SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_022670956.1 NCBI__GCF_000420385.1:WP_022670956.1 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)

1lbfA Crystal structure of indole-3-glycerol phosphate syntase (igps)with reduced 1-(o-caboxyphenylamino)-1-deoxyribulose 5-phosphate (rcdrp) (see paper)
41% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 1lbfA

query
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1lbfA

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active site: E50 (= E43), K52 (= K45), K109 (= K103), E158 (= E152), N179 (= N173), E209 (= E203), S210 (= S204)
binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E50 (= E43), K52 (= K45), S55 (= S48), P56 (= P49), S57 (= S50), F88 (= F82), K109 (= K103), R181 (= R175), L183 (= L177), L186 (= L180), S210 (= S204), G211 (= G205), L230 (= L223), G232 (= G225), S233 (≠ E226)

Sites not aligning to the query:

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: 7

1jukA Indole-3-glycerolphosphate synthase from sulfolobus solfataricus in a trigonal crystal form (see paper)
41% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 1jukA

query
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1jukA

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active site: E50 (= E43), K52 (= K45), K109 (= K103), E158 (= E152), N179 (= N173), E209 (= E203), S210 (= S204)
binding sulfate ion: K52 (= K45), G232 (= G225), S233 (≠ E226)

1igsA Indole-3-glycerolphosphate synthase from sulfolobus solfataricus at 2.0 a resolution (see paper)
41% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 1igsA

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1igsA

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active site: E50 (= E43), K52 (= K45), K109 (= K103), E158 (= E152), N179 (= N173), E209 (= E203), S210 (= S204)
binding phosphate ion: K52 (= K45), S210 (= S204), G232 (= G225), S233 (≠ E226)

1a53A Complex of indole-3-glycerolphosphate synthase from sulfolobus solfataricus with indole-3-glycerolphosphate at 2.0 a resolution (see paper)
41% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 1a53A

query
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1a53A

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active site: E50 (= E43), K52 (= K45), K109 (= K103), E158 (= E152), N179 (= N173), E209 (= E203), S210 (= S204)
binding indole-3-glycerol phosphate: E50 (= E43), K52 (= K45), F88 (= F82), K109 (= K103), E158 (= E152), N179 (= N173), E209 (= E203), S210 (= S204), G211 (= G205), G232 (= G225), S233 (≠ E226)

1piiA Three-dimensional structure of the bifunctional enzyme phosphoribosylanthranilate isomerase: indoleglycerolphosphate synthase from escherichia coli refined at 2.0 angstroms resolution (see paper)
32% identity, 96% coverage: 8:241/245 of query aligns to 16:252/452 of 1piiA

query
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1piiA

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active site: E53 (= E43), K55 (= K45), K114 (= K103), E163 (= E152), N184 (= N173), E214 (= E203), S215 (= S204)
binding phosphate ion: K55 (= K45), S215 (= S204), I235 (= I224), G236 (= G225), S237 (≠ E226)

Sites not aligning to the query:

active site: 260, 379
binding phosphate ion: 386, 407, 427, 428

1jcmP Trpc stability mutant containing an engineered disulphide bridge and in complex with a cdrp-related substrate (see paper)
32% identity, 96% coverage: 8:241/245 of query aligns to 16:252/259 of 1jcmP

query
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1jcmP

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S

E

Q

K

I

S

A

L

P

L

Q

P

P

L

I

L

L

C

C

K
|
K

D

D

F

F

I

I

D

D

E

P

K

Y

Q

Q

I

I

L

Y

K

L

A

A

Y

R

L

Y

S

Y

G

Q

A

A

D

D

L

A

I

C

L

L

I

M

A

L

R

S

I

V

V

L

D

D

F

D

E

D

N

Q

L

Y

R

R

E

Q

F

L

Y

A

D

A

T

V

T

A

L

H

S

S

L

L

G

E

M

M

D

G

A

V

I

L

V

T

E

E

I

V

F

S

D

N

E

E

D

E

L

Q

K

E

K

R

V

A

E

I

K

A

L

L

K

G

S

A

S

K

I

V

V

V

G

G

V

I

N

N

S

N

R

R

N

D

L
|
L

D

C

T

D

L
|
L

E

S

I

I

S

D

I

L

E

N

K

R

T

T

K

R

F

E

L

L

L

A

N

P

R

K

I

L

D

G

F

H

P

N

C

V

I

T

K

V

I

I

A

S

E

E

S
|
S

G

G

I

I

K

N

T

T

R

Y

N

A

D

Q

I

V

E
x
R

L

E

L

L

K

S

N
x
H

D

F

C

A

D

N

A

G

F

F

L
|
L

I
|
I

G
|
G

E
x
S

T

A

L

L

L

M

K

A

S

H

K

D

N

D

I

L

K

H

E

A

K

A

F

V

K

R

E

R

L

V

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E53 (= E43), K55 (= K45), S58 (= S48), P59 (= P49), S60 (= S50), F93 (= F82), K114 (= K103), L188 (= L177), L191 (= L180), S215 (= S204), L234 (= L223), I235 (= I224), G236 (= G225), S237 (≠ E226)
binding phosphate ion: R224 (≠ E213), H228 (≠ N217)

Sites not aligning to the query:

