A

Q

D

T
|
T

R

L

H

H

L

L

I

V

G

N

E

A

R

E

E

L

F

L

S

A

L

L

M

V

K

R

P

P

S

G

A

A

I

L

L

L

I

V

N

N

T
x
P

A
x
C

R
|
R

G

G

P

S

I

V

V

V

D

D

E

E

K

A

A

A

L

V

V

L

K

A

A

A

L

L

K

E

E

R

K

G

K

Q

I

L

Y

G

A

G

A

Y

G

A

L

A

D
|
D

V

V

Y

F

E

E

-

M

-
x
E

-

D

-

W

-

A

-

R

-

A

-

D

R

R

E

P

P

Q

E

Q

F

I

E

D

P

P

E

A

L

L

A

L

E

A

L

H

D

P

N

N

V

T

V

L

M

F

L

T

P

P

H
|
H

I

I

G

G

S

S

A

A

T

V

E

R

E

A

S

V

R

R

L

L

D

E

M

I

A

E

M

R

L

C

A

A

N

Q

N

N

I

I

V

L

D

Q

F

A

I

L

E

A

G

G

R

E

V

R

P

P

R

I

T

N

L

A

V

V

N

N

K

R

active site: L100 (= L98), R237 (= R235), D261 (= D259), E266 (vs. gap), H292 (= H282)
binding nicotinamide-adenine-dinucleotide: K76 (≠ V74), L100 (= L98), T104 (= T102), G154 (= G153), A155 (≠ R154), I156 (= I155), A175 (≠ E176), R176 (= R177), L208 (≠ V206), P209 (= P207), T214 (= T212), P235 (≠ T233), C236 (≠ A234), R237 (= R235), H292 (= H282)

6ih6A Phosphite dehydrogenase mutant i151r/p176r/m207a from ralstonia sp. 4506 in complex with non-natural cofactor nicotinamide cytosine dinucleotide
38% identity, 98% coverage: 2:317/323 of query aligns to 4:328/330 of 6ih6A

