SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_017598874.1 NCBI__GCF_000341125.1:WP_017598874.1 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)

P16703 Cysteine synthase B; CSase B; O-acetylserine (thiol)-lyase B; OAS-TL B; O-acetylserine sulfhydrylase B; EC 2.5.1.47 from Escherichia coli (strain K12) (see paper)
33% identity, 68% coverage: 6:304/439 of query aligns to 4:288/303 of P16703

query
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P16703

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N71 (= N73) binding pyridoxal 5'-phosphate
S255 (≠ T266) binding pyridoxal 5'-phosphate

2bhtA Crystal structure of o-acetylserine sulfhydrylase b (see paper)
33% identity, 68% coverage: 6:304/439 of query aligns to 4:288/294 of 2bhtA

query
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2bhtA

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active site: K41 (= K44), S69 (= S71), Q199 (≠ V210), G203 (≠ S214), S255 (≠ T266), C280 (= C296)
binding pyridoxal-5'-phosphate: K41 (= K44), N71 (= N73), M173 (≠ V184), G174 (= G185), T175 (= T186), T176 (≠ A187), T178 (≠ S189), G208 (= G219), S255 (≠ T266), C280 (= C296)

7mfjBBB Beta-cyanoalanine synthase (see paper)
29% identity, 69% coverage: 2:302/439 of query aligns to 9:319/319 of 7mfjBBB

query
sites
7mfjBBB

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binding pyridoxal-5'-phosphate: K53 (= K44), N83 (= N73), G195 (= G185), T196 (= T186), G197 (≠ A187), C199 (≠ S189), G241 (vs. gap), T285 (= T266), C313 (= C296)

3dwgA Crystal structure of a sulfur carrier protein complex found in the cysteine biosynthetic pathway of mycobacterium tuberculosis (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 5:304/325 of 3dwgA

query
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3dwgA

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S

active site: K53 (= K44), S267 (≠ T266)
binding pyridoxal-5'-phosphate: K53 (= K44), N83 (= N73), G186 (= G185), T187 (= T186), T188 (≠ A187), G189 (= G188), T190 (≠ S189), S267 (≠ T266), A296 (≠ C296), D297 (= D297)

P9WP53 O-phosphoserine sulfhydrylase; OPS sulfhydrylase; CysO-thiocarboxylate-dependent cysteine synthase; Cysteine synthase B; CSase B; O-phosphoserine-specific cysteine synthase; [CysO sulfur-carrier protein]-thiocarboxylate-dependent cysteine synthase; EC 2.5.1.113 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see 3 papers)
34% identity, 69% coverage: 2:304/439 of query aligns to 3:302/323 of P9WP53

query
sites
P9WP53

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K

K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S

T

S

S

G

G

N
|
N

T

T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

-

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

A

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q

Q

Y

Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G

G

T

T

A

T

G

G

S

T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

V

G

A

L

A

V

E

G

P

S

R

K

Y

S

G

D

E

F

G

I

V

P

Y

G

A

I

L

R
|
R

T

N

I

M

D

D

E

E

V

G

H

F

E

V

V

P

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C

A

D

D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

N81 (= N73) binding pyridoxal 5'-phosphate
R220 (= R221) mutation to A: 700-fold decrease in the rate of the first half-reaction using OPS. Affects neither the rate of the first half-reaction using OAS nor the rate of the second half-reaction using sulfide or CysO-COSH.
S265 (≠ T266) binding pyridoxal 5'-phosphate

Sites not aligning to the query:

319:323 mutation Missing: Decreased lifetime of the alpha-aminoacrylate reaction intermediate, increased susceptibility to oxidation by oxidative agents such as hydrogen peroxide, and partial loss of selectivity towards CysO-COSH as sulfur donor.

