SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_089300786.1 NCBI__GCF_900188115.1:WP_089300786.1 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)

3t44A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with indole glycerol phosphate (igp) amd anthranilate
68% identity, 96% coverage: 2:260/269 of query aligns to 1:259/259 of 3t44A

query
sites
3t44A

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active site: E53 (= E54), K55 (= K56), K115 (= K116), E164 (= E165), N185 (= N186), E215 (= E216), S216 (= S217)
binding 2-aminobenzoic acid: S58 (= S59), P59 (= P60), S60 (= S61), F94 (= F95), R187 (= R188), L189 (= L190)
binding indole-3-glycerol phosphate: E53 (= E54), K55 (= K56), F94 (= F95), K115 (= K116), F117 (= F118), E164 (= E165), N185 (= N186), E215 (= E216), S216 (= S217), L236 (= L237), V237 (= V238), G238 (= G239), E239 (= E240)

3t55A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with phenoxymethyl benzoic acid (pmba)
69% identity, 96% coverage: 2:259/269 of query aligns to 1:258/258 of 3t55A

query
sites
3t55A

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active site: E53 (= E54), K55 (= K56), K115 (= K116), E164 (= E165), N185 (= N186), E215 (= E216), S216 (= S217)
binding 3-(phenoxymethyl)benzoic acid: S58 (= S59), P59 (= P60), S60 (= S61), F94 (= F95), K115 (= K116), D116 (= D117), F117 (= F118), L136 (= L137), R187 (= R188), L189 (= L190), L192 (= L193)

3t78A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with 5-fluoroanthranilate
68% identity, 96% coverage: 2:260/269 of query aligns to 1:257/257 of 3t78A

query
sites
3t78A

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active site: E53 (= E54), K55 (= K56), K115 (= K116), E164 (= E165), N185 (= N186), E213 (= E216), S214 (= S217)
binding 2-amino-5-fluorobenzoic acid: S58 (= S59), P59 (= P60), S60 (= S61), F94 (= F95), F117 (= F118), R187 (= R188), L189 (= L190)

3t40A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) complex with n-2-carboxyphenyl glycine (cpg)
65% identity, 99% coverage: 2:266/269 of query aligns to 1:251/251 of 3t40A

query
sites
3t40A

S

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A

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active site: E53 (= E54), K55 (= K56), K106 (= K116), E155 (= E165), N176 (= N186), E201 (= E216), S202 (= S217)
binding 2-[(carboxymethyl)amino]benzoic acid: E53 (= E54), K55 (= K56), F85 (= F95), K106 (= K116), D107 (= D117), L127 (= L137), E155 (= E165)

1vc4B Crystal structure of indole-3-glycerol phosphate synthase (trpc) from thermus thermophilus at 1.8 a resolution (see paper)
49% identity, 80% coverage: 43:256/269 of query aligns to 40:253/254 of 1vc4B

query
sites
1vc4B

A

A

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V

V

I

L

G

G

I

I

N
|
N

A

N

R

R

N

D

L

L

H

A

T

T

L

L

E

H

V

I

D

N

R

L

D

E

A

T

-

A

-

P

-

R

F

L

S

G

R

R

L
|
L

A

A

P

R

G

K

L
x
R

P

G

A

F

E

G

V

G

L

V

K

L

I

V

A

A

E
|
E

S
|
S

G

G

V

Y

R

S

G

R

P

K

R

E

D

E

L

L

M

K

T

A

Y

L

A

E

G

G

H

L

G

-

A

F

D

D

A

A

V

V

L

L

V

I

G

G

E

T

G

S

L

L

V

M

T

R

A

A

E

P

D

D

P

L

K

E

G

A

A

A

L

L

V

R

Q

E

L

L

V

V

active site: E51 (= E54), K53 (= K56), K112 (= K116), E160 (= E165), N181 (= N186), E214 (= E216), S215 (= S217)
binding glycerol: L201 (= L203), R205 (≠ L207)