query
sites
6ih6A

K

K

I

V

L

V

V

L

T

T

R

H

R

W

I

V

M

H

E

P

P

E

A

I

I

I

E

E

L

L

K

S

K

A

Y

S

G

A

E

D

V

V

E

I

V

P

N

N

P

T

H

T

D

R

R

E

P

T

M

L

T

P

R

R

E

S

E

E

L

V

L

I

S

A

A

R

I

A

K

K

D

D

K

A

D

D

A

A

V

L

L

M

T

A

Q

F

L

M

V

P

D

D

K

S

V

I

D

D

K

S

E

A

F

F

F

L

D

E

H

E

A

C

P

P

N

K

V

L

K

R

I

V

V

I

A

G

N

A

Y

A

A

L

V

K

G

G

Y

Y

D

D

N

N

I

F

D

D

V

V

E

N

E

A

A

C

T

T

R

R

R

H

G

G

V

V

Y

W

V

L

T

T

N

I

T

V

P

P

D

D

V

L

L

L

T

T

N

I

A

P

T
|
T

A

A

E

E

L

L

A

T

W

I

A

G

L

L

F

L

A

G

A

L

A

T

R

R

R

H

I

M

V

L

E

E

A

G

D

D

K

R

F

Q

M

I

R

R

G

S

G

G

H

H

Y

F

K

Q

G

G

W

W

G

R

P

P

M

T

L

L

F

Y

L

-

G

G

K

S

G

G

V

L

T

T

G

G

K

K

T

T

L

L

G

G

V

I

I
x
R

G

G

A

M

G
|
G

R
x
A

I
x
V

G

G

Q

R

A

A

F

I

A

A

R

Q

M

R

S

L

R

A

G

G

F

F

N

E

M

M

K

N

I

L

L

L

Y

Y

Y

C

D
|
D

-

R

F

I

E

P

R

L

K

N

E

A

N

E

F

Q

E

E

K

K

E

A

L

W

G

H

A

V

Q

Q

Y

R

V

V

P

T

L

L

D

D

E

E

L

L

K

E

E

K

A

C

D

D

F

Y

I

V

S

V

I

P

H
x
A

V
|
V

P
|
P

L

M

T

A

P

A

Q

E

T
|
T

R

L

H

H

L

L

I

I

G

D

E

A

R

T

E

A

F

L

S

A

L

K

M

M

K

K

P

T

S

G

A

S

I

Y

L

L

I

I

N

N

T
x
A

A
x
C

R
|
R

G

G

P

S

I

V

V

V

D

D

E

E

K

N

A

A

L

V

V

I

K

A

A

A

L

L

K

A

E

S

K

G

K

K

I

L

Y

A

A

G

A

Y

G

A

L

A

D

D

V

V

Y

F

E

E

R

M

E

E

-

E

-

W

-

I

-

R

-

A

-

D

-

R

P

P

E

Q

F

A

E

I

P

P

E

K

L

-

A

A

E

L

L

L

D

D

N

N

V

T

V

A

-

Q

-

T

-

F

M

F

L

T

P

P

H

H

I

L

G

G

S

S

A

A

T

V

E

K

E

E

S

V

R

R

L

L

D

E

M

I

A

E

M

R

L

Q

A

A

N

M

N

N

I

I

V

I

D

Q

F

A

I

L

E

A

G

G

R

E

V

K

P

P

R

M

T

G

L

A

V

I

N

N

K

Q

binding [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate: T104 (= T102), R151 (≠ I150), G154 (= G153), A155 (≠ R154), V156 (≠ I155), D175 (= D174), A207 (≠ H205), V208 (= V206), P209 (= P207), T214 (= T212), A235 (≠ T233), C236 (≠ A234), R237 (= R235)

1wwkA Crystal structure of phosphoglycerate dehydrogenase from pyrococcus horikoshii ot3
43% identity, 95% coverage: 1:308/323 of query aligns to 1:304/304 of 1wwkA