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: 8

6y88B Igps (indole-3-glycerol phosphate synthase) from pseudomonas aeruginosa in complex with substrate inhibitor rcdrp (see paper)
39% identity, 86% coverage: 32:241/245 of query aligns to 49:262/265 of 6y88B

query
sites
6y88B

K

R

I

A

Q

K

R

R

E

K

R

E

V

P

N

A

I

V

I

I

A

A

E
|
E

I

I

K
|
K

P

K

R

A

S
|
S

P
|
P

S
|
S

A

K

G

G

F

V

I

L

R

R

-

E

N

H

I

F

E

V

L

P

D

A

E

E

I

I

I

A

K

R

V

S

Y

Y

N

E

E

A

E

G

A

G

I

A

A

A

-

C

I

L

S

S

I

V

L

L

T

T

D

D

E

V

K

D

F
|
F

G

Q

G

G

S

A

F

D

N

A

L

Y

L

L

K

K

T

E

A

A

K

R

E

A

K

A

S

C

L

A

L

L

P

P

L

V

L

I

C

R

K
|
K

D

D

F

F

I

M

I

I

D

D

E

P

K

Y

Q

Q

I

I

L

V

K

E

A

A

Y

R

L

A

S

I

G

G

A

A

D

D

L

C

I

I

L

L

I

I

A

V

R

S

I

A

V

L

D

D

F

D

E

V

N

L

L

M

R

A

E

E

F

L

Y

A

D

A

T

T

T

A

L

K

S

S

L

V

G

G

M

L

D

D

A

V

I

L

V

V

E
|
E

I

V

F

H

D

D

E

G

E

T

D

E

L

L

K

E

K

R

V

A

E

L

K

K

-

T

L

L

K

D

S

T

S

P

I

L

V

V

G

G

V

I

N
|
N

S

N

R
|
R

N

N

L
|
L

D

H

T

T

L

F

E

E

I

V

S

S

I

L

E

E

K

T

T

T

K

L

F

D

L

L

N

P

R

E

I

I

D

P

F

R

P

D

C

R

I

L

K

V

I

V

A

T

E
|
E

S
|
S

G

G

I

I

K

L

T

N

R

R

N

A

D

D

I

V

E

E

L

L

L

M

K

E

-

V

N

S

D

E

C

V

D

Y

A

A

F

F

L
|
L

I
x
V

G
|
G

E
|
E

T

A

L

F

L

M

K

R

S

A

K

D

N

D

I

P

K

G

E

L

K

E

F

L

K

K

E

R

L

L

active site: E60 (= E43), K62 (= K45), K122 (= K103), E171 (= E152), N193 (= N173), E223 (= E203), S224 (= S204)
binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E60 (= E43), K62 (= K45), S65 (= S48), P66 (= P49), S67 (= S50), F101 (= F82), K122 (= K103), R195 (= R175), L197 (= L177), S224 (= S204), L244 (= L223), V245 (≠ I224), G246 (= G225), E247 (= E226)
binding glycerol: S65 (= S48), P66 (= P49), F100 (= F81)

7etxA Crystal structure of bifunctional indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase (trpc) from corynebacterium glutamicum (see paper)
36% identity, 84% coverage: 35:241/245 of query aligns to 48:255/472 of 7etxA

query
sites
7etxA

R

R

E

G

R

G

V

A

N

R

I

F

I

I

A

M

E

E

I

C

K

K

P

S

R

A

S

S

P

P

S

S

A

L

G

G

F

M

I

I

R

R

-

E

N

H

I

Y

E

Q

L

P

D

G

E

E

I

I

I

A

K

R

V

V

Y

Y

N

S

E

R

E

Y

A

A

I

S

A

G

I

I

S

S

I

V

L

L

T

C

D

E

E

P

K

D

F

R

F

F

G

G

S

D

F

Y

N

D

L

H

L

L

K

A

T

T

A

V

K

A

E

A

K

T

S

S

L

H

L

L

P

P

L

V

L

L

C

C

K

K

D

D

F

F

I

I

D

D

E

P

K

V

Q

Q

I

V

L

H

K

A

A

A

Y
x
R

L

Y

S

F

G

G

A

A

D
|
D

L

A

I

I

L

L

I

M

A

L

R

S

I

V

V

L

D

D

F

D

E

E

N

E

L

Y

R

A

E

A

F

L

Y

A

D

A

T

E

T

A

L

A

S

R

L

F

G

D

M

L

D

D

A

I

I

L

V

T

E

E

I

V

F

I

D

D

E

E

D

E

L

V

K

A

K

R

V

A

E

I

K

K

L

L

K

G

S

A

S

K

I

I

V

F

G

G

V

V

N

N

S

H

R

R

N

N

L

L

D

H

T

D

L

L

E

S

I

I

S

D

I

L

E

D

K

R

T

S

K

R

F

R

L

L

L

S

N

K

R

L

I

I

D

P

F

A

P

D

C

A

I

V

K

L

I

V

A

S

E

E

S

S

G

G

I

V

K

R

T

D

R

T

N

E

D

T

I

V

E

R

L

Q

L

L

K

G

N

G

D

H

C

S

D

N

A

A

F

F

L

L

I

V

G

G

E

S

T

Q

L

L

L

T

K

S

S

Q

K

E

N

N

I

V

K

D

E

L

K

A

F

A

K

R

E

E

L

L

binding glycerol: R130 (≠ Y116), D135 (= D121)