6y88B Igps (indole-3-glycerol phosphate synthase) from pseudomonas aeruginosa in complex with substrate inhibitor rcdrp (see paper)
40% identity, 92% coverage: 2:248/269 of query aligns to 4:255/265 of 6y88B

query
sites
6y88B

S

T

V

V

L

L

D

Q

D

K

I

I

V

L

A

A

G

R

V

K

R

A

Q

E

D

E

L

V

A

A

E

E

R

R

E

R

A

A

A

R

L

V

P

N

F

L

D

A

E

E

L

V

K

E

Q

R

K

L

A

A

A

R

N

S

V

A

A

D

E

A

P

P

R

R

D

G

A

F

M

A

V

N

A

A

L

L

-

L

-

E

-

R

-

A

-

K

-

R

R

K

E

E

P

P

G

A

I

-

G

-

V

V

I

I

A

A

E
|
E

V

I

K
|
K

R

K

N

A

S
|
S

P
|
P

S
|
S

K

K

G

G

E

V

L

L

A

R

A

E

I

H

T

F

D

V

P

P

A

A

A

E

L

I

A

A

A

R

D

S

Y

Y

A

E

D

A

A

G

G

G

A

A

R

A

V

C

I

L

S

S

V

V

L

L

T

T

E

D

Q

V

R

D

R
x
F

F
|
F

G

Q

G

G

S

A

L

D

S

A

D

Y

L

L

A

K

A

E

V

A

R

R

D

A

A

A

V

C

D

A

V

L

P

P

L

V

L

I

R

R

K
|
K

D

D

F

F

I

M

V

I

S

D

P

P

Y

Y

Q

Q

V

I

H

V

E

E

A

A

R

R

L

A

H

I

G

G

A

A

D

D

M

C

V

I

L

L

I

I

V

V

A

S

A

A

L

L

E

D

Q

D

N

V

A

L

L

M

A

A

A

E

L

L

L

A

D

A

R

T

V

A

E

K

S

S

L

V

G

G

M

L

T

D

A

V

L

L

V

V

E
|
E

V

V

H

H

N

D

A

G

E

T

E

E

A

L

D

E

R

R

A

A

L

L

E

K

A

T

-

L

G

D

A

T

K

P

V

L

I

V

G

G

I

I

N
|
N

A

N

R
|
R

N

N

L
|
L

H

H

T

T

L

F

E

E

V

V

D

S

R

L

D

E

A

T

F

T

S

L

R

D

L

L

A

L

P

P

G

E

L

I

P

P

A

R

E

D

V

R

L

L

K

V

I

V

A

T

E
|
E

S
|
S

G

G

V

I

R

L

G

N

P

R

R

A

D

D

L

V

M

E

T

L

Y

M

A

E

G

V

H

S

G

E

A

V

D

Y

A

A

V

F

L
|
L

V
|
V

G
|
G

E
|
E

G

A

L

F

V

M

T

R

A

A

E

D

D

D

P

P

active site: E60 (= E54), K62 (= K56), K122 (= K116), E171 (= E165), N193 (= N186), E223 (= E216), S224 (= S217)
binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E60 (= E54), K62 (= K56), S65 (= S59), P66 (= P60), S67 (= S61), F101 (= F95), K122 (= K116), R195 (= R188), L197 (= L190), S224 (= S217), L244 (= L237), V245 (= V238), G246 (= G239), E247 (= E240)
binding glycerol: S65 (= S59), P66 (= P60), F100 (≠ R94)

6y88G Igps (indole-3-glycerol phosphate synthase) from pseudomonas aeruginosa in complex with substrate inhibitor rcdrp (see paper)
42% identity, 76% coverage: 45:248/269 of query aligns to 44:242/253 of 6y88G