query
sites
1wwkA

M

M

K

K

I

V

L

L

V

V

T

A

R

A

R

P

I

L

M

H

E

E

P

K

A

A

I

I

E

Q

L

V

L

L

K

K

K

D

Y

A

G

G

E

-

V

L

E

E

V

V

N

I

P

Y

H

E

D

E

R

Y

P

P

M

-

T

D

R

E

E

D

E

R

L

L

L

V

S

E

A

L

I

V

K

K

D

D

K

V

D

E

A

A

V

I

L

I

T

V

Q

R

L

S

V

K

D

P

K

K

V

V

D

T

K

R

E

R

F

V

F

I

D

E

H

S

A

A

P

P

N

K

V

L

K

K

I

V

V

I

A

A

N

R

Y

A

A

G

V

V

G

G

Y

L

D

D

N

N

I

I

D

D

V

V

E

E

E

A

A

A

T

K

R

E

R

K

G

G

V

I

Y

E

V

V

T

V

N

N

T

A

P

P

D

A

V

A

L
x
S

T

S

N

R

A

S

T
x
V

A

A

E

E

L

L

A

A

W

V

A

G

L

L

L

M

F

F

A

S

A

V

A

A

R

R

R

K

I

I

V

A

E

F

A

A

D

D

K

R

F

K

M

M

R

R

G

E

G

G

H

V

Y

-

K

-

G

-

W

W

G

A

P

K

M

K

L

E

F

A

L

M

G

G

K

I

G

E

V

L

T

E

G

G

K

K

T

T

L

I

G

G

V

I

I

I

G
|
G

A
x
F

G
|
G

R
|
R

I
|
I

G

G

Q

Y

A

Q

F

V

A

A

R

K

M

I

S

A

R

N

G

A

F

L

N

G

M

M

K

N

I

I

L

L

Y

L

Y
|
Y

D
|
D

F
x
P

E

Y

R

P

K

N

E

E

N

E

F

R

E

A

K

K

E

E

L

V

G

N

A

G

Q

K

Y

F

V

V

P

D

L

L

D

E

E

T

L

L

K

K

E

E

A

S

D

D

F

V

I

V

S

T

I

I

H

H

V
|
V

P
|
P

L

L

T

V

P

E

Q

S

T
|
T

R

Y

H

H

L

L

I

I

G

N

E

E

R

E

E

R

F

L

S

K

L

L

M

M

K

K

P

K

S

T

A

A

I

I

L

L

I

I

N

N

T
|
T

A
x
S

R
|
R

G

G

P

P

I

V

V

V

D

D

E

T

K

N

A

A

L

L

V

V

K

K

A

A

L

L

K

K

E

E

K

G

K

W

I

I

Y

A

A

G

A

A

G

G

L

L

D
|
D

V

V

Y

F

E

E

R

E

E
|
E

P

P

-

L

E

P

F

K

E

D

P

H

E

P

L

L

A

T

E

K

L

F

D

D

N

N

V

V

M

L

L

T

P

P

H
|
H

I

I

G
|
G

S

A

A

S

T

T

E

V

E

E

S

A

R

Q

L

E

D

R

M

A

A

G

M

V

L

E

A

V

A

A

N

E

N

K

I

V

V

V

D

K

F

I

I

L

E

K

G

G

active site: S96 (≠ L98), R230 (= R235), D254 (= D259), E259 (= E264), H278 (= H282)
binding nicotinamide-adenine-dinucleotide: V100 (≠ T102), G146 (= G151), F147 (≠ A152), G148 (= G153), R149 (= R154), I150 (= I155), Y168 (= Y173), D169 (= D174), P170 (≠ F175), V201 (= V206), P202 (= P207), T207 (= T212), T228 (= T233), S229 (≠ A234), D254 (= D259), H278 (= H282), G280 (= G284)

Q65CJ7 Hydroxyphenylpyruvate reductase; HPPR; EC 1.1.1.237 from Plectranthus scutellarioides (Coleus) (Solenostemon scutellarioides) (see paper)
40% identity, 87% coverage: 30:309/323 of query aligns to 32:306/313 of Q65CJ7