5i6dB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 5 [3-(3-(p-tolyl)ureido) benzoic acid] (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 1:282/287 of 5i6dB

query
sites
5i6dB

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

G

L

-

R

P

N

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S
|
S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

A

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

-

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q
|
Q

Y
|
Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

-

G

-

L

-

V

V

G

A

S

A

K
x
E

S
x
P

D

R

F

F

I

V

P

P

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

-

H

-

E

-

V

-

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K45 (= K44), S245 (≠ T266)
binding 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid: K45 (= K44), T72 (≠ S70), S73 (= S71), N75 (= N73), T76 (= T74), Q145 (= Q150), Y146 (= Y151), G178 (= G185), T179 (= T186), E203 (≠ K213), P204 (≠ S214), S245 (≠ T266)
binding pyridoxal-5'-phosphate: K45 (= K44), N75 (= N73), G178 (= G185), T179 (= T186), T180 (≠ A187), T182 (≠ S189), S245 (≠ T266), A274 (≠ C296), D275 (= D297)

5i6dA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 5 [3-(3-(p-tolyl)ureido) benzoic acid] (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 1:279/285 of 5i6dA

query
sites
5i6dA

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S
|
S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

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C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

E

-

L

-

P

-

G

-

R

-

T

-

E

-

C

-

L

-

D

-

P

-

T

-

L

-

T

I

D

F

D

S

P

T

L

A

T

V

L

A

I

T

H

A

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q
|
Q

Y
|
Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

-

G

-

L

-

V

V

G

A

S
x
A

K
x
E

S
x
P

D

R

F

F

I

V

P

P

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

-

H

-

E

-

V

-

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K49 (= K44), S242 (≠ T266)
binding 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid: K49 (= K44), T76 (≠ S70), S77 (= S71), N79 (= N73), T80 (= T74), Q142 (= Q150), Y143 (= Y151), G175 (= G185), A199 (≠ S212), E200 (≠ K213), P201 (≠ S214), S242 (≠ T266)
binding pyridoxal-5'-phosphate: K49 (= K44), N79 (= N73), G175 (= G185), T176 (= T186), T177 (≠ A187), T179 (≠ S189), S242 (≠ T266), A271 (≠ C296), D272 (= D297)

5i7rA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 2 [3-(3-([1,1'-biphenyl]-3-yl)ureido)benzoic acid] (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 2:286/306 of 5i7rA

query
sites
5i7rA

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S
|
S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

-

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

A

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q

Q

Y
|
Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

V

G

-

L

-

V

-

G

-

S

A

K

A

S

E

D
x
P

F

F

I

V

P

P

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

-

H

-

E

-

V

-

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K50 (= K44), S249 (≠ T266)
binding 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid: K50 (= K44), T77 (≠ S70), S78 (= S71), N80 (= N73), T81 (= T74), Y151 (= Y151), G183 (= G185), P209 (≠ D215), S249 (≠ T266)
binding pyridoxal-5'-phosphate: K50 (= K44), N80 (= N73), G183 (= G185), T184 (= T186), T185 (≠ A187), T187 (≠ S189), S249 (≠ T266), A278 (≠ C296), D279 (= D297)

5iwcA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 3 [4-(3-([1,1'-biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid] (see paper)
33% identity, 69% coverage: 2:304/439 of query aligns to 2:281/297 of 5iwcA

query
sites
5iwcA

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S

S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

E

-

L

-

P

-

G

-

R

-

T

-

E

-

C

-

L

-

D

-

P

-

T

I

L

F

T

S

D

S

D

N

P

T

L

A

T

V

L

A

I

T

H

A

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q
|
Q

Y

Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G
|
G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

V

G

A

L

A

V

-

G

-

S

-

K

-

S

-

D

-

F

-

I

-

P

-

G

-

I

-

R

-

T

-

I

-

D

-

E

E

V
x
P

H

R

E

Y

V

P

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A
|
A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A
|
A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K50 (= K44), S244 (≠ T266)
binding 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid: K50 (= K44), T77 (≠ S70), T81 (= T74), Q145 (= Q150), P204 (≠ V226), A226 (= A248), S244 (≠ T266), A247 (= A269)
binding pyridoxal-5'-phosphate: K50 (= K44), N80 (= N73), G178 (= G185), T179 (= T186), T180 (≠ A187), G181 (= G188), T182 (≠ S189), S244 (≠ T266), A273 (≠ C296), D274 (= D297)