query
sites
6y88G

R

K

E

E

P

P

G

A

I

-

G

-

V

V

I

I

A

A

E
|
E

V

I

K
|
K

R

K

N

A

S

S

P

P

S

S

K

K

G

G

E

V

L

L

A

R

A

E

I

H

T

F

D

V

P

P

A

A

A

E

L

I

A

A

A

R

D

S

Y

Y

A

E

D

A

A

G

G

G

A

A

R

A

V

C

I

L

S

S

V

V

L

L

T

T

E

D

Q

Q

R

-

F

-

G

-

G

G

S

A

L

D

S

A

D

Y

L

L

A

K

A

E

V

A

R

R

D

A

A

A

V

C

D

A

V

L

P

P

L

V

L

I

R

R

K
|
K

D

D

F

F

I

M

V

I

S

D

P

P

Y

Y

Q

Q

V

I

H

V

E

E

A

A

R

R

L

A

H

I

G

G

A

A

D

D

M

C

V

I

L

L

I

I

V

V

A

S

A

A

L

L

E

D

Q

D

N

V

A

L

L

M

A

A

A

E

L

L

L

A

D

A

R

T

V

A

E

K

S

S

L

V

G

G

M

L

T

D

A

V

L

L

V

V

E
|
E

V

V

H

H

N

D

A

G

E

T

E

E

A

L

D

E

R

R

A

A

L

L

E

K

A

T

-

L

G

D

A

T

K

P

V

L

I

V

G

G

I

I

N
|
N

A

N

R
|
R

N

N

L

L

H

H

T

T

L

F

E

E

V

V

D

S

R

L

D

E

A

T

F

T

S

L

R

D

L

L

A

L

P

P

G

E

L

I

P

P

A

R

E

D

V

R

L

L

K

V

I

V

A

T

E
|
E

S
|
S

G

G

V

I

R

L

G

N

P

R

R

A

D

D

L

V

M

E

T

L

Y

M

A

E

G

V

H

S

G

E

A

V

D

Y

A

A

V

F

L

L

V

V

G
|
G

E
|
E

G

A

L

F

V

M

T

R

A

A

E

D

D

D

P

P

active site: E51 (= E54), K53 (= K56), K109 (= K116), E158 (= E165), N180 (= N186), E210 (= E216), S211 (= S217)
binding phosphate ion: R182 (= R188), S211 (= S217), G233 (= G239), E234 (= E240)

1piiA Three-dimensional structure of the bifunctional enzyme phosphoribosylanthranilate isomerase: indoleglycerolphosphate synthase from escherichia coli refined at 2.0 angstroms resolution (see paper)
39% identity, 83% coverage: 43:264/269 of query aligns to 42:260/452 of 1piiA