query
sites
Q65CJ7

R

Q

P

P

M

A

T

Q

R

R

E

D

E

F

L

L

L

A

S

L

A

Q

I

A

K

E

D

S

K

I

D

R

A

A

V

V

L

V

T

G

Q

N

L

S

V

N

D

A

K

G

V

A

D

D

K

A

E

E

F

L

F

I

D

D

H

A

A

L

P

P

N

K

V

L

K

E

I

I

V

V

A

S

N

S

Y

F

A

S

V

V

G

G

Y

L

D

D

N

K

I

V

D

D

V

L

E

I

E

K

A

C

T

E

R

E

R

K

G

G

V

V

Y

R

V

V

T

T

N

N

T

T

P

P

D

D

V

V

L

L

T

T

N

D

A

D

T

V

A

A

E

D

L

L

A

A

W

I

A

G

L

L

L

I

F

L

A

A

A

V

A

L

R

R

I

I

V

C

E

E

A

C

D

D

K

K

F

Y

M

V

R

R

G

R

G

G

H

A

Y

W

K

K

G

-

W

F

G

G

P

D

M

F

L

K

F

L

L

T

G

T

K

K

G

-

V

F

T

S

G

G

K

K

T

R

L

V

G

G

V

I

I

I

G

G

A
x
L

G
|
G

R
|
R

I
|
I

G

G

Q

L

A

A

F

V

A

A

R

E

M

R

S

A

R

E

G

A

F

F

N

D

M

C

K

P

I

I

L

S

Y

Y

Y

F

D
x
S

F
x
R

E
x
S

R

K

K

K

E

P

N

N

F

T

E

N

K

Y

E

-

L

-

G

-

A

T

Q

Y

Y

Y

V

G

P

S

L

V

D

V

E

E

L

L

L

A

K

S

E

N

A

S

D

D

F

I

I

L

S

V

I

V

H

A

V

C

P

P

L

L

T

T

P

P

Q

E

T

T

R

T

H

H

L

I

I

I

G

N

E

R

R

E

E

V

F

I

S

D

L

A

M

L

K

G

P

P

S

K

A

G

I

V

L

L

I

I

N

N

T
x
I

A

G

R

R

G

G

P

P

I

H

V

V

D

D

E

E

K

P

A

E

L

L

V

V

K

S

A

A

L

L

K

V

E

E

K

G

K

R

I

L

Y

G

A

G

A

A

G

G

L

L

D
|
D

V

V

Y

F

E

E

R

R

E

E

P

P

E

E

F

V

E

P

P

E

E

K

L

L

A

F

E

G

L

L

D

E

N

N

V

V

M

L

L

L

P

P

H

H

I

V

G

G

S

S

A

G

T

T

E

V

E

E

S

T

R

R

L

K

D

V

M

M

A

A

M

D

L

L

A

V

N

G

N

N

I

L

V

E

D

A

F

H

I

F

E

S

G

G

R

K

LGRI 152:155 (≠ AGRI 152:155) binding NADP(+)
SRS 174:176 (≠ DFE 174:176) binding NADP(+)
I230 (≠ T233) binding NADP(+)
D256 (= D259) binding NADP(+)

3bazA Structure of hydroxyphenylpyruvate reductase from coleus blumei in complex with NADP+ (see paper)
40% identity, 87% coverage: 30:309/323 of query aligns to 30:304/311 of 3bazA