5i7aB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 1 [3-(3-(3,4-dichlorophenyl)ureido)benzoic acid] (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 1:287/292 of 5i7aB

query
sites
5i7aB

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S
|
S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

A

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

-

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q
|
Q

Y
|
Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C
x
G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

V

G

A

L

-

V

-

G
x
A

S
x
E

K
x
P

S

R

D

G

F

F

I

V

P

P

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

-

H

-

E

-

V

-

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K49 (= K44), S250 (≠ T266)
binding 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid: K49 (= K44), T76 (≠ S70), S77 (= S71), N79 (= N73), T80 (= T74), Q149 (= Q150), Y150 (= Y151), G182 (= G185), T183 (= T186), A206 (≠ G211), E207 (≠ S212), P208 (≠ K213), S250 (≠ T266)
binding pyridoxal-5'-phosphate: K49 (= K44), N79 (= N73), G180 (≠ C183), G182 (= G185), T183 (= T186), T184 (≠ A187), T186 (≠ S189), S250 (≠ T266), A279 (≠ C296), D280 (= D297)

5i7oB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 7 [3-(3-(4-chlorophenyl)ureido)benzoic acid] (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 2:288/295 of 5i7oB

query
sites
5i7oB

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S
|
S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

A

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

-

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q
|
Q

Y
|
Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

V

G

-

L

-

V

A

G
x
A

S
x
E

K

P

S

R

D

G

F

F

I

V

P

P

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

-

H

-

E

-

V

-

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K50 (= K44), S251 (≠ T266)
binding pyridoxal-5'-phosphate: K50 (= K44), N80 (= N73), G183 (= G185), T184 (= T186), T185 (≠ A187), T187 (≠ S189), S251 (≠ T266), A280 (≠ C296), D281 (= D297)
binding 3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid: K50 (= K44), T77 (≠ S70), S78 (= S71), N80 (= N73), T81 (= T74), Q150 (= Q150), Y151 (= Y151), G183 (= G185), T184 (= T186), A207 (≠ G211), E208 (≠ S212)

6xo2A Structural characterization of beta cyanoalanine synthase from tetranychus urticae (two-spotted spider mite) (see paper)
29% identity, 69% coverage: 2:302/439 of query aligns to 10:293/294 of 6xo2A