query
sites
1piiA

A

A

L

L

R

Q

E

G

P

A

G

R

I

T

G

A

V

F

I

I

A

L

E
|
E

V

C

K
|
K

R

K

N

A

S

S

P

P

S

S

K

K

G

G

E

V

L

I

A

R

A

D

I

D

T

F

D

D

P

P

A

A

A

R

L

I

A

A

D

I

Y

Y

A

K

D

H

A

Y

G

-

A

A

R

S

V

A

I

I

S

S

V

V

L

L

T

T

E

D

Q

E

R

K

R

Y

F

F

G

Q

G

G

S

S

L

F

S

N

D

F

L

L

A

P

A

I

V

V

R

S

D

Q

A

I

V

A

D

P

V

Q

P

P

L

I

L

L

R

C

K
|
K

D

D

F

F

I

I

V

I

S

D

P

P

Y

Y

Q

Q

V

I

H

Y

E

L

A

A

R

R

L

Y

H

Y

G

Q

A

A

D

D

M

A

V

C

L

L

I

M

V

L

A

S

A

V

L

L

E

D

Q

D

N

D

A

Q

L

Y

A

R

A

Q

L

L

L

A

D

A

R

V

V

A

E

H

S

S

L

L

G

E

M

M

T

G

A

V

L

L

V

T

E
|
E

V

V

H

S

N

N

A

E

E

E

A

Q

D

E

R

R

A

A

L

I

E

A

A

L

G

G

A

A

K

K

V

V

I

V

G

G

I

I

N
|
N

A

N

R

R

N

D

L

L

H

R

T

D

L

L

E

S

V

I

D

D

R

L

D

N

A

R

F

T

S

R

R

E

L

L

A

A

P

P

G

K

L

L

P

G

A

H

E

N

V

V

L

T

K

V

I

I

A

S

E
|
E

S
|
S

G

G

V

I

R

N

G

-

P

-

R

-

D

-

L

-

M

-

T

T

Y

Y

A

A

-

Q

-

V

-

R

-

E

-

L

G

S

H

H

G

F

A

A

D

N

A

G

V

F

L

L

V
x
I

G
|
G

E
x
S

G

A

L

L

V

M

T

A

A

H

E

D

D

D

P

L

K

H

G

A

A

A

L

-

V

V

Q

R

L

R

V

V

T

L

A

L

G

G

S

E

H

N

P

K

A

V

C
|
C

active site: E53 (= E54), K55 (= K56), K114 (= K116), E163 (= E165), N184 (= N186), E214 (= E216), S215 (= S217), C260 (= C264)
binding phosphate ion: K55 (= K56), S215 (= S217), I235 (≠ V238), G236 (= G239), S237 (≠ E240)

Sites not aligning to the query:

active site: 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)
40% identity, 78% coverage: 43:252/269 of query aligns to 42:249/259 of 1jcmP

query
sites
1jcmP

A

A

L

L

R

Q

E

G

P

A

G

R

I

T

G

A

V

F

I

I

A

L

E
|
E

V

C

K
|
K

R

K

N

A

S
|
S

P
|
P

S
|
S

K

K

G

G

E

V

L

I

A

R

A

D

I

D

T

F

D

D

P

P

A

A

A

R

L

I

A

A

D

I

Y

Y

A

K

D

H

A

Y

G

-

A

A

R

S

V

A

I

I

S

S

V

V

L

L

T

T

E

D

Q

E

R

K

R

Y

F
|
F

G

Q

G

G

S

S

L

F

S

N

D

F

L

L

A

P

A

I

V

V

R

S

D

Q

A

I

V

A

D

P

V

Q

P

P

L

I

L

L

R

C

K
|
K

D

D

F

F

I

I

V

I

S

D

P

P

Y

Y

Q

Q

V

I

H

Y

E

L

A

A

R

R

L

Y

H

Y

G

Q

A

A

D

D

M

A

V

C

L

L

I

M

V

L

A

S

A

V

L

L

E

D

Q

D

N

D

A

Q

L

Y

A

R

A

Q

L

L

L

A

D

A

R

V

V

A

E

H

S

S

L

L

G

E

M

M

T

G

A

V

L

L

V

T

E

E

V

V

H

S

N

N

A

E

E

E

A

Q

D

E

R

R

A

A

L

I

E

A

A

L

G

G

A

A

K

K

V

V

I

V

G

G

I

I

N

N

A

N

R

R

N

D

L
|
L

H

C

T

D

L
|
L

E

S

V

I

D

D

R

L

D

N

A

R

F

T

S

R

R

E

L

L

A

A

P

P

G

K

L

L

P

G

A

H

E

N

V

V

L

T

K

V

I

I

A

S

E

E

S
|
S

G

G

V

I

R

N

G

-

P

-

R

-

D

-

L

-

M

-

T

T

Y

Y

A

A

-

Q

-

V

-
x
R

-

E

-

L

G

S

H
|
H

G

F

A

A

D

N

A

G

V

F

L
|
L

V
x
I

G
|
G

E
x
S

G

A

L

L

V

M

T

A

A

H

E

D

D

D

P

L

K

H

G

A

A

A

L

V

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E53 (= E54), K55 (= K56), S58 (= S59), P59 (= P60), S60 (= S61), F93 (= F95), K114 (= K116), L188 (= L190), L191 (= L193), S215 (= S217), L234 (= L237), I235 (≠ V238), G236 (= G239), S237 (≠ E240)
binding phosphate ion: R224 (vs. gap), H228 (= H231)

Sites not aligning to the query:

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

1lbfA Crystal structure of indole-3-glycerol phosphate syntase (igps)with reduced 1-(o-caboxyphenylamino)-1-deoxyribulose 5-phosphate (rcdrp) (see paper)
38% identity, 72% coverage: 51:243/269 of query aligns to 47:236/247 of 1lbfA

query
sites
1lbfA

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

R

R

N

K

S
|
S

P
|
P

S
|
S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

S

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

S

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F
|
F

G

N

G

G

S

S

L

Y

S

E

D

T

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
|
K

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

L

I

I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

L

V

I

E
|
E

V

I

H

N

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G

G

I

I

N
|
N

A

S

R
|
R

N

D

L
|
L

H

E

T

T

L
|
L

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A

A

E
|
E

S
|
S

G
|
G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L
|
L

V

I

G
|
G

E
x
S

G

S

L

L

V

M

active site: E50 (= E54), K52 (= K56), K109 (= K116), E158 (= E165), N179 (= N186), E209 (= E216), S210 (= S217)
binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E50 (= E54), K52 (= K56), S55 (= S59), P56 (= P60), S57 (= S61), F88 (= F95), K109 (= K116), R181 (= R188), L183 (= L190), L186 (= L193), S210 (= S217), G211 (= G218), L230 (= L237), G232 (= G239), S233 (≠ E240)

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)
38% identity, 72% coverage: 51:243/269 of query aligns to 47:236/247 of 1jukA

query
sites
1jukA

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

R

R

N

K

S

S

P

P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

S

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

S

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F

F

G

N

G

G

S

S

L

Y

S

E

D

T

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
|
K

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

L

I

I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

L

V

I

E
|
E

V

I

H

N

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G

G

I

I

N
|
N

A

S

R

R

N

D

L

L

H

E

T

T

L

L

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A

A

E
|
E

S
|
S

G

G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L

L

V

I

G
|
G

E
x
S

G

S

L

L

V

M

active site: E50 (= E54), K52 (= K56), K109 (= K116), E158 (= E165), N179 (= N186), E209 (= E216), S210 (= S217)
binding sulfate ion: K52 (= K56), G232 (= G239), S233 (≠ E240)

1igsA Indole-3-glycerolphosphate synthase from sulfolobus solfataricus at 2.0 a resolution (see paper)
38% identity, 72% coverage: 51:243/269 of query aligns to 47:236/247 of 1igsA

query
sites
1igsA

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

R

R

N

K

S

S

P

P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

S

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

S

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F

F

G

N

G

G

S

S

L

Y

S

E

D

T

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
|
K

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

L

I

I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

L

V

I

E
|
E

V

I

H

N

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G

G

I

I

N
|
N

A

S

R

R

N

D

L

L

H

E

T

T

L

L

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A

A

E
|
E

S
|
S

G

G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L

L

V

I

G
|
G

E
x
S

G

S

L

L

V

M

active site: E50 (= E54), K52 (= K56), K109 (= K116), E158 (= E165), N179 (= N186), E209 (= E216), S210 (= S217)
binding phosphate ion: K52 (= K56), S210 (= S217), G232 (= G239), S233 (≠ E240)

1a53A Complex of indole-3-glycerolphosphate synthase from sulfolobus solfataricus with indole-3-glycerolphosphate at 2.0 a resolution (see paper)
38% identity, 72% coverage: 51:243/269 of query aligns to 47:236/247 of 1a53A

query
sites
1a53A

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

R

R

N

K

S

S

P

P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

S

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

S

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F
|
F

G

N

G

G

S

S

L

Y

S

E

D

T

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
|
K

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

L

I

I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

L

V

I

E
|
E

V

I

H

N

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G

G

I

I

N
|
N

A

S

R

R

N

D

L

L

H

E

T

T

L

L

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A

A

E
|
E

S
|
S

G
|
G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L

L

V

I

G
|
G

E
x
S

G

S

L

L

V

M

active site: E50 (= E54), K52 (= K56), K109 (= K116), E158 (= E165), N179 (= N186), E209 (= E216), S210 (= S217)
binding indole-3-glycerol phosphate: E50 (= E54), K52 (= K56), F88 (= F95), K109 (= K116), E158 (= E165), N179 (= N186), E209 (= E216), S210 (= S217), G211 (= G218), G232 (= G239), S233 (≠ E240)