query
sites
3bazA

R

Q

P

P

M

A

T

Q

R

R

E

D

E

F

L

L

L

A

S

L

A

Q

I

A

K

E

D

S

K

I

D

R

A

A

V

V

L

V

T

G

Q

N

L

S

V

N

D

A

K

G

V

A

D

D

K

A

E

E

F

L

F

I

D

D

H

A

A

L

P

P

N

K

V

L

K

E

I

I

V

V

A

S

N

S

Y

F

A

S

V
|
V

G

G

Y

L

D

D

N

K

I

V

D

D

V

L

E

I

E

K

A

C

T

E

R

E

R

K

G

G

V

V

Y

R

V

V

T

T

N

N

T

T

P

P

D

D

V

V

L
|
L

T

T

N

D

A

D

T

V

A

A

E

D

L

L

A

A

W

I

A

G

L

L

L

I

F

L

A

A

A

V

A

L

R

R

I

I

V

C

E

E

A

C

D

D

K

K

F

Y

M

V

R

R

G

R

G

G

H

A

Y

W

K

K

G

-

W

F

G

G

P

D

M

F

L

K

F

L

L

T

G

T

K

K

G

-

V

F

T

S

G

G

K

K

T

R

L

V

G

G

V

I

I

I

G
|
G

A
x
L

G
|
G

R
|
R

I
|
I

G

G

Q

L

A

A

F

V

A

A

R

E

M

R

S

A

R

E

G

A

F

F

N

D

M

C

K

P

I

I

L

S

Y

Y

Y

F

D
x
S

F
x
R

E
x
S

R

K

K

K

E

P

N

N

F

T

E

N

K

Y

E

-

L

-

G

-

A

T

Q

Y

Y

Y

V

G

P

S

L

V

D

V

E

E

L

L

L

A

K

S

E

N

A

S

D

D

F

I

I

L

S

V

I

V

H

A

V
x
C

P
|
P

L

L

T

T

P

P

Q

E

T
|
T

R

T

H

H

L

I

I

I

G

N

E

R

R

E

E

V

F

I

S

D

L

A

M

L

K

G

P

P

S

K

A

G

I

V

L

L

I

I

N

N

T
x
I

A
x
G

R
|
R

G

G

P

P

I

H

V

V

D

D

E

E

K

P

A

E

L

L

V

V

K

S

A

A

L

L

K

V

E

E

K

G

K

R

I

L

Y

G

A

G

A
|
A

G

G

L

L

D
|
D

V

V

Y

F

E

E

R

R

E
|
E

P

P

E

E

F

V

E

P

P

E

E

K

L

L

A

F

E

G

L

L

D

E

N

N

V

V

M

L

L

L

P

P

H
|
H

I

V

G
|
G

S

S

A

G

T

T

E

V

E

E

S

T

R

R

L

K

D

V

M

M

A

A

M

D

L

L

A

V

N

G

N

N

I

L

V

E

D

A

F

H

I

F

E

S

G

G

R

K

active site: L98 (= L98), R230 (= R235), A251 (= A256), D254 (= D259), E259 (= E264), H277 (= H282)
binding nadp nicotinamide-adenine-dinucleotide phosphate: V74 (= V74), G149 (= G151), L150 (≠ A152), G151 (= G153), R152 (= R154), I153 (= I155), S172 (≠ D174), R173 (≠ F175), S174 (≠ E176), C201 (≠ V206), P202 (= P207), T207 (= T212), I228 (≠ T233), G229 (≠ A234), R230 (= R235), D254 (= D259), H277 (= H282), G279 (= G284)

O43175 D-3-phosphoglycerate dehydrogenase; 3-PGDH; 2-oxoglutarate reductase; Malate dehydrogenase; EC 1.1.1.95; EC 1.1.1.399; EC 1.1.1.37 from Homo sapiens (Human) (see 3 papers)
32% identity, 99% coverage: 2:322/323 of query aligns to 8:323/533 of O43175

query
sites
O43175

K

K

I

V

L

L

V

I

T

S

R

D

R

S

I

-

M

L

E

D

P

P

A

C

I

C

E

R

L

K

L

I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V
x
T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T

A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P
x
R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I

L

G

G

A

L

G

G

R
|
R

I
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I

G

G

Q

R

A

E

F

V

A

A

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T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y

Y

D
|
D

F

P

E

I

R

I

K

S

E

P

N

E

F

V

E

S

K

A

E

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L

F

G

G

A

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Q

Y

Q

V

L

P

P

L

L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

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T

I

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H

H

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x
T

P

P

L

L

T

L

P

P

Q

S

T

T

R

T

H

G

L

L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T
x
C

A
|
A

R
|
R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D
|
D

V
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V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

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N

V

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V

I

M

S

L

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P

P

H
|
H

I
x
L

G
|
G

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x
A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M

E

L

E

A

I

A

A

N

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N

Q

I

F

V

V

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D

F

M

I

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E

K

G

G

R

K

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S

P

L

R

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T

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L

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N

N

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A

L

L

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T

K

S

T78 (≠ V74) binding NAD(+)
R135 (≠ P134) to W: in PHGDHD; results in a 2-fold decrease in enzyme activity with 3-phosphohydroxypyruvate, but no change in substrate affinity; dbSNP:rs267606949
RI 155:156 (= RI 154:155) binding NAD(+)
D175 (= D174) binding NAD(+)
T207 (≠ V206) binding NAD(+)
CAR 234:236 (≠ TAR 233:235) binding NAD(+)
D260 (= D259) binding NAD(+)
V261 (= V260) to M: in PHGDHD; results in a four-fold decrease in substrate affinity and a slight increase in maximal enzyme activity with 3-phosphohydroxypyruvate; dbSNP:rs267606947
HLGA 283:286 (≠ HIGS 282:285) binding NAD(+)

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylalanine
373 A → T: in PHGDHD; results in almost undetectable enzyme activity with 3-phosphohydroxypyruvate; dbSNP:rs201553627
377 G → S: in PHGDHD; results in a 2-fold decrease in enzyme activity with 3-phosphohydroxypyruvate, but no change in substrate affinity; dbSNP:rs267606948
425 V → M: in PHGDHD; results in almost undetectable enzyme activity with 3-phosphohydroxypyruvate; dbSNP:rs121907988
490 V → M: in PHGDHD; results in almost undetectable enzyme activity with 3-phosphohydroxypyruvate; dbSNP:rs121907987