Sites not aligning to the query:

binding glycerol: 37, 336, 338, 364, 365, 367

7etyA Crystal structure of bifunctional indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase (trpc) from corynebacterium glutamicum in complex with reduced 1-(o-carboxyphenylamino)-1- deoxyribulose 5-phosphate (rcdrp) (see paper)
36% identity, 84% coverage: 35:241/245 of query aligns to 46:253/470 of 7etyA

query
sites
7etyA

R

R

E

G

R

G

V

A

N

R

I

F

I

I

A

M

E
|
E

I

C

K
|
K

P

S

R

A

S
|
S

P
|
P

S
|
S

A

L

G

G

F
x
M

I

I

R

R

-

E

N

H

I

Y

E

Q

L

P

D

G

E

E

I

I

I

A

K

R

V

V

Y

Y

N

S

E

R

E

Y

A

A

I

S

A

G

I

I

S

S

I

V

L

L

T

C

D

E

E
x
P

K
x
D

F
x
R

F
|
F

G
|
G

G

G

S

D

F

Y

N

D

L

H

L

L

K

A

T

T

A

V

K

A

E

A

K

T

S

S

L

H

L

L

P

P

L

V

L

L

C

C

K
|
K

D

D

F

F

I

I

D

D

E

P

K

V

Q

Q

I

V

L

H

K

A

A

A

Y
x
R

L

Y

S

F

G

G

A

A

D

D

L

A

I

I

L

L

I

M

A

L

R

S

I

V

V

L

D

D

F

D

E

E

N

E

L

Y

R

A

E

A

F

L

Y

A

D

A

T

E

T

A

L

A

S

R

L

F

G

D

M

L

D

D

A

I

I

L

V

T

E

E

I

V

F

I

D

D

E

E

D

E

L

V

K

A

K

R

V

A

E

I

K

K

L

L

K

G

S

A

S

K

I

I

V

F

G

G

V

V

N

N

S

H

R

R

N

N

L
|
L

D

H

T

D

L

L

E

S

I

I

S

D

I

L

E

D

K

R

T

S

K

R

F

R

L

L

L

S

N

K

R

L

I

I

D

P

F

A

P

D

C

A

I

V

K

L

I

V

A

S

E

E

S
|
S

G

G

I

V

K
x
R

T

D

R

T

N

E

D

T

I

V

E

R

L

Q

L

L

K

G

N

G

D

H

C

S

D

N

A

A

F

F

L

L

I
x
V

G
|
G

E
x
S

T

Q

L

L

L

T

K

S

S

Q

K

E

N

N

I

V

K

D

E

L

K

A

F

A

K

R

E

E

L

L

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E54 (= E43), K56 (= K45), S59 (= S48), P60 (= P49), S61 (= S50), F94 (= F82), K115 (= K103), L189 (= L177), S216 (= S204), R219 (≠ K207), V236 (≠ I224), G237 (= G225), S238 (≠ E226)
binding glycerol: M64 (≠ F53), P91 (≠ E79), D92 (≠ K80), R93 (≠ F81), G95 (= G83), R128 (≠ Y116)

Sites not aligning to the query:

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: 8, 261, 283, 288, 290, 314, 333, 388, 392, 393, 395, 416, 434, 436, 437
binding glycerol: 35

4iwwA Computational design of an unnatural amino acid metalloprotein with atomic level accuracy (see paper)
38% identity, 85% coverage: 34:241/245 of query aligns to 41:245/247 of 4iwwA

query
sites
4iwwA

Q

K

R

R

E

N

R

I

V

T

N

A

I

I

A

A

E
|
E

I

Y

K
|
K

P

R

R

K

S

S

P

P

S

S

A

G

G

-

F

-

I

-

R

L

N

D

I

V

E

E

L

R

D

D

-

P

-

I

E

E

I

Y

I

A

K

K

V

F

Y

M

N

E

E

R

E

Y

A

A

I

V

A

G

I

L

S

S

I

I

L

L

T

T

D

E

E

E

K

K

F

Y

F

F

G

N

G

G

S

S

F

Y

N

E

L

T

L

L

K

R

T

K

A

I

K

A

E

S

K

S

S

V

L

S

L

I

P

P

L

I

L

L

C

M

K
x
M

D

D

F

F

I

I

I

V

D

K

E

E

K

S

Q

Q

I

I

L

D

K

D

A

A

Y

Y

L

N

S

L

G

G

A

A

D

D

L

T

I

V

L

L

I
x
A

A

V

R

K

I

I

V

L

D

T

F

E

E

R

N

E

L

L

R

E

E

S

F

L

Y

L

D

E

T

Y

T

A

L

R

S

S

L

Y

G

G

M

M

D

E

A

P

I

L

V
x
I

E
|
E

I

I

F

T

D

D

E

E

E

N

D

D

L

L

K

D

K

I

V

A

E

L

K

R

L

I

K

G

S

A

S

R

I

F

V

I

G

G

V
x
I

N

S

S

S

R

Q

N

D

L
x
D

D

E

T

T

L

L

E

E

I

I

S

N

I

K

E

E

K

N

T

Q

K

R

F

K

L

L

L

I

N

S

R

M

I

I

D

P

F

S

P

N

C

V

I

V

K

K

I

V

A
|
A

E
x
D

S

S

G

G

I

I

K

S

T

E

R

R

N

N

D

E

I

I

-

E

E

E

L

L

L

R

K

K

N

L

D

G

C

V

D

N

A

A

F

F

L

L

I

I

G

G

E

S

T

S

L

L

L

M

K

R

S

N

K

-

N

-

I

-

K

P

E

E

K

K

F

I

K

K

E

E

L

L

active site: E50 (= E43), K52 (= K45), M109 (≠ K103), I157 (≠ V151), I178 (≠ V172), A208 (= A202), D209 (≠ E203)
binding cobalt (ii) ion: A132 (≠ I126), E158 (= E152), D183 (≠ L177)

