SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_245617702.1 NCBI__GCF_000969705.1:WP_245617702.1 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)

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)
52% identity, 98% coverage: 8:318/318 of query aligns to 3:323/323 of P9WP53

query
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P9WP53

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N81 (= N78) binding pyridoxal 5'-phosphate
R220 (= R217) 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 (= S262) binding pyridoxal 5'-phosphate
GQLWA 319:323 (≠ ETLWA 314:318) 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.

3dwgA Crystal structure of a sulfur carrier protein complex found in the cysteine biosynthetic pathway of mycobacterium tuberculosis (see paper)
52% identity, 98% coverage: 8:318/318 of query aligns to 5:325/325 of 3dwgA

query
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3dwgA

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active site: K53 (= K48), S267 (= S262)
binding pyridoxal-5'-phosphate: K53 (= K48), N83 (= N78), G186 (= G181), T187 (= T182), T188 (≠ G183), G189 (= G184), T190 (= T185), S267 (= S262), A296 (≠ P288), D297 (= D289)

5i7aB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 1 [3-(3-(3,4-dichlorophenyl)ureido)benzoic acid] (see paper)
51% identity, 92% coverage: 8:301/318 of query aligns to 1:292/292 of 5i7aB

query
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5i7aB

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active site: K49 (= K48), S250 (= S262)
binding 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid: K49 (= K48), T76 (= T75), S77 (= S76), N79 (= N78), T80 (= T79), Q149 (= Q148), Y150 (= Y149), G182 (= G181), T183 (= T182), A206 (= A205), E207 (= E206), P208 (= P207), S250 (= S262)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), G180 (= G179), G182 (= G181), T183 (= T182), T184 (≠ G183), T186 (= T185), S250 (= S262), A279 (≠ P288), D280 (= D289)

5i6dB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 5 [3-(3-(p-tolyl)ureido) benzoic acid] (see paper)
51% identity, 92% coverage: 8:301/318 of query aligns to 1:287/287 of 5i6dB

query
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5i6dB

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V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

active site: K45 (= K48), S245 (= S262)
binding 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid: K45 (= K48), T72 (= T75), S73 (= S76), N75 (= N78), T76 (= T79), Q145 (= Q148), Y146 (= Y149), G178 (= G181), T179 (= T182), E203 (= E206), P204 (= P207), S245 (= S262)
binding pyridoxal-5'-phosphate: K45 (= K48), N75 (= N78), G178 (= G181), T179 (= T182), T180 (≠ G183), T182 (= T185), S245 (= S262), A274 (≠ P288), D275 (= D289)

5i7oB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 7 [3-(3-(4-chlorophenyl)ureido)benzoic acid] (see paper)
51% identity, 92% coverage: 8:301/318 of query aligns to 2:293/295 of 5i7oB

query
sites
5i7oB

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

A

A

A

S

E

E

G

G

G

S

S

N

N

G

T

S

A

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G

G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

A
|
A

E
|
E

P

P

E

-

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

R

G

G

Y

F

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

active site: K50 (= K48), S251 (= S262)
binding pyridoxal-5'-phosphate: K50 (= K48), N80 (= N78), G183 (= G181), T184 (= T182), T185 (≠ G183), T187 (= T185), S251 (= S262), A280 (≠ P288), D281 (= D289)
binding 3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid: K50 (= K48), T77 (= T75), S78 (= S76), N80 (= N78), T81 (= T79), Q150 (= Q148), Y151 (= Y149), G183 (= G181), T184 (= T182), A207 (= A205), E208 (= E206)

5i7hB Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 6 [3-(3-(4-bromophenyl)ureido)benzoic acid] (see paper)
51% identity, 92% coverage: 8:301/318 of query aligns to 2:291/291 of 5i7hB

query
sites
5i7hB

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

A

A

A

S

E

E

G

G

G

S

S

N

N

G

T

S

A

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G

G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

A
|
A

E
|
E

P
|
P

E

R

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

F

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

active site: K49 (= K48), S249 (= S262)
binding 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid: K49 (= K48), T76 (= T75), S77 (= S76), N79 (= N78), T80 (= T79), Q149 (= Q148), Y150 (= Y149), G182 (= G181), T183 (= T182), A206 (= A205), E207 (= E206), P208 (= P207), S249 (= S262)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), G182 (= G181), T183 (= T182), T184 (≠ G183), T186 (= T185), S249 (= S262), A278 (≠ P288), D279 (= D289)