6plfA Crystal structure of human phgdh complexed with compound 1 (see paper)
33% identity, 95% coverage: 2:308/323 of query aligns to 4:305/305 of 6plfA

query
sites
6plfA

K

K

I

V

L

L

V

I

T

S

R

D

R

S

I

-

M

L

E

D

P

P

A

C

I

C

E

R

L

K

L

I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V

T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T

A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P

R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I

L

G

G

A

L

G

G

R

R

I

I

G

G

Q

R

A

E

F

V

A

A

R

T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y
|
Y

D
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D

F
x
P

E

I

R

I

K

S

E

P

N

E

F

V

E

S

K

A

E

S

L

F

G

G

A

V

Q

Q

Y

Q

V

L

P

P

L
|
L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

S

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I

V

H
|
H

V
x
T

P
|
P

L

L

T

L

P

P

Q

S

T

T

R

T

H

G

L
|
L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T

C

A

A

R

R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D

D

V

V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

N

N

V

V

V

I

M

S

L

C

P

P

H

H

I

L

G

G

S

A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M

E

L

E

A

I

A

A

N

V

N

Q

I

F

V

V

D

D

F

M

I

V

E

K

G

G

binding 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid: Y170 (= Y173), D171 (= D174), P172 (≠ F175), L189 (= L192), H202 (= H205), T203 (≠ V206), P204 (= P207), L212 (= L215)

7dkmA Phgdh covalently linked to oridonin (see paper)
32% identity, 95% coverage: 2:307/323 of query aligns to 4:304/306 of 7dkmA

query
sites
7dkmA

K

K

I

V

L

L

V

I

T

S

R

D

R

S

I

-

M

L

E

D

P

P

A
x
C

I

C

E

R

L
x
K

L
x
I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V
x
T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T
x
A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P

R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I

L

G
|
G

A

L

G

G

R
|
R

I
|
I

G

G

Q

R

A

E

F

V

A

A

R

T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y
|
Y

D
|
D

F
x
P

E
x
I

R

I

K

S

E

P

N

E

F

V

E

S

K

A

E

S

L

F

G

G

A

V

Q

Q

Y

Q

V

L

P

P

L

L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

S

T

I

V

H
|
H

V
x
T

P
|
P

L

L

T

L

P

P

Q

S

T
|
T

R

T

H

G

L

L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T
x
C

A
|
A

R
|
R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D

D

V

V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

N

N

V

V

V

I

M

S

L

C

P

P

H
|
H

I

L

G
|
G

S

A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M
x
E

L

E

A

I

A

A

N

V

N

Q

I

F

V

V

D

D

F

M

I

V

E

K

binding nicotinamide-adenine-dinucleotide: T74 (≠ V74), A102 (≠ T102), G148 (= G151), R151 (= R154), I152 (= I155), Y170 (= Y173), D171 (= D174), P172 (≠ F175), I173 (≠ E176), H202 (= H205), T203 (≠ V206), P204 (= P207), T209 (= T212), C230 (≠ T233), A231 (= A234), R232 (= R235), H279 (= H282), G281 (= G284)
binding (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one: C14 (≠ A13), K17 (≠ L16), I18 (≠ L17), E293 (≠ M296)

6plgA Crystal structure of human phgdh complexed with compound 15 (see paper)
32% identity, 95% coverage: 2:307/323 of query aligns to 3:303/303 of 6plgA