6y88G Igps (indole-3-glycerol phosphate synthase) from pseudomonas aeruginosa in complex with substrate inhibitor rcdrp (see paper)
38% identity, 86% coverage: 32:241/245 of query aligns to 40:249/253 of 6y88G

query
sites
6y88G

K

R

I

A

Q

K

R

R

E

K

R

E

V

P

N

A

I

V

I

I

A

A

E
|
E

I

I

K
|
K

P

K

R

A

S

S

P

P

S

S

A

K

G

G

F

V

I

L

R

R

-

E

N

H

I

F

E

V

L

P

D

A

E

E

I

I

I

A

K

R

V

S

Y

Y

N

E

E

A

E

G

A

G

I

A

A

A

-

C

I

L

S

S

I

V

L

L

T

T

D

D

E

Q

K

-

F

-

G

-

G

G

S

A

F

D

N

A

L

Y

L

L

K

K

T

E

A

A

K

R

E

A

K

A

S

C

L

A

L

L

P

P

L

V

L

I

C

R

K
|
K

D

D

F

F

I

M

I

I

D

D

E

P

K

Y

Q

Q

I

I

L

V

K

E

A

A

Y

R

L

A

S

I

G

G

A

A

D

D

L

C

I

I

L

L

I

I

A

V

R

S

I

A

V

L

D

D

F

D

E

V

N

L

L

M

R

A

E

E

F

L

Y

A

D

A

T

T

T

A

L

K

S

S

L

V

G

G

M

L

D

D

A

V

I

L

V

V

E
|
E

I

V

F

H

D

D

E

G

E

T

D

E

L

L

K

E

K

R

V

A

E

L

K

K

-

T

L

L

K

D

S

T

S

P

I

L

V

V

G

G

V

I

N
|
N

S

N

R
|
R

N

N

L

L

D

H

T

T

L

F

E

E

I

V

S

S

I

L

E

E

K

T

T

T

K

L

F

D

L

L

N

P

R

E

I

I

D

P

F

R

P

D

C

R

I

L

K

V

I

V

A

T

E
|
E

S
|
S

G

G

I

I

K

L

T

N

R

R

N

A

D

D

I

V

E

E

L

L

L

M

K

E

-

V

N

S

D

E

C

V

D

Y

A

A

F

F

L

L

I

V

G
|
G

E
|
E

T

A

L

F

L

M

K

R

S

A

K

D

N

D

I

P

K

G

E

L

K

E

F

L

K

K

E

R

L

L

active site: E51 (= E43), K53 (= K45), K109 (= K103), E158 (= E152), N180 (= N173), E210 (= E203), S211 (= S204)
binding phosphate ion: R182 (= R175), S211 (= S204), G233 (= G225), E234 (= E226)

3uxdA Designed protein ke59 r1 7/10h with dichlorobenzotriazole (dbt) (see paper)
39% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 3uxdA

query
sites
3uxdA

I

I

A

A

E

V

I

Y

K

K

P

R

R

K

S

S

P

P

S

S

A

G

G

-

F

-

I

-

R

L

N

D

I

V

E

E

L

R

D

D

-

P

-

I

E

E

I

Y

I

A

K

K

V

F

Y

M

N

E

E

R

E

Y

A

A

I

V

A

G

I

L

S

V

I

I

L

L

T

T

D

E

E

E

K

K

F

Y

F

F

G

N

G

G

S

S

F

Y

N

E

L

D

L

L

K

R

T

K

A

I

K

A

E

S

K

S

S

V

L

S

L

I

P

P

L

I

L

L

C

M

K
x
W

D

D

F

F

I

I

I

V

D

K

E

E

K

S

Q

Q

I

I

L

D

K

D

A

A

Y

Y

L

N

S

L

G

G

A

A

D

D

L

T

I

V

L
x
G

L

L

I
|
I

A

V

R

K

I

I

V

L

D

T

F

E

E

R

N

E

L

L

R

E

E

S

F

L

Y

L

D

E

T

Y

T

A

L

R

S

S

L

Y

G

G

M

M

D

E

A

P

I

A

V

I

E
x
V

I

I

F

N

D

D

E

E

D

D

L

L

K

D

K

I

V

A

E

L

K

R

L

I

K

G

S

A

S

R

I

I

V

I

G

I

V

I

N

S

S

S

R

R

N

D

L

L

D

E

T

T

L

L

E

E

I

I

S

N

I

K

E

E

K

N

T

Q

K

R

F

K

L

L

L

I

N

S

R

M

I

I

D

P

F

S

P

N

C

V

I

V

K

K

I

V

A

A

E

A

S

S

G

G

I

I

K

S

T

E

R

R

N

N

D

E

I

I

-

E

E

E

L

L

L

R

K

K

N

L

D

G

C

V

D

N

A

A

F

F

L
x
E

I

I

G

G

E

S

T

S

L

L

L

M

K

R

S

N

K

-

N

-

I

-

K

P

E

E

K

K

F

I

K

K

E

E

L

L

binding 5,7-dichloro-1H-benzotriazole: W109 (≠ K103), G130 (≠ L124), I132 (= I126), V158 (≠ E152), E230 (≠ L223)