5i7rA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 2 [3-(3-([1,1'-biphenyl]-3-yl)ureido)benzoic acid] (see paper)
49% identity, 97% coverage: 8:317/318 of query aligns to 2:306/306 of 5i7rA

query
sites
5i7rA

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

A

A

A

S

E

E

G

G

G

S

S

N

N

G

T

S

A

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q

Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G

G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

E

E

P
|
P

E

-

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

F

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

P

-

G

G

D

S

V

L

A

D

E

D

I

A

A

E

A

T

R

A

I

L

S

E

E

G

T

Q

L

L

W

W

active site: K50 (= K48), S249 (= S262)
binding 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid: K50 (= K48), T77 (= T75), S78 (= S76), N80 (= N78), T81 (= T79), Y151 (= Y149), G183 (= G181), P209 (= P207), S249 (= S262)
binding pyridoxal-5'-phosphate: K50 (= K48), N80 (= N78), G183 (= G181), T184 (= T182), T185 (≠ G183), T187 (= T185), S249 (= S262), A278 (≠ P288), D279 (= D289)

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)
50% identity, 92% coverage: 8:301/318 of query aligns to 1:289/299 of 5iw8A

query
sites
5iw8A

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T

T

S

S

G
|
G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

A

A

A

S

E

E

G

G

G

S

S

N

N

G

T

S

A

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q

Q

Y

Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G

G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

E

E

P
|
P

E

R

Y

Y

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

-

V

-

P

-

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A
|
A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A
|
A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

active site: K49 (= K48), S247 (= S262)
binding 5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid: K49 (= K48), G78 (= G77), N79 (= N78), T80 (= T79), P208 (= P207), A229 (= A244), S247 (= S262), A250 (= A265)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), G182 (= G181), T183 (= T182), T184 (≠ G183), T186 (= T185), S247 (= S262), A276 (≠ P288), D277 (= D289)

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)
50% identity, 92% coverage: 8:301/318 of query aligns to 2:286/297 of 5iwcA

query
sites
5iwcA

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S

S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

-

A

-

S

-

E

-

G

-

S

S

N

N

G

T

S

A

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y

Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G
|
G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

E

E

P
|
P

E

R

Y

Y

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

-

V

-

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A
|
A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A
|
A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

active site: K50 (= K48), S244 (= S262)
binding 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid: K50 (= K48), T77 (= T75), T81 (= T79), Q145 (= Q148), P204 (= P207), A226 (= A244), S244 (= S262), A247 (= A265)
binding pyridoxal-5'-phosphate: K50 (= K48), N80 (= N78), G178 (= G181), T179 (= T182), T180 (≠ G183), G181 (= G184), T182 (= T185), S244 (= S262), A273 (≠ P288), D274 (= D289)

5i6dA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 5 [3-(3-(p-tolyl)ureido) benzoic acid] (see paper)
50% identity, 92% coverage: 8:301/318 of query aligns to 1:284/285 of 5i6dA

query
sites
5i6dA

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

T

A

A

S

-

E

-

G

-

S

-

N

-

G

-

S

-

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G

G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

A
|
A

E
|
E

P
|
P

E

R

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

F

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

A

A

active site: K49 (= K48), S242 (= S262)
binding 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid: K49 (= K48), T76 (= T75), S77 (= S76), N79 (= N78), T80 (= T79), Q142 (= Q148), Y143 (= Y149), G175 (= G181), A199 (= A205), E200 (= E206), P201 (= P207), S242 (= S262)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), G175 (= G181), T176 (= T182), T177 (≠ G183), T179 (= T185), S242 (= S262), A271 (≠ P288), D272 (= D289)