query
sites
6plgA

K

K

I

V

L

L

V

I

T

S

R

D

R

S

I

-

M

L

E

D

P

P

A

C

I

C

E

R

L

K

L

I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V

T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T

A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P

R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I

L

G

G

A

L

G
|
G

R
|
R

I

I

G

G

Q

R

A

E

F

V

A

A

R

T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y

Y

D
|
D

F
x
P

E
x
I

R
x
I

K

S

E

P

N

E

F

V

E

S

K

A

E

S

L

F

G

G

A

V

Q

Q

Y

Q

V

L

P

P

L

L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

S

T

I

V

H
|
H

V
x
T

P

P

L

L

T
x
L

P

P

Q

S

T

T

R

T

H

G

L

L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T

C

A

A

R

R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D

D

V

V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

N

N

V

V

V

I

M

S

L

C

P

P

H

H

I

L

G

G

S

A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M

E

L

E

A

I

A

A

N

V

N

Q

I

F

V

V

D

D

F

M

I

V

E

K

binding (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid: G149 (= G153), R150 (= R154), D170 (= D174), P171 (≠ F175), I172 (≠ E176), I173 (≠ R177), H201 (= H205), T202 (≠ V206), L205 (≠ T209)

7ewhA Crystal structure of human phgdh in complex with homoharringtonine (see paper)
32% identity, 94% coverage: 2:306/323 of query aligns to 3:302/302 of 7ewhA

query
sites
7ewhA

K

K

I

V

L

L

V

I

T

S

R

D

R

S

I

-

M

L

E

D

P

P

A

C

I

C

E

R

L

K

L

I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V

T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T

A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P

R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I
x
L

G
|
G

A
x
L

G
|
G

R
|
R

I
|
I

G
|
G

Q

R

A

E

F

V

A

A

R

T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y

Y

D
|
D

F

P

E

I

R

I

K

S

E

P

N

E

F

V

E

S

K

A

E

S

L

F

G

G

A

V

Q

Q

Y

Q

V

L

P

P

L

L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

S

T

I

V

H
|
H

V
x
T

P
|
P

L

L

T

L

P

P

Q

S

T

T

R

T

H

G

L

L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T

C

A

A

R

R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D

D

V

V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

N

N

V

V

V

I

M

S

L

C

P

P

H

H

I

L

G

G

S

A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M

E

L

E

A

I

A

A

N

V

N

Q

I

F

V

V

D

D

F

M

I

V

binding (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine: L146 (≠ I150), G147 (= G151), L148 (≠ A152), G149 (= G153), R150 (= R154), I151 (= I155), G152 (= G156), D170 (= D174), H201 (= H205), T202 (≠ V206), P203 (= P207)

6rihA Crystal structure of phgdh in complex with compound 9 (see paper)
32% identity, 94% coverage: 2:306/323 of query aligns to 3:302/302 of 6rihA

query
sites
6rihA

K

K

I

V

L

L

V

I

T

S

R

D

R

S

I

-

M

L

E

D

P

P

A

C

I

C

E

R

L

K

L

I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V

T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T

A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P

R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I

L

G

G

A

L

G
|
G

R

R

I

I

G

G

Q

R

A

E

F

V

A

A

R

T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y
|
Y

D
|
D

F
x
P

E
x
I

R
x
I

K

S

E

P

N

E

F

V

E

S

K

A

E

S

L

F

G

G

A

V

Q

Q

Y

Q

V

L

P

P

L

L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

S

T

I

V

H

H

V
x
T

P
|
P

L

L

T

L

P

P

Q

S

T

T

R

T

H

G

L
|
L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T

C

A

A

R

R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D

D

V

V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

N

N

V

V

V

I

M

S

L

C

P

P

H

H

I

L

G

G

S

A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M

E

L

E

A

I

A

A

N

V

N

Q

I

F

V

V

D

D

F

M

I

V

binding ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide: G149 (= G153), Y169 (= Y173), D170 (= D174), P171 (≠ F175), I172 (≠ E176), I173 (≠ R177), T202 (≠ V206), P203 (= P207), L211 (= L215)

