SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_036835917.1 NCBI__GCF_000775615.1:WP_036835917.1 to proteins with known functional sites using BLASTp with E ≤ 0.001.

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

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

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)
41% identity, 77% coverage: 4:410/528 of query aligns to 8:414/533 of O43175

query
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O43175

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T78 (≠ V75) binding NAD(+)
R135 (= R132) 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 152:153) binding NAD(+)
D175 (= D172) binding NAD(+)
T207 (= T204) binding NAD(+)
CAR 234:236 (= CAR 231:233) binding NAD(+)
D260 (= D257) binding NAD(+)
V261 (= V258) 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 (= HLGA 280:283) binding NAD(+)
A373 (≠ R370) to T: in PHGDHD; results in almost undetectable enzyme activity with 3-phosphohydroxypyruvate; dbSNP:rs201553627
G377 (= G374) to S: in PHGDHD; results in a 2-fold decrease in enzyme activity with 3-phosphohydroxypyruvate, but no change in substrate affinity; dbSNP:rs267606948

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylalanine
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

3dc2A Crystal structure of serine bound d-3-phosphoglycerate dehydrogenase from mycobacterium tuberculosis (see paper)
39% identity, 95% coverage: 5:503/528 of query aligns to 4:500/526 of 3dc2A

query
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active site: N96 (= N99), R230 (= R233), D254 (= D257), E259 (= E262), H277 (= H280)
binding serine: Y458 (≠ H461), D460 (= D463), R461 (≠ I464), P462 (= P465), G463 (= G466), A464 (≠ M467), L465 (≠ I468), L484 (≠ V487)

3ddnB Crystal structure of hydroxypyruvic acid phosphate bound d-3- phosphoglycerate dehydrogenase in mycobacterium tuberculosis (see paper)
38% identity, 95% coverage: 5:503/528 of query aligns to 5:499/525 of 3ddnB

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A

V

V

N

N

M

V

P

G

T

-

I

-

S

G

E

V

V

V

R

N

R

E

A

E

L

V

Q

A

P

P

Y

W

Y

L

L

D

L

L

G

V

E

R

K

K

L

L

G

G

E

V

M

L

A

A

I

G

Q

V

L

L

V

S

T

D

E

E

A

L

P

P

M

V

K

S

V

L

T

S

V

V

T

Q

Y

V

G

R

G

G

E

E

L

L

S

A

D

A

F

E

D

E

T

V

A

E

S

V

L

L

T

R

R

L

R

S

I

A

M

L

K

R

G

G

L

L

L

F

S

S

Y

A

H

V

L

I

G

-

D

-

K

E

V

V

N

T

I

F

V

V

N

N

T

A

F

P

H

A

M

L

A

A

K

A

T

E

Y

R

N

G

L

V

T

T

Y

A

S

E

V

I

E

C

H

K

A

A

T

S

S

E

S

S

L

P

G

N

F

H

K

R

N

S

L

V

I

V

T

D

V

V

T

R

I

A

E

V

T

G

Q

A

Q

D

G

G

K

S

-

V

R

V

S

T

I

V

S

S

G

G

T

T

M

L

L

-

A

-

G

-

Y

Y

G

G

P

P

-

Q

-

L

-

S

-

Q

R

K

I

I

I

V

K

Q

I

I

D

N

D

G

Y

R

S

H

I

F

D

D

M

L

A

R

P

A

E

Q

D

G

H

I

L

N

L

L

Y

I

I

I

Q

H

H

Y

N

V

D

D

I

R

P

P

G

G

M

A

I

L

G

G

L

K

V

I

G

G

T

T

T

L

L

L

G

G

K

T

H

A

Q

G

V

V

N

N

I

I

A

Q

T

A

M

A

Q

Q

V

L

G

S

R

E

K

D

Q

A

E

E

G

G

G

P

E

G

A

A

I

T

M

I

M

L

L

L

S

R

I

L

D

D

active site: N97 (= N99), R231 (= R233), D255 (= D257), E260 (= E262), H278 (= H280)
binding 2-oxo-3-(phosphonooxy)propanoic acid: R70 (= R72), V73 (= V75), N97 (= N99), A281 (= A283), Q287 (= Q289)

6plfA Crystal structure of human phgdh complexed with compound 1 (see paper)
47% identity, 57% coverage: 4:306/528 of query aligns to 4:305/305 of 6plfA

query
sites
6plfA

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G

G

M

L

G

G

R

R

I

I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F

I

L

I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L
|
L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T

T

K

T

H

G

M
x
L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

A

D

I

M

L

V

N

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 (= Y171), D171 (= D172), P172 (= P173), L189 (= L190), H202 (= H203), T203 (= T204), P204 (= P205), L212 (≠ M213)