5i7aA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 1 [3-(3-(3,4-dichlorophenyl)ureido)benzoic acid] (see paper)
49% identity, 92% coverage: 8:300/318 of query aligns to 1:281/281 of 5i7aA

query
sites
5i7aA

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

S

P

-

A

-

S

-

E

-

G

-

S

-

N

-

G

-

S

A

V

V

R

A

L

T

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L

L

G
|
G

T
|
T

G
x
T

G
|
G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

A
|
A

E
|
E

P
|
P

E

R

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

-

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

active site: K49 (= K48), S240 (= S262)
binding 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid: K49 (= K48), T76 (= T75), S77 (= S76), N79 (= N78), T80 (= T79), Q141 (= Q148), Y142 (= Y149), G174 (= G181), A198 (= A205), E199 (= E206), P200 (= P207), S240 (= S262)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), G174 (= G181), T175 (= T182), T176 (≠ G183), G177 (= G184), T178 (= T185), S240 (= S262), A269 (≠ P288), D270 (= D289)

5i7oA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 7 [3-(3-(4-chlorophenyl)ureido)benzoic acid] (see paper)
49% identity, 92% coverage: 8:300/318 of query aligns to 1:280/280 of 5i7oA

query
sites
5i7oA

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

A

P

V

A

A

S

T

E

-

G

-

S

-

N

-

G

-

S

-

V

-

R

-

L

-

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G
|
G

L
|
L

G
|
G

T
|
T

G
x
T

G

G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

A
|
A

E
|
E

P
|
P

E

R

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

-

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

active site: K49 (= K48), S239 (= S262)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), G171 (= G179), L172 (= L180), G173 (= G181), T174 (= T182), T175 (≠ G183), T177 (= T185), S239 (= S262), A268 (≠ P288), D269 (= D289)
binding 3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid: K49 (= K48), T76 (= T75), S77 (= S76), N79 (= N78), T80 (= T79), Q140 (= Q148), Y141 (= Y149), G173 (= G181), T174 (= T182), A197 (= A205), E198 (= E206), P199 (= P207), S239 (= S262)

5i7hA Mycobacterium tuberculosis cysm in complex with the urea-scaffold inhibitor 6 [3-(3-(4-bromophenyl)ureido)benzoic acid] (see paper)
49% identity, 92% coverage: 8:300/318 of query aligns to 1:280/280 of 5i7hA