query
sites
6xo2A

R

R

Y

I

D

N

N

G

I

I

T

T

-

P

-

S

-

A

-

L

D

D

A

L

I

I

G

G

D

N

T

T

P

P

L

L

V

I

R

A

I

L

D

D

P

R

A

L

V

W

H

P

G

G

L

P

R

G

N

R

I

-

D

-

L

L

Y

L

A

A

K

K

L

C

E

E

M

F

L

L

N

N

P

P

F

T

G

A

S

S

V
x
L

K
|
K

D

D

R

R

A

S

W

Y

N

Y

M

M

-

I

A

A

R

K

P

A

D

K

L

E

A

S

R

G

A

Q

Q

L

R

K

S

D

G

G

A

E

T

S

V

V

V

I

E

E

L

V

S

T

S

S

G

G

N
|
N

T

Q

A

G

K

G

A

G

L

I

A

A

A

C

I

V

A

T

G

A

M

V

H

M

G

G

L

H

P

P

F

F

R

T

S

V

V

T

T

M

N

S

R

K

M

G

R

N

V

S

P

P

E

Q

I

R

K

A

D

I

L

M

L

N

L

A

L

L

G

G

A

A

-

N

-

V

-

I

-

L

-

V

-

D

R

Q

I

V

E

T

E

G

L

K

P

P

G

G

R

N

T

V

E

T

C

A

L

D

D

D

P

V

T

A

L

A

T

A

D

E

P

T

L

A

T

M

L

K

I

I

H

R

Q

E

E

E

L

T

S

N

A

A

P

-

D

-

S

-

A

-

H

-

L

Y

H

Y

T

V

D

D

Q

Q

Y

F

F

N

N

N

P

P

R

T

N

N

A

C

D

L

A

A

H

H

A

Y

A

E

G

T

T

T

G

G

P

P

E

E

I

I

V

W

A

R

D

Q

L

T

D

N

G

G

R

R

A

I

P

D

E

A

Y

F

F

L

V

V

A

G

C
|
C

V

-

G
|
G

T
|
T

A
x
G

G

G

S
x
C

S

F

T

V

G

G

V

T

A

S

R

K

V

F

L

L

R

K

D

E

H

K

D

N

P

P

G

N

T

V

R

R

V

C

I

-

G

-

L

-

V

-

G

-

S

-

K

-

S

-

D

-

F

F

I

V

P

-

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

V

H

E

E

P

V

E

G

G

L

P

F
x
I

D

A

P

G

Q

C

V

T

Y

N

D

D

T

S

I

I

E

-

D

S

V

V

S

S

A

D

E

E

D

E

A

A

V

I

E

E

G

Y

M

R

L

K

T

L

L

L

V

G

R

Q

R

K

C

E

G

G

I

L

L

F

S

C

G

G

P

F

T
|
T

G

T

G

G

A

G

A

N

Y

I

F

A

G

A

A

A

V

I

R

K

H

L

L

L

R

K

G

-

V

-

D

S

P

G

T

Q

L

L

T

P

G

K

R

D

A

A

S

W

A

V

V

V

F

T

I

I

V

L

C
|
C

D
|
D

R

S

C

G

E

L

S

K

Y

Y

binding pyridoxal-5'-phosphate: L53 (≠ V43), K54 (= K44), N84 (= N73), C195 (= C183), G196 (= G185), T197 (= T186), G198 (≠ A187), C200 (≠ S189), I226 (≠ F232), T259 (= T266), C287 (= C296), D288 (= D297)

5i7hB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 6 [3-(3-(4-bromophenyl)ureido)benzoic acid] (see paper)
34% identity, 69% coverage: 2:304/439 of query aligns to 2:286/291 of 5i7hB

query
sites
5i7hB

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

D

-

G

-

P

N

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S
x
T

S
|
S

G

G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

A

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

-

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q
|
Q

Y
|
Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

V

P

A

G

N

T

V

R

K

V

I

I

-

G

-

L

-

V

V

G

A

S
x
A

K
x
E

S
x
P

D

R

F

F

I

V

P

P

G

-

I

-

R

-

T

-

I

-

D

-

E

-

V

-

H

-

E

-

V

-

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A

A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A

A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K49 (= K44), S249 (≠ T266)
binding 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid: K49 (= K44), T76 (≠ S70), S77 (= S71), N79 (= N73), T80 (= T74), Q149 (= Q150), Y150 (= Y151), G182 (= G185), T183 (= T186), A206 (≠ S212), E207 (≠ K213), P208 (≠ S214), S249 (≠ T266)
binding pyridoxal-5'-phosphate: K49 (= K44), N79 (= N73), G182 (= G185), T183 (= T186), T184 (≠ A187), T186 (≠ S189), S249 (≠ T266), A278 (≠ C296), D279 (= D297)