7dkmA Phgdh covalently linked to oridonin (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 4:300/306 of 7dkmA

query
sites
7dkmA

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G
x
C

L

C

Q

R

P
x
K

L
x
I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V
x
T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T
x
A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G
|
G

M

L

G

G

R
|
R

I
|
I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F
x
I

L

I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T
|
T

K

T

H

G

M

L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C
|
C

A
|
A

R
|
R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H
|
H

L

L

G
|
G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q
x
E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding nicotinamide-adenine-dinucleotide: T74 (≠ V75), A102 (≠ T103), G148 (= G149), R151 (= R152), I152 (= I153), Y170 (= Y171), D171 (= D172), P172 (= P173), I173 (≠ F174), H202 (= H203), T203 (= T204), P204 (= P205), T209 (= T210), C230 (= C231), A231 (= A232), R232 (= R233), H279 (= H280), G281 (= G282)
binding (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one: C14 (≠ G15), K17 (≠ P18), I18 (≠ L19), E293 (≠ Q294)

6rj5A Crystal structure of phgdh in complex with compound 39 (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 3:299/301 of 6rj5A

query
sites
6rj5A

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I
x
L

G

G

M

L

G

G

R

R

I

I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F

I

L
x
I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T

T

K

T

H

G

M
x
L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide: L146 (≠ I148), Y169 (= Y171), D170 (= D172), P171 (= P173), I173 (≠ L175), H201 (= H203), T202 (= T204), P203 (= P205), L211 (≠ M213)

6cwaA Crystal structure phgdh in complex with nadh and 3-phosphoglycerate at 1.77 a resolution (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 2:298/299 of 6cwaA

query
sites
6cwaA

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N
|
N

T

S

I

L

S

S

T
x
A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G

G

M

L

G

G

R
|
R

I
|
I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F
x
I

L

I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T
|
T

K

T

H

G

M

L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C
|
C

A
|
A

R
|
R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H
|
H

L

L

G
|
G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding 1,4-dihydronicotinamide adenine dinucleotide: N96 (= N99), A100 (≠ T103), R149 (= R152), I150 (= I153), Y168 (= Y171), D169 (= D172), P170 (= P173), I171 (≠ F174), H200 (= H203), T201 (= T204), P202 (= P205), T207 (= T210), C228 (= C231), A229 (= A232), R230 (= R233), H277 (= H280), G279 (= G282)

6plgA Crystal structure of human phgdh complexed with compound 15 (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 3:299/303 of 6plgA

query
sites
6plgA

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G

G

M

L

G
|
G

R
|
R

I

I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y

Y

D
|
D

P
|
P

F
x
I

L
x
I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P

P

L

L

T
x
L

K

P

E

S

T

T

K

T

H

G

M

L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid: G149 (= G151), R150 (= R152), D170 (= D172), P171 (= P173), I172 (≠ F174), I173 (≠ L175), H201 (= H203), T202 (= T204), L205 (≠ T207)

7ewhA Crystal structure of human phgdh in complex with homoharringtonine (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 3:299/302 of 7ewhA

query
sites
7ewhA

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I
x
L

G
|
G

M
x
L

G
|
G

R
|
R

I
|
I

G
|
G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y

Y

D
|
D

P

P

F

I

L

I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T

T

K

T

H

G

M

L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine: L146 (≠ I148), G147 (= G149), L148 (≠ M150), G149 (= G151), R150 (= R152), I151 (= I153), G152 (= G154), D170 (= D172), H201 (= H203), T202 (= T204), P203 (= P205)

6rihA Crystal structure of phgdh in complex with compound 9 (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 3:299/302 of 6rihA

query
sites
6rihA

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G

G

M

L

G
|
G

R

R

I

I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F
x
I

L
x
I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H

H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T

T

K

T

H

G

M
x
L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide: G149 (= G151), Y169 (= Y171), D170 (= D172), P171 (= P173), I172 (≠ F174), I173 (≠ L175), T202 (= T204), P203 (= P205), L211 (≠ M213)

6rj2A Crystal structure of phgdh in complex with compound 40 (see paper)
48% identity, 56% coverage: 5:301/528 of query aligns to 1:296/299 of 6rj2A

query
sites
6rj2A

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G

G

M

L

G
|
G

R

R

I
|
I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F
x
I

L
x
I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P

P

L

L

T

L

K

P

E

S

T

T

K

T

H

G

M
x
L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R
|
R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

binding ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide: G146 (= G151), I148 (= I153), Y166 (= Y171), D167 (= D172), P168 (= P173), I169 (≠ F174), I170 (≠ L175), H198 (= H203), T199 (= T204), L208 (≠ M213), R228 (= R233)