7etxA Crystal structure of bifunctional indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase (trpc) from corynebacterium glutamicum (see paper)
37% identity, 98% coverage: 2:264/269 of query aligns to 5:263/472 of 7etxA

query
sites
7etxA

S

T

V

V

L

L

D

E

D

S

I

I

V

V

A

E

G

G

V

R

R

R

Q

G

D

H

L

L

A

E

E

E

R

I

E

R

A

A

A

R

L

I

P

A

F

H

D

V

E

D

L

V

K

D

Q

A

K

L

A

P

A

K

N

S

V
x
T

A

R

E

S

P

L

R

F

D

D

A

S

M

L

V

N

A

Q

L

G

R

R

E

-

P

G

G

G

I

A

G

R

V

F

I

I

A

M

E

E

V

C

K

K

R

S

N

A

S

S

P

P

S

S

K

L

G

G

E

M

L

I

A

R

A

E

I

H

T

Y

D

Q

P

P

A

G

A

E

L

I

A

A

A

R

D

V

Y

Y

A

S

D

R

A

Y

G

-

A

A

R

S

V

G

I

I

S

S

V

V

L

L

T

C

E

E

Q

P

R

D

R

R

F

F

G

G

S

D

L

Y

S

D

D

H

L

L

A

A

A

T

V

V

R

A

D

A

A

T

V

S

D

H

V

L

P

P

L

V

L

L

R

C

K

K

D

D

F

F

I

I

V

I

S

D

P

P

Y

V

Q

Q

V

V

H

H

E

A

A

A

R
|
R

L

Y

H

F

G

G

A

A

D
|
D

M

A

V

I

L

L

I

M

V

L

A

S

A

V

L

L

E

D

Q

D

N

E

A

E

L

Y

A

A

L

L

L

A

D

A

R

E

V

A

E

A

S

R

L

F

G

D

M

L

T

D

A

I

L

L

V

T

E

E

V

V

H

I

N

D

A

E

E

E

A

V

D

A

R

R

A

A

L

I

E

K

A

L

G

G

A

A

K

K

V

I

I

F

G

G

I

V

N

N

A

H

R

R

N

N

L

L

H

H

T

D

L

L

E

S

V

I

D

D

R

L

D

D

A

R

F

S

S

R

R

R

L

L

A

S

P

K

G

L

L

I

P

P

A

A

E

D

V

A

L

V

K

L

I

V

A

S

E

E

S

S

G

G

V

V

R

R

G

D

P

T

R

E

D

T

L

V

M

R

T

Q

Y

L

A

G

G

G

H

H

G

-

A

S

D

N

A

A

V

F

L

L

V

V

G

G

E

S

G

Q

L

L

V

T

T

S

A

Q

E

E

D

N

P

V

K

D

G

L

A

A

L

A

V

R

Q

E

L

L

V

V

T

Y

A

-

G

G

S

P

H

N

P

K

A

V

C

C

binding glycerol: T37 (≠ V34), R130 (= R129), D135 (= D134)

Sites not aligning to the query:

binding glycerol: 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)
37% identity, 98% coverage: 2:264/269 of query aligns to 3:261/470 of 7etyA