query
sites
5i7hA

R

R

F

Y

D

D

D

S

I

L

A

L

Q

Q

A

A

V

L

G

G

N

N

T

T

P

P

L

L

V

V

G

G

L

L

P

Q

R

R

L

L

S

S

P

P

-

R

-

W

-

D

-

G

-

R

-

D

-

G

P

P

G

H

Y

V

H

R

L

L

Y

W

L

A

K

K

L

L

E

E

G

D

H

R

N

N

P

P

T

T

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

V

Y

R

L

M

I

I

E

E

A

Q

G

A

E

E

A

A

S

D

G

G

E

L

L

L

Q

R

P

P

G

G

G

A

R

T

V

I

L

L

E

E

P

P

T
|
T

S
|
S

G

G

N
|
N

T
|
T

G

G

I

I

G

S

L

L

A

A

A

M

I

A

C

A

R

R

V

L

K

K

G

G

Y

Y

A

R

L

L

T

I

C

C

V

V

M

M

P

P

E

E

N

N

T

T

S

S

E

V

E

E

R

R

A

R

Q

Q

I

L

L

L

S

E

L

L

F

Y

G

G

A

A

D

Q

I

I

V

I

H

F

S

A

P

V

A

A

S

T

E

-

G

-

S

-

N

-

G

-

S

-

V

-

R

-

L

-

A

A

R

K

E

E

M

L

A

A

A

T

D

N

P

P

D

S

L

W

Y

V

M

M

P

L

F

Y

Q
|
Q

Y
|
Y

G

G

N

N

A

P

A

A

N

N

A

T

L

D

A

S

H

H

Y

Y

E

C

T

G

T

T

A

G

P

P

E

E

I

L

A

A

D

D

L

L

P

P

D

E

I

I

T

T

A

H

F

F

V

V

A

A

G

G

L
|
L

G
|
G

T
|
T

G
x
T

G
|
G

T
|
T

V

L

T

M

G

G

A

T

G

G

R

R

R

F

L

L

K

R

R

E

W

H

D

V

P

A

A

N

I

V

K

K

V

I

Y

V

A

A

A
|
A

E
|
E

P
|
P

E

R

Y

-

G

-

D

-

L

-

V

-

Y

-

G

-

L

-

R

-

N

-

L

-

D

-

E

-

G

-

Y

-

V

V

P

P

E

E

V

L

L

Y

D

D

Q

P

S

E

V

I

L

L

D

T

G

A

R

R

I

Y

K

S

V

V

D

G

S

A

R

V

K

D

A

A

L

V

E

R

W

R

T

T

R

R

R

E

L

L

A

V

E

H

E

T

E

E

G

G

I

I

F

F

A

A

G

G

V

I

S
|
S

T

T

G

G

A

A

S

V

L

L

-

H

-

A

A

L

V

G

A

V

A

G

R

A

V

G

C

A

G

L

R

A

L

A

P

G

E

E

G

R

S

A

R

D

I

I

V

A

A

L

L

V

S

V

P
x
A

D
|
D

G

A

G

G

W

W

K

K

Y

Y

L

L

S

S

T

T

G

G

A

A

Y

Y

active site: K49 (= K48), S239 (= S262)
binding 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid: K49 (= K48), T76 (= T75), S77 (= S76), N79 (= N78), T80 (= T79), Q140 (= Q148), Y141 (= Y149), G173 (= G181), T174 (= T182), A197 (= A205), E198 (= E206), P199 (= P207)
binding pyridoxal-5'-phosphate: K49 (= K48), N79 (= N78), L172 (= L180), G173 (= G181), T174 (= T182), T175 (≠ G183), G176 (= G184), T177 (= T185), S239 (= S262), A268 (≠ P288), D269 (= D289)

2efyA Crystal structure of t.Th. Hb8 o-acetylserine sulfhydrylase complexed with 4-acetylbutyric acid
46% identity, 90% coverage: 15:301/318 of query aligns to 6:302/302 of 2efyA

query
sites
2efyA

A

A

V

I

G

G

N

K

T

T

P

P

L

V

V

V

G

R

L

L

P

A

R

K

L

V

S

V

P

E

P

P

G

D

Y

M

-

A

H

E

L

V

Y

W

L

V

K

K

L

L

E

E

G

G

H

L

N

N

P

P

T

G

G

G

S

S

V

I

K
|
K

D

D

R

R

V

P

A

A

K

W

Y

Y

L

M

I

I

E

K

A

D

G

A

E

E

A

E

S

R

G

G

E

I

L

L

Q

R

P

P

G

G

-

S

G

G

R

Q

V

V

L

I

-

V

E

E

P

P

T
|
T

S
|
S

G
|
G

N
|
N

T
|
T

G

G

I

I

G

G

L

L

A

A

A

M

I

I

C

A

R

A

V

S

K

R

G

G

Y

Y

A

R

L

L

T

I

C

L

V

T

M

M

P

P

E

A

N

Q

T

M

S

S

E

E

R

R

A

K

Q

R

I

V

L

L

S

K

L

A

F

F

G

G

A

A

D

E

I

L

V

V

H

L

S

T

P

D

A

P

S

E

E

R

-

R

-

M

-

L

-

A

G

A

S

R

N

E

G

E

S

A

V

L

R

R

L

L

A

K

R

E

E

E

M

L

A

G

A

A

A

-

D

-

P

-

D

-

L

-

Y

F

M

M

P

P

F

D

Q
|
Q

Y

F

G

K

N

N

A

P

A

A

N

N

A

V

L

R

A

A

H

H

Y

Y

E

E

T

T

A

G

P

P

E

E

I

L

I

Y

A

E

D

A

L

L

P

E

-

G

D

R

I

I

T

D

A

A

F

F

V

V

A
x
Y

G

G

L

S

G
|
G

T
|
T

G
|
G

G

G

T
|
T

V

I

T

T

G

G

A

V

G

G

R

R

R

Y

L

L

K

K

R

E

W

R

D

I

P

P

A

H

I

V

K

K

V

V

Y

I

A

A

A

V

E
|
E

P

P

E

A

Y

R

G
x
S

D

N

L

V

V

L

-

S

-

G

-

K

-

M

-

G

-

Q

Y

H

G

G

L

F

R

Q

N
x
G

L
x
M

D

G

E
x
P

G

G

Y

F

V

I

P

P

E

E

V

N

L

L

D

D

Q

L

S

S

V

L

L

L

D

D

G

G

R

V

I

I

K

Q

V

V

D

W

S

E

R

E

K

D

A

A

L

F

E

P

W

L

T

A

R

R

L

L

A

A

E

R

E

E