6rj3A Crystal structure of phgdh in complex with compound 15 (see paper)
48% identity, 56% coverage: 4:297/528 of query aligns to 2:294/297 of 6rj3A

query
sites
6rj3A

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

S

N

K

V

E

T

E

V

L

Q

I

D

A

V

E

I

L

N

Q

R

D

Y

C

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

T

T

K

V

V

T

T

K

A

E

D

L

V

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I
x
L

G

G

M

L

G

G

R

R

I

I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F
x
I

L
x
I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L

L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H
|
H

T
|
T

P
|
P

L

L

T

L

K

P

E

S

T

T

K

T

H

G

M
x
L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

binding 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid: L145 (≠ I148), Y168 (= Y171), D169 (= D172), P170 (= P173), I171 (≠ F174), I172 (≠ L175), H200 (= H203), T201 (= T204), P202 (= P205), L210 (≠ M213)

6plfB Crystal structure of human phgdh complexed with compound 1 (see paper)
48% identity, 56% coverage: 4:301/528 of query aligns to 2:290/292 of 6plfB

query
sites
6plfB

Q

K

I

V

L

L

V

I

S

S

D

D

P

S

V

L

S

D

A

P

E

-

G

C

L

C

Q

R

P

K

L

I

L

L

N

Q

Q

D

D

G

N

G

I

L

Q

Q

V

V

D

V

Y

E

M

K

N

Q

E

N

F

L

T

L

N

I

V

A

T

E

V

L

Q

Q

D

D

V

C

I

-

N

-

R

-

Y

-

D

E

A

G

L

L

I

I

V

V

R

R

S

S

Q

A

T

A

T

D

V

V

T

-

K

-

E

-

L

-

L

I

E

N

A

A

G

A

T

E

N

K

L

L

K

Q

V

V

I

V

G

G

R

R

A

A

G

G

V

T

G

G

V

V

D

D

N

N

I

V

D

D

L

L

E

E

A

A

T

T

E

R

Q

K

G

G

I

I

I

L

V

V

V

M

N

N

A

T

P

P

D

N

G

G

N

N

T

S

I

L

S

S

T

A

A

A

E

E

H

L

T

T

F

C

A

G

M

M

M

I

M

M

A

C

L

L

A

A

R

R

H

Q

I

I

P

P

Q

Q

A

A

Y

T

Q

A

T

S

L

M

M

K

N

D

G

G

K

K

W

W

D

E

R

R

K

K

S

K

F

F

K

M

G

G

V

T

E

E

L

L

H

N

R

G

K

K

T

T

L

L

G

G

I

I

I

L

G

G

M

L

G

G

R
|
R

I

I

G

G

S

R

E

E

V

V

A

A

R

T

R

R

A

M

K

Q

A

S

C

F

R

G

M

M

T

K

I

T

I

I

A

G

Y
|
Y

D
|
D

P
|
P

F

I

L
x
I

T

S

E

P

E

E

R

V

A

S

D

A

K

S

L

F

G

G

I

V

T

Q

K

Q

G

L

S

P

L
|
L

E

E

D

E

I

I

Y

W

A

P

T

L

S

C

D

D

F

F

I

I

T

T

V

V

H

H

T
|
T

P
|
P

L

L

T

L

K

P

E
x
S

T

T

K

T

H

G

M
x
L

I

L

D

N

D

D

N

N

A

T

F

F

T

A

K

Q

M

C

K

K

Q

K

G

G

V

V

R

R

I

V

L

V

N

N

C

C

A

A

R

R

G

G

I

I

I

V

E

D

E

E

G

G

A

A

L

L

R

R

A

A

I

L

E

Q

S

S

G

G

I

Q

V

C

A

A

G

G

A

A

L

L

D

D

V

V

F

F

E

T

K

E

E

E

P

P

A

P

M

R

D

D

H

R

P

A

L

L

L

V

D

D

R

H

P

E

E

N

V

V

I

I

A

S

T

C

P

P

H

H

L

L

G

G

A

A

S

S

T

T

E

K

E

E

A

A

Q

Q

T

S

L

R

V

C

A

G

Q

E

D

E

V

I

S

A

E

V

E

Q

I

F

I

V

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: R141 (= R152), Y160 (= Y171), D161 (= D172), P162 (= P173), I164 (≠ L175), L179 (= L190), T193 (= T204), P194 (= P205), S198 (≠ E209), L202 (≠ M213)

7cvpA The crystal structure of human phgdh from biortus.
43% identity, 56% coverage: 4:301/528 of query aligns to 2:253/254 of 7cvpA

query
sites
7cvpA

Q

K

I

V

L

L

V

I

S

S

D

D

P

P

V

C

S

C

A

R

E

K

G

I

L

L

Q

Q

P

-

L

-

N

-

Q

-

D

-

N

-

I

-

Q

-

V

-

D

-

Y

-

M

-

N

-

E

-

F

-

T

-

N

D

V

G

T

E

V

L

Q

Q

D

D

V

C

I

-

N

-

R

-</