6rj2A Crystal structure of phgdh in complex with compound 40 (see paper)
33% identity, 92% coverage: 10:306/323 of query aligns to 7:299/299 of 6rj2A

query
sites
6rj2A

M

L

E

D

P

P

A

C

I

C

E

R

L

K

L

I

K

L

K

Q

Y

D

G

G

E

G

V

L

E

Q

V

V

N

-

P

V

H

E

D

K

R

Q

P

N

M

L

T

S

R

K

E

E

L

L

L

I

S

A

A

E

I

L

K

Q

D

D

K

C

D

E

A

G

V

L

L

I

T

V

Q

R

L

S

V

A

D

T

K

K

V

V

D

T

K

A

E

D

F

V

F

I

D

N

H

A

A

A

P

E

N

K

V

L

K

Q

I

V

V

V

A

G

N

R

Y

A

A

G

V

T

G

G

Y

V

D

D

N

N

I

V

D

D

V

L

E

E

E

A

A

A

T

T

R

R

R

K

G

G

V

I

Y

L

V

V

T

M

N

N

T

T

P

P

D

N

V

G

L

N

T

S

N

L

A

S

T

A

A

A

E

E

L

L

A

T

W

C

A

G

L

M

L

I

F

M

A

C

A

L

A

A

R

R

R

Q

I

I

V

P

E

Q

A

A

D

T

K

A

F

S

M

M

R

K

G

D

G

G

H

K

Y

-

K

-

G

-

W

W

G

E

P

R

M

K

L

K

F

F

L

M

G

G

K

T

G

E

V

L

T

N

G

G

K

K

T

T

L

L

G

G

V

I

I

L

G

G

A

L

G
|
G

R

R

I
|
I

G

G

Q

R

A

E

F

V

A

A

R

T

M

R

S

M

R

Q

G

S

F

F

N

G

M

M

K

K

I

T

L

I

Y

G

Y
|
Y

D
|
D

F
x
P

E
x
I

R
x
I

K

S

E

P

N

E

F

V

E

S

K

A

E

S

L

F

G

G

A

V

Q

Q

Y

Q

V

L

P

P

L

L

D

E

E

E

L

I

L

W

K

P

E

L

A

C

D

D

F

F

I

I

S

T

I

V

H
|
H

V
x
T

P

P

L

L

T

L

P

P

Q

S

T

T

R

T

H

G

L
|
L

I

L

G

N

E

D

R

N

E

T

F

F

S

A

L

Q

M

C

K

K

P

K

S

G

A

V

I

R

L

V

I

V

N

N

T

C

A

A

R
|
R

G

G

P

G

I

I

V

V

D

D

E

E

K

G

A

A

L

L

V

L

K

R

A

A

L

L

K

Q

E

S

K

G

K

Q

I

C

Y

A

A

G

A

A

G

A

L

L

D

D

V

V

Y

F

E

T

R

E

E

E

P

P

E

P

F

R

E

D

P

R

E

A

L

L

A

V

E

D

L

H

D

E

N

N

V

V

V

I

M

S

L

C

P

P

H

H

I

L

G

G

S

A

A

S

T

T

E

K

E

E

S

A

R

Q

L

S

D

R

M

C

A

G

M

E

L

E

A

I

A

A

N

V

N

Q

I

F

V

V

D

D

F

M

I

V

binding ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide: G146 (= G153), I148 (= I155), Y166 (= Y173), D167 (= D174), P168 (≠ F175), I169 (≠ E176), I170 (≠ R177), H198 (= H205), T199 (≠ V206), L208 (= L215), R228 (= R235)

Query Sequence

>WP_013429217.1 NCBI__GCF_000166775.1:WP_013429217.1
MKILVTRRIMEPAIELLKKYGEVEVNPHDRPMTREELLSAIKDKDAVLTQLVDKVDKEFF
DHAPNVKIVANYAVGYDNIDVEEATRRGVYVTNTPDVLTNATAELAWALLFAAARRIVEA
DKFMRGGHYKGWGPMLFLGKGVTGKTLGVIGAGRIGQAFARMSRGFNMKILYYDFERKEN
FEKELGAQYVPLDELLKEADFISIHVPLTPQTRHLIGEREFSLMKPSAILINTARGPIVD
EKALVKALKEKKIYAAGLDVYEREPEFEPELAELDNVVMLPHIGSATEESRLDMAMLAAN
NIVDFIEGRVPRTLVNKEVLNKK

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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