query
sites
7etyA

S

T

V

V

L

L

D

E

D

S

I
|
I

V

V

A

E

G

G

V

R

R

R

Q

G

D

H

L

L

A

E

E

E

R

I

E

R

A

A

A

R

L

I

P

A

F

H

D

V

E

D

L

V

K

D

Q

A

K

L

A

P

A

K

N

S

V
x
T

A

R

E

S

P

L

R

F

D

D

A

S

M

L

V

N

A

Q

L

G

R

R

E

-

P

G

G

G

I

A

G

R

V

F

I

I

A

M

E
|
E

V

C

K
|
K

R

S

N

A

S
|
S

P
|
P

S
|
S

K

L

G

G

E
x
M

L

I

A

R

A

E

I

H

T

Y

D

Q

P

P

A

G

A

E

L

I

A

A

A

R

D

V

Y

Y

A

S

D

R

A

Y

G

-

A

A

R

S

V

G

I

I

S

S

V

V

L

L

T

C

E

E

Q
x
P

R
x
D

R
|
R

F
|
F

G
|
G

G

G

S

D

L

Y

S

D

D

H

L

L

A

A

A

T

V

V

R

A

D

A

A

T

V

S

D

H

V

L

P

P

L

V

L

L

R

C

K
|
K

D

D

F

F

I

I

V

I

S

D

P

P

Y

V

Q

Q

V

V

H

H

E

A

A

A

R
|
R

L

Y

H

F

G

G

A

A

D

D

M

A

V

I

L

L

I

M

V

L

A

S

A

V

L

L

E

D

Q

D

N

E

A

E

L

Y

A

A

L

L

L

A

D

A

R

E

V

A

E

A

S

R

L

F

G

D

M

L

T

D

A

I

L

L

V

T

E

E

V

V

H

I

N

D

A

E

E

E

A

V

D

A

R

R

A

A

L

I

E

K

A

L

G

G

A

A

K

K

V

I

I

F

G

G

I

V

N

N

A

H

R

R

N

N

L
|
L

H

H

T

D

L

L

E

S

V

I

D

D

R

L

D

D

A

R

F

S

S

R

R

R

L

L

A

S

P

K

G

L

L

I

P

P

A

A

E

D

V

A

L

V

K

L

I

V

A

S

E

E

S
|
S

G

G

V

V

R
|
R

G

D

P

T

R

E

D

T

L

V

M

R

T

Q

Y

L

A

G

G

G

H

H

G

-

A

S

D

N

A

A

V

F

L

L

V
|
V

G
|
G

E
x
S

G

Q

L

L

V

T

T

S

A

Q

E

E

D

N

P

V

K

D

G

L

A

A

L

A

V

R

Q

E

L

L

V

V

T

Y

A

-

G

G

S

P

H

N

P

K

A

V

C
|
C

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: I8 (= I7), E54 (= E54), K56 (= K56), S59 (= S59), P60 (= P60), S61 (= S61), F94 (= F95), K115 (= K116), L189 (= L190), S216 (= S217), R219 (= R220), V236 (= V238), G237 (= G239), S238 (≠ E240), C261 (= C264)
binding glycerol: T35 (≠ V34), M64 (≠ E64), P91 (≠ Q92), D92 (≠ R93), R93 (= R94), G95 (= G96), R128 (= R129)

Sites not aligning to the query:

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

4iwwA Computational design of an unnatural amino acid metalloprotein with atomic level accuracy (see paper)
36% identity, 72% coverage: 51:243/269 of query aligns to 47:236/247 of 4iwwA

query
sites
4iwwA

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

R

R

N

K

S

S

P

P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

A

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

S

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F

F

G

N

G

G

S

S

L

Y

S

E

D

T

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
x
M

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

L

I
x
A

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

L

V
x
I

E
|
E

V

I

H

T

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G

G

I
|
I

N

S

A

S

R

Q

N

D

L
x
D

H

E

T

T

L

L

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A
|
A

E
x
D

S

S

G

G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L

L

V

I

G

G

E

S

G

S

L

L

V

M

active site: E50 (= E54), K52 (= K56), M109 (≠ K116), I157 (≠ V164), I178 (= I185), A208 (= A215), D209 (≠ E216)
binding cobalt (ii) ion: A132 (≠ I139), E158 (= E165), D183 (≠ L190)

3uxdA Designed protein ke59 r1 7/10h with dichlorobenzotriazole (dbt) (see paper)
35% identity, 72% coverage: 50:243/269 of query aligns to 46:236/247 of 3uxdA

query
sites
3uxdA

G

A

V

I

I

I

A

A

E

V

V

Y

K

K

R

R

N

K

S

S

P

P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

A

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

V

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F

F

G

N

G

G

S

S

L

Y

S

E

D

D

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
x
W

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L
x
G

L

L

I
|
I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

A

V

I

E
x
V

V

I

H

N

N

D

A

E

E

E

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

I

I

I

G

I

I

I

N

S

A

S

R

R

N

D

L

L

H

E

T

T

L

L

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A

A

E

A

S

S

G

G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L
x
E

V

I

G

G

E

S

G

S

L

L

V

M

binding 5,7-dichloro-1H-benzotriazole: W109 (≠ K116), G130 (≠ L137), I132 (= I139), V158 (≠ E165), E230 (≠ L237)

