SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011022932.1 NCBI__GCF_000007345.1:WP_011022932.1 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)

1vc4B Crystal structure of indole-3-glycerol phosphate synthase (trpc) from thermus thermophilus at 1.8 a resolution (see paper)
44% identity, 79% coverage: 50:261/268 of query aligns to 46:253/254 of 1vc4B

query
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1vc4B

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active site: E51 (= E55), K53 (= K57), K112 (= K118), E160 (= E163), N181 (= N184), E214 (= E221), S215 (= S222)
binding glycerol: L201 (= L204), R205 (≠ H212)

6y88B Igps (indole-3-glycerol phosphate synthase) from pseudomonas aeruginosa in complex with substrate inhibitor rcdrp (see paper)
42% identity, 77% coverage: 45:251/268 of query aligns to 49:253/265 of 6y88B

query
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6y88B

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active site: E60 (= E55), K62 (= K57), K122 (= K118), E171 (= E163), N193 (= N184), E223 (= E221), S224 (= S222)
binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E60 (= E55), K62 (= K57), S65 (= S60), P66 (= P61), S67 (≠ G62), F101 (= F97), K122 (= K118), R195 (= R186), L197 (≠ F188), S224 (= S222), L244 (= L242), V245 (≠ I243), G246 (= G244), E247 (≠ S245)
binding glycerol: S65 (= S60), P66 (= P61), F100 (≠ V96)

3t55A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with phenoxymethyl benzoic acid (pmba)
40% identity, 78% coverage: 41:250/268 of query aligns to 40:244/258 of 3t55A

query
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3t55A

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active site: E53 (= E55), K55 (= K57), K115 (= K118), E164 (= E163), N185 (= N184), E215 (= E221), S216 (= S222)
binding 3-(phenoxymethyl)benzoic acid: S58 (= S60), P59 (= P61), S60 (vs. gap), F94 (= F97), K115 (= K118), D116 (= D119), F117 (= F120), L136 (= L136), R187 (= R186), L189 (≠ F188), L192 (= L191)

3t44A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with indole glycerol phosphate (igp) amd anthranilate
40% identity, 78% coverage: 41:250/268 of query aligns to 40:244/259 of 3t44A

query
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3t44A

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active site: E53 (= E55), K55 (= K57), K115 (= K118), E164 (= E163), N185 (= N184), E215 (= E221), S216 (= S222)
binding 2-aminobenzoic acid: S58 (= S60), P59 (= P61), S60 (vs. gap), F94 (= F97), R187 (= R186), L189 (≠ F188)
binding indole-3-glycerol phosphate: E53 (= E55), K55 (= K57), F94 (= F97), K115 (= K118), F117 (= F120), E164 (= E163), N185 (= N184), E215 (= E221), S216 (= S222), L236 (= L242), V237 (≠ I243), G238 (= G244), E239 (≠ S245)

1lbfA Crystal structure of indole-3-glycerol phosphate syntase (igps)with reduced 1-(o-caboxyphenylamino)-1-deoxyribulose 5-phosphate (rcdrp) (see paper)
33% identity, 89% coverage: 23:261/268 of query aligns to 30:246/247 of 1lbfA

query
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1lbfA

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active site: E50 (= E55), K52 (= K57), K109 (= K118), E158 (= E163), N179 (= N184), E209 (= E221), S210 (= S222)
binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E50 (= E55), K52 (= K57), S55 (= S60), P56 (= P61), S57 (≠ G62), F88 (= F97), K109 (= K118), R181 (= R186), L183 (≠ F188), L186 (= L191), S210 (= S222), G211 (= G223), L230 (= L242), G232 (= G244), S233 (= S245)

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)
33% identity, 89% coverage: 23:261/268 of query aligns to 30:246/247 of 1jukA

query
sites
1jukA

I

I

H

S

T

L

E

N

E

E

T

R

Q

I

P

L

Q

E

F

F

Q

N

K

K

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N

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A

A

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A

-

A

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R

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-

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M

-

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-

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I

I

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A

A

E
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E

V

Y

K
|
K

P

R

A

K

S

S

P

P

G

S

K

G

S

L

F

D

R

V

E

E

I

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P

P

A

I

E

E

A

Y

A

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E

K

L

F

A

M

W

-

E

-

M

-

E

-

E

E

A

R

G

Y

A

A

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A

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I

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T

E

E

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K

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-

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-

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E

-

R

E

E

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E

A

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L

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E

L

Y

A

A

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Y

G

G

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M

E

E

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P

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|
E

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N

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M

I

I

R

-

E

-

Y

-

D

-

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D

-

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G

P

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E

S
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S

G

G

M

I

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S

S

E

P

R

A

N

D

E

V

I

R

E

R

E

V

L

I

R

E

K

A

L

G

G

A

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D

N

A

A

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F

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I

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G

S
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S

A

S

L

L

M

M

E

R

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N

D

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S

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-

F

-

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F

V

I

active site: E50 (= E55), K52 (= K57), K109 (= K118), E158 (= E163), N179 (= N184), E209 (= E221), S210 (= S222)
binding sulfate ion: K52 (= K57), G232 (= G244), S233 (= S245)