1vc4B Crystal structure of indole-3-glycerol phosphate synthase (trpc) from thermus thermophilus at 1.8 a resolution (see paper)
32% identity, 99% coverage: 2:243/245 of query aligns to 10:254/254 of 1vc4B

query
sites
1vc4B

S

G

L

V

L

L

N

G

K

E

I

I

I

A

E

R

S

K

K

R

K

A

E

S

E

E

I

V

K

A

K

P

L

Y

D

P

L

L

S

P

G

E

N

P

R

P

E

S

G

V

E

P

I

S

R

F

K

K

L

E

K

A

I

L

Q

L

R

R

E

P

R

G

V

L

N

S

I

V

I

I

A

A

E
|
E

I

V

K
|
K

P

R

R

Q

S

S

P

P

S

S

A

E

G

G

F

L

I

I

R

R

N

E

I

V

E

D

L

P

D

V

E

E

I

A

K

L

V

A

Y

Y

N

A

E

R

E

G

-

G

A

A

I

R

A

A

I

V

S

S

I

V

L

L

T

T

D

E

E

P

K

H

F

R

F

F

G

G

S

S

F

L

N

L

L

D

L

L

K

K

T

R

A

V

K

R

E

E

K

A

S

V

L

D

L

L

P

P

L

L

C

R

K
|
K

D

D

F

F

I

V

D

D

E

P

K

F

Q

M

I

L

L

E

K

E

A

A

Y

R

L

A

S

F

G

G

A

A

D

S

L

A

I

A

L

L

I

I

A

V

R

A

I

L

V

L

D

G

F

-

E

E

N

L

L

T

R

G

E

A

F

Y

Y

L

D

E

T

E

T

A

L

R

S

R

L

L

G

G

M

L

D

E

A

A

I

L

V

V

E
|
E

I

V

F

H

D

T

E

E

E

R

D

E

L

L

K

E

K

I

V

A

E

L

K

E

L

A

K

G

S

A

S

E

I

V

V

L

G

G

V

I

N
|
N

S

N

R

R

N

D

L

L

D

A

T

T

L

L

E

H

I

I

S

N

I

L

E

E

K

-

T

T

K

A

F

P

L

R

L

L

N

G

R

R

I
x
L

-

A

-

R

-

K

-
x
R

D

G

F

F

P

G

C

G

I

V

K

L

I

V

A

A

E
|
E

S
|
S

G

G

I

Y

K

S

T

R

R

K

N

E

D

E

I

L

E

K

L

A

L

L

K

E

N

G

D

L

C

F

D

D

A

A

F

V

L

L

I

I

G

G

E

T

T

S

L

L

L

M

K

R

S

A

K

P

N

D

I

L

K

E

E

A

K

A

F

L

K

R

E

E

L

L

K

V

G

G

active site: E51 (= E43), K53 (= K45), K112 (= K103), E160 (= E152), N181 (= N173), E214 (= E203), S215 (= S204)
binding glycerol: L201 (≠ I194), R205 (vs. gap)

3t44A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with indole glycerol phosphate (igp) amd anthranilate
32% identity, 85% coverage: 38:245/245 of query aligns to 48:258/259 of 3t44A

query
sites
3t44A

V

I

N

G

I

V

I

I

A

A

E
|
E

I

V

K
|
K

P

R

R

A

S
|
S

P
|
P

S
|
S

A

A

G

G

F

A

I

L

R

A

N

T

I

I

-

A

E

D

L

P

D

A

E

K

I

L

I

A

K

Q

V

A

Y

Y

N

Q

E

D

E

G

-

G

A

A

I

R

A

I

I

V

S

S

I

V

L

V

T

T

D

E

E

Q

K

R

F

R

F
|
F

G

Q

G

G

S

S

F

L

N

D

L

D

L

L

K

D

T

A

A

V

K

R

E

A

K

S

S

V

L

S

L

I

P

P

L

V

L

L

C

R

K
|
K

D

D

F
|
F

I

V

D

Q

E

P

K

Y

Q

Q

I

I

L

H

K

E

A

A

Y

R

L

A

S

H

G

G

A

A

D

D

L

M

I

L

L

L

I

I

A

V

R

A

I

A

V

L

D

E

F

Q

E

S

N

V

L

L

R

V

E

S

F

M

Y

L

D

D

T

R

T

T

L

E

S

S

L

L

G

G

M

M

D

T

A

A

I

L

V

V

E
|
E

I

V

F

H

D

T

E

E

E

Q

D

E

L

A

K

D

K

R

V

A

E

L

K

K

L

A

K

G

S

A

S

K

I

V

V

I

G

G

V

V

N
|
N

S

A

R
|
R

N

D

L
|
L

D

M

T

T

L

L

E

D

I

V

S

D

I

R

E

D

K

C

T

F

K

A

F

R

L

I

L

A

N

P

R

G

I

L

D

P

F

S

P

S

C

V

I

I

K

R

I

I

A

A

E
|
E

S
|
S

G

G

I

V

K

R

T

G

R

T

N

A

D

D

-

L

I

L

E

A

L

Y

L

A

K

G

N

A

D

G

C

A

D

D

A

A

F

V

L
|
L

I
x
V

G
|
G

E
|
E

T

G

L

L

L

V

K

T

S

S

K

G

N

D

I

P

K

R

E

A

K

A

F

V

K

A

E

D

L

L

K

V

G

T

E

A

G

G

active site: E53 (= E43), K55 (= K45), K115 (= K103), E164 (= E152), N185 (= N173), E215 (= E203), S216 (= S204)
binding 2-aminobenzoic acid: S58 (= S48), P59 (= P49), S60 (= S50), F94 (= F82), R187 (= R175), L189 (= L177)
binding indole-3-glycerol phosphate: E53 (= E43), K55 (= K45), F94 (= F82), K115 (= K103), F117 (= F105), E164 (= E152), N185 (= N173), E215 (= E203), S216 (= S204), L236 (= L223), V237 (≠ I224), G238 (= G225), E239 (= E226)