5iw8A Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 4 [5-(3-([1,1'-biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid] (see paper)
33% identity, 69% coverage: 2:304/439 of query aligns to 1:284/299 of 5iw8A

query
sites
5iw8A

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L

-

Q

R

R

I

L

D

S

P

P

A

R

V

W

H

D

G

D

L

G

R

R

N

D

-

G

-

P

-

H

I

V

D

R

L

L

Y

W

A

A

K

K

L

L

E

E

M

D

L

R

N

N

P

P

F

T

G

G

S

S

V

I

K
|
K

D

D

R

R

A

P

A

A

W

V

N

R

M

M

A

I

R

E

P

Q

D

A

L

E

A

A

R

D

A

G

Q

L

-

L

R

R

S

P

G

G

A

A

T

T

V

I

V

L

E

E

L

P

S

T

S

S

G
|
G

N
|
N

T
|
T

A

G

K

I

A

S

L

L

A

A

A

M

I

A

A

A

G

R

M

L

H

K

G

G

L

Y

P

R

F

L

R

I

S

C

V

V

T

M

N

P

R

E

M

N

R

T

V

S

P

V

E

E

I

R

K

R

D

Q

L

L

L

E

L

L

L

Y

G

G

A

A

R

Q

I

I

-

I

-

F

E

S

E

A

L

A

P

E

G

G

R

G

T

S

E

N

C

T

L

A

D

V

P

A

T

T

L

A

T

-

D

-

P

-

L

-

T

-

L

-

I

-

H

-

Q

K

E

E

L

L

S

A

A

A

P

T

D

N

S

P

A

S

H

W

L

V

H

M

T

L

D

Y

Q

Q

Y

Y

F

G

N

N

P

P

R

A

N

N

A

T

D

D

A

S

H

H

A

Y

A

C

G

G

T

T

G

G

P

P

E

E

I

L

V

L

A

A

D

D

L

L

D

-

G

-

R

-

A

-

P

P

E

E

-

I

-

T

Y

H

F

F

V

V

A

A

C

G

V

L

G
|
G

T
|
T

A
x
T

G

G

S
x
T

S

L

T

M

G

G

V

T

A

G

R

R

V

F

L

L

R

R

D

E

H

H

D

-

P

-

G

-

T

-

R

-

V

-

I

-

G

-

L

-

V

-

G

-

S

-

K

-

S

-

D

-

F

-

I

V

P

A

G

N

I

V

R

K

T

I

I

V

D

A

E

A

V

E

H
x
P

E

R

V

Y

G

E

L

L

F

Y

D

D

P

P

Q

E

V

I

Y

L

D

T

T

A

I

R

E

Y

D

S

V

V

S

G

A

A

E

V

D

D

A
|
A

V

V

E

R

G

R

M

T

L

R

T

E

L

L

V

V

R

H

R

T

C

E

G

G

I

I

L

F

S

A

G

G

P

I

T
x
S

G

T

G

G

A
|
A

A

V

Y

-

F

L

G

H

A

A

V

A

R

L

H

G

L

V

R

G

G

A

V

G

D

A

P

L

T

A

L

A

T

G

G

E

R

R

A

A

S

D

A

I

V

A

F

L

I

V

V

V

C
x
A

D
|
D

R

A

C

G

E

W

S

K

Y

Y

L

L

S

S

active site: K49 (= K44), S247 (≠ T266)
binding 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid: K49 (= K44), G78 (= G72), N79 (= N73), T80 (= T74), P208 (≠ H227), A229 (= A248), S247 (≠ T266), A250 (= A269)
binding pyridoxal-5'-phosphate: K49 (= K44), N79 (= N73), G182 (= G185), T183 (= T186), T184 (≠ A187), T186 (≠ S189), S247 (≠ T266), A276 (≠ C296), D277 (= D297)

5i7aA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 1 [3-(3-(3,4-dichlorophenyl)ureido)benzoic acid] (see paper)
33% identity, 69% coverage: 2:304/439 of query aligns to 1:277/281 of 5i7aA

query
sites
5i7aA

R

R

Y

Y

D

D

N

S

I

L

T

L

D

Q

A

A

I

L

G

G

D

N

T

T

P

P

L

L

V

V

-

G

-

L