1igsA Indole-3-glycerolphosphate synthase from sulfolobus solfataricus at 2.0 a resolution (see paper)
33% identity, 89% coverage: 23:261/268 of query aligns to 30:246/247 of 1igsA

query
sites
1igsA

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A

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-

A

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A

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G

-

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M

-

P

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E
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E

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Y

K
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K

P

R

A

K

S

S

P

P

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S

K

G

S

L

F

D

R

V

E

E

I

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D

P

P

A

I

E

E

A

Y

A

S

E

K

L

F

A

M

W

-

E

-

M

-

E

-

E

E

A

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Y

A

A

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A

G

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E

P

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K

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K

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Q

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E

D

E

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A

-

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-

N

-

L

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A

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T

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I

A

V

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G

T

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E

-

R

E

E

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E

A

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F

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D

E

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A

A

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Y

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G

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M

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E

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P

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|
E

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S

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I

R

-

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Y

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E

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S

G

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I

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P

R

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N

D

E

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I

R

E

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L

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K

A

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A

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S

A

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L

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M

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S

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I

active site: E50 (= E55), K52 (= K57), K109 (= K118), E158 (= E163), N179 (= N184), E209 (= E221), S210 (= S222)
binding phosphate ion: K52 (= K57), S210 (= S222), G232 (= G244), S233 (= S245)

1a53A Complex of indole-3-glycerolphosphate synthase from sulfolobus solfataricus with indole-3-glycerolphosphate at 2.0 a resolution (see paper)
33% identity, 89% coverage: 23:261/268 of query aligns to 30:246/247 of 1a53A

query
sites
1a53A

I

I

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A

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E

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K

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A

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M

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A

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-

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R

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A

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E

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S

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A

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D

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I

R

E

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E

K

A

L

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G

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A

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I

active site: E50 (= E55), K52 (= K57), K109 (= K118), E158 (= E163), N179 (= N184), E209 (= E221), S210 (= S222)
binding indole-3-glycerol phosphate: E50 (= E55), K52 (= K57), F88 (= F97), K109 (= K118), E158 (= E163), N179 (= N184), E209 (= E221), S210 (= S222), G211 (= G223), G232 (= G244), S233 (= S245)

3t78A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) in complex with 5-fluoroanthranilate
40% identity, 78% coverage: 41:250/268 of query aligns to 40:242/257 of 3t78A

query
sites
3t78A

V

M

A

A

A

A

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L

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E

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K

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S

P
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P

-
x
S

G

A

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P

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A

A

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F

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A

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E

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A

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I

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G

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N
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R

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x
L

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T

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-

A

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S

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S

active site: E53 (= E55), K55 (= K57), K115 (= K118), E164 (= E163), N185 (= N184), E213 (= E221), S214 (= S222)
binding 2-amino-5-fluorobenzoic acid: S58 (= S60), P59 (= P61), S60 (vs. gap), F94 (= F97), F117 (= F120), R187 (= R186), L189 (≠ F188)

6y88G Igps (indole-3-glycerol phosphate synthase) from pseudomonas aeruginosa in complex with substrate inhibitor rcdrp (see paper)
42% identity, 77% coverage: 45:251/268 of query aligns to 40:240/253 of 6y88G