3t55A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with phenoxymethyl benzoic acid (pmba)
32% identity, 85% coverage: 38:245/245 of query aligns to 48:258/258 of 3t55A

query
sites
3t55A

V

I

N

G

I

V

I

I

A

A

E
|
E

I

V

K
|
K

P

R

R

A

S
|
S

P
|
P

S
|
S

A

A

G

G

F

A

I

L

R

A

N

T

I

I

-

A

E

D

L

P

D

A

E

K

I

L

I

A

K

Q

V

A

Y

Y

N

Q

E

D

E

G

-

G

A

A

I

R

A

I

I

V

S

S

I

V

L

V

T

T

D

E

E

Q

K

R

F

R

F
|
F

G

Q

G

G

S

S

F

L

N

D

L

D

L

L

K

D

T

A

A

V

K

R

E

A

K

S

S

V

L

S

L

I

P

P

L

V

L

L

C

R

K
|
K

D
|
D

F
|
F

I

V

D

Q

E

P

K

Y

Q

Q

I

I

L

H

K

E

A

A

Y

R

L

A

S

H

G

G

A

A

D

D

L

M

I

L

L
|
L

L

L

I

I

A

V

R

A

I

A

V

L

D

E

F

Q

E

S

N

V

L

L

R

V

E

S

F

M

Y

L

D

D

T

R

T

T

L

E

S

S

L

L

G

G

M

M

D

T

A

A

I

L

V

V

E
|
E

I

V

F

H

D

T

E

E

E

Q

D

E

L

A

K

D

K

R

V

A

E

L

K

K

L

A

K

G

S

A

S

K

I

V

V

I

G

G

V

V

N
|
N

S

A

R
|
R

N

D

L
|
L

D

M

T

T

L
|
L

E

D

I

V

S

D

I

R

E

D

K

C

T

F

K

A

F

R

L

I

L

A

N

P

R

G

I

L

D

P

F

S

P

S

C

V

I

I

K

R

I

I

A

A

E
|
E

S
|
S

G

G

I

V

K

R

T

G

R

T

N

A

D

D

-

L

I

L

E

A

L

Y

L

A

K

G

N

A

D

G

C

A

D

D

A

A

F

V

L

L

I

V

G

G

E

E

T

G

L

L

L

V

K

T

S

S

K

G

N

D

I

P

K

R

E

A

K

A

F

V

K

A

E

D

L

L

K

V

G

T

E

A

G

G

active site: E53 (= E43), K55 (= K45), K115 (= K103), E164 (= E152), N185 (= N173), E215 (= E203), S216 (= S204)
binding 3-(phenoxymethyl)benzoic acid: S58 (= S48), P59 (= P49), S60 (= S50), F94 (= F82), K115 (= K103), D116 (= D104), F117 (= F105), L136 (= L124), R187 (= R175), L189 (= L177), L192 (= L180)

4ou1A Crystal structure of a computationally designed retro-aldolase covalently bound to folding probe 1 [(6-methoxynaphthalen-2-yl) (oxiran-2-yl)methanol] (see paper)
36% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 4ou1A