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)
32% identity, 76% coverage: 51:254/269 of query aligns to 47:247/247 of 4ou1A

query
sites
4ou1A

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

R

R

N

K

S
x
D

P
|
P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

A

A

K

D

-

Y

F

A

M

D

E

A

R

G

Y

A

A

R

V

V

G

I

L

S

F

V

I

L

S

T

T

E

E

Q

E

R

K

R

Y

F
|
F

G

N

G

G

S

S

L

Y

S

E

D

T

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

I

P

P

L

I

L

L

R

M

K
x
Y

D

D

F

F

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

A

L

L

I

I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

Y

G

G

M

M

T

E

A

P

L

L

V

I

E
x
I

V

I

H

N

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G

G

I

I

N
x
A

A

A

R
|
R

N
x
D

L
x
W

H

E

T

T

L
x
G

E

E

V

I

D

N

R

K

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L

V

K

K

I

V

A

A

E
x
K

S
x
E

G

G

V

I

R

S

G

E

P

R

R

N

D

E

L

I

M

E

T

E

Y

L

A

R

G

K

H

L

G

G

A

V

D

N

A

A

V

F

L

L

V

I

G

G

E

S

G

S

L

L

V

M

T

R

A

N

E

P

D

E

P

K

K

I

G

K

A

E

L

L

V

I

Q

E

active site: E50 (= E54), K52 (= K56), Y109 (≠ K116), I158 (≠ E165), A179 (≠ N186), K209 (≠ E216), E210 (≠ S217)
binding (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol: D55 (≠ S59), P56 (= P60), F88 (= F95), Y109 (≠ K116), R181 (= R188), D182 (≠ N189), W183 (≠ L190), G186 (≠ L193), K209 (≠ E216), E210 (≠ S217)

3uzjA Designed protein ke59 r13 3/11h with benzotriazole (see paper)
32% identity, 76% coverage: 51:254/269 of query aligns to 47:247/247 of 3uzjA

query
sites
3uzjA

V

I

I

M

A

A

E

V

V

Y

K

K

R

R

N

K

S

S

P

P

S

S

K

G

G

-

E

-

L

L

A

D

A

V

I

E

T

R

D

D

P

P

A

I

A

E

L

Y

A

A

A

K

D

-

Y

F

A

M

D

E

A

R

G

G

A

V

R

V

V

G

I

L

S

A

V

I

L

L

T

T

E

E

Q

E

R

K

R

Y

F

F

G

N

G

G

S

S

L

Y

S

E

D

D

L

L

A

R

A

K

V

I

R

A

D

S

A

S

V

V

D

S

V

V

P

P

L

I

L

L

R

M

K
x
W

D

D

F

I

I

I

V

V

S

K

P

E

Y

S

Q

Q

V

I

H

D

E

D

A

A

R

Y

L

N

H

L

G

G

A

A

D

D

M

T

V

V

L

G

L

L

I
|
I

V

V

A

K

A

I

L

L

E

T

Q

E

N

R

A

E

L

L

A

E

A

S

L

L

D

E

R

Y

V

A

E

R

S

S

L

L

G

G

M

M

T

E

A

P

L

A

V

I

E
x
V

V

I

H

H

N

D

A

E

E

N

E

D

A

L

D

D

R

I

A

A

L

L

E

R

A

I

G

G

A

A

K

R

V

F

I

I

G
x
I

I

I

N

T

A

S

R

H

N

D

L

L

H

E

T

T

L

L

E

E

V

I

D

N

R

N

D

E

A

N

F

Q

S

R

R

K

L

L

A

I

P

S

G

M

L

I

P

P

A

S

E

N

V

V

L
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