query
sites
6y88G

R

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P

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I

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K
|
K

D

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F

F

I

M

I

I

D

D

R

P

R

Y

Q

Q

L

I

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V

E

E

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A

-

R

-

A

-

I

G

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A

D

D

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C

I

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L

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I

I

A

V

G

S

I

A

L

L

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D

P

D

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V

L

L

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M

A

A

-

E

F

L

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A

D

A

L

T

A

A

L

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E

S

K

V

G

G

F

L

E

D

P

V

L

L

V

V

E
|
E

V

V

H

H

N

D

S

G

E

T

E

E

L

L

E

E

L

R

A

A

L

L

E

K

T

T

-

L

D

D

T

T

K

P

L

L

I

V

G

G

I

I

N
|
N

N

N

R
|
R

N

N

F

L

E

H

T

T

L

F

K

E

I

V

D

S

L

L

A

E

T

T

T

T

E

L

A

D

L

L

A

L

P

P

L

E

I

I

R

P

E

R

Y

-

D

-

L

-

D

-

H

-

G

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T

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S

D

H

R

I

L

I

V

I

V

S

T

E
|
E

S
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S

G

G

M

I

N

L

S

N

P

R

A

A

D

D

V

V

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E

R

L

V

M

I

E

E

V

A

S

G

E

A

V

D

Y

A

A

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F

L

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V

G
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G

S
x
E

A

A

L

F

M

M

E

R

S

A

D

D

active site: E51 (= E55), K53 (= K57), K109 (= K118), E158 (= E163), N180 (= N184), E210 (= E221), S211 (= S222)
binding phosphate ion: R182 (= R186), S211 (= S222), G233 (= G244), E234 (≠ S245)

3t40A Crystal structure of mycobacterium tuberculosis indole glycerol phosphate synthase (igps) complex with n-2-carboxyphenyl glycine (cpg)
38% identity, 78% coverage: 41:250/268 of query aligns to 40:230/251 of 3t40A

query
sites
3t40A

V

M

A

A

A

A

V

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R

A

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R

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M

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A

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|
E

V

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K
|
K

P

-

A

-

S

-

P

-

G

-

K

-

S

-

F

-

R

R

E

T

I

I

P

-

P

-

A

A

E

D

A

P

A

A

E

K

L

L

A

A

W

Q

E

A

M

Y

E

Q

E

D

A

G

G

G

A

A

V

R

A

I

I

V

S

S

V

V

L

V

T

T

E

E

P

Q

G

R

V

R

F
|
F

R

Q

G

G

S

S

L

L

E

D

N

D

L

L

K

D

Q

A

V

V

R

R

K

A

T

S

V

V

C

S

L

I

P

P

V

V

L

L

R

R

K
|
K

D
|
D

F

F

I

V

I

V

D

Q

R

P

R

Y

Q

Q

L

I

E

H

E

E

T

A

-

R

-

A

-

H

G

G

S

A

D

D

L

M

I

L

L
|
L

L

L

I

I

A

V

G

A

I

A

L

L

G

E

P

Q

E

S

-

V

L

L

D

V

A

S

F

M

V

L

D

D

L

R

A

T

L

E

E

S

K

L

G

G

F

M

E

T

P

A

L

L

V

V

E
|
E

V

V

H

H

N

T

S

E

E

Q

E

E

L

A

E

D

L

R

A

A

L

L

E

K

T

A

D

G

T

A

K

K

L

V

I

I

G

G

I

V

N
|
N

N

A

R

R

N

D

F

-

E

-

T

-

L

-

K

-

I

V

D

D

L

R

A

D

T

C

T

F

E

A

A

R

L

I

A

A

P

P

L

G

I

L

R

P

E

-

Y

-

D

-

L

-

D

-

H

-

G

-

T

S

S

S

H

V

I

I

I

R

I

I

S

A

E
|
E

S
|
S

G

G

M

V

N

R

S

G

P

T

A

A

D

D

V

L

R

L

R

A

V

Y

I

A

E

G

A

A

G

G

A

A

D

D

A

A

V

V

L

L

I

V

G

G

S

E

A

G

L

L

M

V

E

T

S

S

active site: E53 (= E55), K55 (= K57), K106 (= K118), E155 (= E163), N176 (= N184), E201 (= E221), S202 (= S222)
binding 2-[(carboxymethyl)amino]benzoic acid: E53 (= E55), K55 (= K57), F85 (= F97), K106 (= K118), D107 (= D119), L127 (= L136), E155 (= E163)

4iwwA Computational design of an unnatural amino acid metalloprotein with atomic level accuracy (see paper)
31% identity, 86% coverage: 31:261/268 of query aligns to 38:246/247 of 4iwwA