query
sites
4ou1A

I

I

A

A

E
|
E

I

Y

K
|
K

P

R

R

K

S
x
D

P
|
P

S

S

A

G

G

-

F

-

I

-

R

L

N

D

I

V

E

E

L

R

D

D

-

P

-

I

E

E

I

Y

I

A

K

K

V

F

Y

M

N

E

E

R

E

Y

A

A

I

V

A

G

I

L

S

F

I

I

L

S

T

T

D

E

E

E

K

K

F

Y

F
|
F

G

N

G

G

S

S

F

Y

N

E

L

T

L

L

K

R

T

K

A

I

K

A

E

S

K

S

S

V

L

S

L

I

P

P

L

I

L

L

C

M

K
x
Y

D

D

F

F

I

I

I

V

D

K

E

E

K

S

Q

Q

I

I

L

D

K

D

A

A

Y

Y

L

N

S

L

G

G

A

A

D

D

L

T

I

V

L

A

L

L

I

I

A

V

R

K

I

I

V

L

D

T

F

E

E

R

N

E

L

L

R

E

E

S

F

L

Y

L

D

E

T

Y

T

A

L

R

S

S

L

Y

G

G

M

M

D

E

A

P

I

L

V

I

E
x
I

I

I

F

N

D

D

E

E

E

N

D

D

L

L

K

D

K

I

V

A

E

L

K

R

L

I

K

G

S

A

S

R

I

F

V

I

G

G

V

I

N
x
A

S

A

R
|
R

N
x
D

L
x
W

D

E

T

T

L
x
G

E

E

I

I

S

N

I

K

E

E

K

N

T

Q

K

R

F

K

L

L

L

I

N

S

R

M

I

I

D

P

F

S

P

N

C

V

I

V

K

K

I

V

A

A

E
x
K

S
x
E

G

G

I

I

K

S

T

E

R

R

N

N

D

E

I

I

-

E

E

E

L

L

L

R

K

K

N

L

D

G

C

V

D

N

A

A

F

F

L

L

I

I

G

G

E

S

T

S

L

L

L

M

K

R

S

N

K

-

N

-

I

-

K

P

E

E

K

K

F

I

K

K

E

E

L

L

active site: E50 (= E43), K52 (= K45), Y109 (≠ K103), I158 (≠ E152), A179 (≠ N173), K209 (≠ E203), E210 (≠ S204)
binding (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol: D55 (≠ S48), P56 (= P49), F88 (= F82), Y109 (≠ K103), R181 (= R175), D182 (≠ N176), W183 (≠ L177), G186 (≠ L180), K209 (≠ E203), E210 (≠ S204)

5k7jA Structure of designed zinc binding protein ze2 bound to zn2+ (see paper)
36% identity, 85% coverage: 34:241/245 of query aligns to 41:238/240 of 5k7jA

query
sites
5k7jA

Q

K

R

R

E

N

R

I

V

T

N

A

I

I

A

A

E
|
E

I

Y

K
|
K

P

R

R

K

S

S

P

P

S

S

A

G

G

-

F

-

I

-

R

L

N

D

I

V

E

E

L

R

D

D

-

P

-

I

E

E

I

Y

I

S

K

K

V

F

Y

M

N

E

E

R

E

Y

A

A

I

V

A

G

I

L

S

S

I

I

L

L

T

T

D

E

E

E

K

K

F

Y

F

F

G

N

G

G

S

S

F

Y

N

E

L

T

L

L

K

R

T

K

A

I

K

A

E

S

K

S

S

V

L

S

L

I

P

P

L

I

L

L

C

M

K
x
A

D

D

F

F

I

I

I

V

D

K

E

E

K

S

Q

Q

I

I

L

D

K

D

A

A

Y

Y

L

N

S

L

G

G

A

A

D

D

L

T

I

V

L

L

I

I

A

V

R

K

I

I

V

L

D

T

F

E

E

R

N

E

L

L

R

E

E

S

F

L

Y

L

D

E

T

Y

T

A

L

R

S

S

L

Y

G

G

M

M

D

E

A

P

I

L

V

I

E
x
G

I

I

F

N

D

D

E

E

E

N

D

D

L

L

K

D

K

I

V

A

E

L

K

R

L

I

K

G

S

A

S

R

I

F

V

I

G

G

V

I

N
x
H

S

S

R
x
H

N

N

L

K

D

-

T

-

L

-

E

-

I

-

S

-

I

-

E

E

K

N

T

Q

K

R

F

K

L

L

L

I

N

S

R

M

I

I

D

P

F

S

P

N

C

V

I

V

K

K

I

V

A

A

E
x
A

S
x
H

G

G

I

I

K

S

T

E

R

R

N

N

D

E

I

I

-

E

E

E

L

L

L

R

K

K

N

L

D

G

C

V

D

N

A

A

F

F

L

L

I

I

G

G

E

S

T

S

L

L

L

M

K

R

S

N

K

-

N

-

I

-

K

P

E

E

K

K

F

I

K

K

E

E

L

F

active site: E50 (= E43), K52 (= K45), A109 (≠ K103), G158 (≠ E152), H179 (≠ N173), A202 (≠ E203), H203 (≠ S204)
binding zinc ion: H179 (≠ N173), H181 (≠ R175), H203 (≠ S204)

3t78A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with 5-fluoroanthranilate
32% identity, 85% coverage: 38:245/245 of query aligns to 48:256/257 of 3t78A

query
sites
3t78A

V

I

N

G

I

V

I

I

A

A

E
|
E

I

V

K
|
K

P

R

R

A

S
|
S

P
|
P

S
|
S

A

A

G

G

F

A

I

L

R

A

N

T

I

I

-

A

E

D

L

P

D

A

E

K

I

L

I

A

K

Q

V

A

Y

Y

N

Q

E

D

E

G

-

G

A

A

I

R

A

I

I

V

S

S

I

V

L

V

T

T

D

E

E

Q

K

R

F

R

F
|
F

G

Q

G

G

S

S

F

L

N

D

L

D

L

L

K

D

T

A

A

V

K

R

E

A

K

S

S

V

L

S

L

I

P

P

L

V

L

L

C

R

K
|
K

D

D

F
|
F

I

V

D

Q

E

P

K

Y

Q

Q

I

I

L

H

K

E

A

A

Y

R

L

A

S

H

G

G

A

A

D

D

L

M

I

L

L

L

I

I

A

V

R

A

I

A

V

L

D

E

F

Q

E

S

N

V

L

L

R

V

E

S

F

M

Y

L

D

D

T

R

T

T

L

E

S

S

L

L

G

G

M

M

D

T

A

A

I

L

V

V

E
|
E

I

V

F

H

D

T

E

E

E

Q

D

E

L

A

K

D

K

R

V

A

E

L

K

K

L

A

K

G

S

A

S

K

I

V

V

I

G

G

V

V

N
|
N

S

A

R
|
R

N

D

L
|
L

D

M

T

T

L

L

E

-

I

-

S

-

I

-

E

D

K

R

T

D

K

C

F

F

L

A

L

R

N

I

R

A

I

P

D

G

F

L

P

P

-

S

C

V

I

I

K

R

I

I

A

A

E
|
E

S
|
S

G

G

I

V

K

R

T

G

R

T

N

A

D

D

-

L

I

L

E

A

L

Y

L

A

K

G

N

A

D

G

C

A

D

D

A

A

F

V

L

L

I

V

G

G

E

E

T

G

L

L

L

V

K

T

S

S

K

G

N

D

I

P

K

R

E

A

K

A

F

V

K

A

E

D

L

L

K

V

G

T

E

A

G

G

active site: E53 (= E43), K55 (= K45), K115 (= K103), E164 (= E152), N185 (= N173), E213 (= E203), S214 (= S204)
binding 2-amino-5-fluorobenzoic acid: S58 (= S48), P59 (= P49), S60 (= S50), F94 (= F82), F117 (= F105), R187 (= R175), L189 (= L177)

3nz1A Crystal structure of kemp elimination catalyst 1a53-2 complexed with transition state analog 5-nitro benzotriazole (see paper)
36% identity, 82% coverage: 40:241/245 of query aligns to 47:245/249 of 3nz1A

query
sites
3nz1A

I

I

A

A

E
x
A

I

Y

K
|
K

P

R

R

K

S

S

P

P

S

S

A

G

G

-

F

-

I

-

R

L

N

D

I

V

E

E

L

R

D

D

-

P

-

I

E

E

I

Y

I

S

K

K

V

F

Y

M

N

E

E

R

E

Y

A

A

I

V

A

G

I

L

S
x
A

I

I

L

A

T

T

D

E

E

E

K

K

F

Y

F

F

G

N

G

G

S

S

F

Y

N

E

L

T

L

L

K

R

T

K

A

I

K

A

E

S

K

S

S

V

L

S

L

I

P

P

L

I

L

L

C

M

K
x
W

D

D

F

F

I

I

I

V

D

K

E

E

K

S

Q

Q

I

I

L

D

K

D

A

A

Y

Y

L

N

S

L

G

G

A

A

D

D

L

T

I

V

L

A

L

L

I

I

A

V

R

K

I

I

V

L

D

T

F

E

E

R

N

E

L

L

R

E

E

S

F

L

Y

L

D

E

T

Y

T

A

L

R

S

S

L

Y

G

G

M

M

D

E

A

P

I

A

V

I

E
x
V

I

I

F

N

D

D

E

E

E

N

D

D

L

L

K

D

K

I

V

A

E

L

K

R

L

I

K

G

S

A

S

R

I

F

V

I

G
x
E

V

I

N
x
A

S

S

R

R

N

D

L

L

D

E

T

T

L

L

E

E

I

I

S

N

I

K

E

E

K

N

T

Q

K

R

F

K

L

L

L

I

N

S

R

M

I

I

D

P

F

S

P

N

C

V

I

V

K

K

I

V

A

A

E
x
W

S
x
Q

G

G

I

I

K

S

T

E

R

R

N

N

D

E

I

I

-

E

E

E

L

L

L

R

K

K

N

L

D

G

C

V

D

N

A

A

F

F

L

G

I

I

G

G

E

S

T

S

L

L

L

M

K

R

S

N

K

-

N

-

I

-

K

P

E

E

K

K

F

I

K

K

E

E

L

F

active site: A50 (≠ E43), K52 (= K45), W109 (≠ K103), V158 (≠ E152), A179 (≠ N173), W209 (≠ E203), Q210 (≠ S204)
binding 5-nitro-1H-benzotriazole: K52 (= K45), A80 (≠ S74), W109 (≠ K103), E177 (≠ G171), W209 (≠ E203), Q210 (≠ S204)

4a2rA Structure of the engineered retro-aldolase ra95.5-5 (see paper)
36% identity, 82% coverage: 40:241/245 of query aligns to 47:245/247 of 4a2rA

query
sites
4a2rA

I

I

A

A

E
x
Y

I

Y

K
x
T

P

R

R

K

S

S

P

P

S

S

A

G

G

-

F

-

I

-

R

L

N

D

I

V

E

E

L

R

D

D

-

P

-

I

E

E

I

Y

I

A

K

K

V

F

Y

M

N

E

E

R

E

Y

A

A

I

V

A

G

I

L

S

S

I

I

L
x
K

T

T

D

E

E

E

K

K

F

Y

F

F

G

N

G

G

S

S

F

Y

N

E

L

M

L

L

K

R

T

K

A

I

K

A

E

S

K

S

S

V

L

S

L

I

P

P

L

I

L

L

C

M

K
x
N

D
|
D

F
|
F

I

I

I

V

D

K

E

E

K

S

Q

Q

I

I

L

D

K

D

A

A

Y

Y

L

N

S

L

G

G

A

A

D

D

L

T

I

V

L

L

I
|
I

A

V

R
x
K

I

I

V

L

D

T

F

E

E

R

N

E

L

L

R

E

E

S

F

L

Y

L

D

E

T

Y

T

A

L

R

S

S

L

Y

G

G

M

M

D

E

A

P

I

L

V

I

E
x
L

I

I

F

N

D

D

E

E

E

N

D

D

L

L

K

D

K

I

V

A

E

L

K

R

L

I

K

G

S

A

S

R

I

F

V

I

G

S

V

I