query
sites
4iwwA

Q

E

F

F

Q

N

K

K

R

R

D

N

F

I

I

T

A

A

A

-

V

-

A

-

A

-

V

-

R

-

A

-

D

-

G

-

R

-

M

-

P

-

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

P

R

A

K

S

S

P

P

G

S

K

G

S

L

F

D

R

V

E

E

I

R

P

D

P

P

A

I

E

E

A

Y

A

A

E

K

L

F

A

M

W

-

E

-

M

-

E

-

E

E

A

R

G

Y

A

A

V

V

A

G

I

L

S

S

V

I

L

L

T

T

E

E

P

E

G

K

V

Y

F

F

R

N

G

G

S

S

L

Y

E

E

N

T

L

L

K

R

Q

K

V

I

R

A

K

S

T

S

V

V

C

S

L

I

P

P

V

I

L

L

R

M

K
x
M

D

D

F

F

I

I

I

V

D

K

R

E

R

S

Q

Q

L

I

E

D

E

D

T

A

-

Y

-

N

-

L

G

G

S

A

D

D

L

T

I

V

L

L

L

L

I
x
A

A

V

G

K

I

I

L

L

G

T

P

E

-

R

E

E

L

L

D

E

A

S

F

L

V

L

D

E

L

Y

A

A

L

R

E

S

K

Y

G

G

F

M

E

E

P

P

L

L

V
x
I

E
|
E

V

I

H

T

N

D

S

E

E

N

E

D

L

L

E

D

L

I

A

A

L

L

E

R

T

I

D

G

T

A

K

R

L

F

I

I

G

G

I
|
I

N

S

N

S

R

Q

N

D

F
x
D

E

E

T

T

L

L

K

E

I

I

D

N

L

K

A

E

T

N

T

Q

E

R

A

K

L

L

A

I

P

S

L

M

I

I

R

-

E

-

Y

-

D

-

L

-

D

-

H

-

G

P

T

S

S

N

H

V

I

V

I

K

I

V

S
x
A

E
x
D

S

S

G

G

M

I

N

S

S

E

P

R

A

N

D

E

V

I

R

E

R

E

V

L

I

R

E

K

A

L

G

G

A

V

D

N

A

A

V

F

L

L

I

I

G

G

S

S

A

S

L

L

M

M

E

R

S

N

D

P

S

-

V

-

F

-

E

E

K

K

T

I

K

K

E

E

F

L

V

I

active site: E50 (= E55), K52 (= K57), M109 (≠ K118), I157 (≠ V162), I178 (= I183), A208 (≠ S220), D209 (≠ E221)
binding cobalt (ii) ion: A132 (≠ I138), E158 (= E163), D183 (≠ F188)

1jcmP Trpc stability mutant containing an engineered disulphide bridge and in complex with a cdrp-related substrate (see paper)
38% identity, 85% coverage: 27:253/268 of query aligns to 31:245/259 of 1jcmP

query
sites
1jcmP

E

E

T

V

Q

Q

P

P

Q

S

F

-

Q

-

K

T

R

R

D

H

F

F

I

Y

A

D

A

A

V

L

A

Q

A

G

V

-

R

-

A

-

D

-

G

A

R

R

M

T

P

A

V

F

I

I

A

L

E
|
E

V

C

K
|
K

P

K

A

A

S
|
S

P
|
P

G
x
S

K

K

S

G

F

V

-

I

-

R

R

D

E

D

I

F

P

D

P

P

A

A

E

R

A

I

A

A

E

A

L

I

A

Y

W

K

E

H

M

Y

E

-

E

-

A

-

G

-

A

A

V

S

A

A

I

I

S

S

V

V

L

L

T

T

E

D

P

E

G

K

V

Y

F
|
F

R

Q

G

G

S

S

L

F

E

N

N

F

L

L

K

P

Q

I

V

V

R

S

K

Q

T

I

V

A

C

P

L

Q

P

P

V

I

L

L

R

C

K
|
K

D

D

F

F

I

I

I

I

D

D

R

P

R

Y

Q

Q

L

I

-

Y

-

L

-

A

E

R

E

Y

T

Y

G

Q

S

A

D

D

L

A

I

C

L

L

L

L

I

M

A

L

G

S

I

V

L

L

G

D

P

D

E

-

L

-

D

D

A

Q

F

Y

V

R

D

Q

L

L

A

A

-

A

-

V

-

A

-

H

-

S

L

L

E

E

K

M

G

G

F

V

E

-

P

-

L

L

V

T

E

E

V

V

H

S

N

N

S

E

E

E

E

E

L

Q

E

E

L

R

A

A

L

I

E

A

T

L

D

G

T

A

K

K

L

V

I

V

G

G

I

I

N

N

N

N

R

R

N

D

F
x
L

E

C

T

D

L
|
L

K

S

I

I

D

D

L

L

A

N

T

R

T

T

E

R

A

E

L

L

A

A

P

P

L

-

I

-

R

-

E

-

Y

-

D

K

L

L

D

G

H

H

G

N

T

V

S

T

H

-

I

-

I

V

I

I

S

S

E

E

S
|
S

G

G

M

I

N

N

S

T

P

Y

A

A

D

Q

V

V

R
|
R

R

E

V

-

I

L

E

S

A
x
H

G

F

A

A

D

N

A

G

V

F

L
|
L

I
|
I

G
|
G

S
|
S

A

A

L

L

M

M

E

A

S

H

D

D

S

D

V

L

binding 1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate: E53 (= E55), K55 (= K57), S58 (= S60), P59 (= P61), S60 (≠ G62), F93 (= F97), K114 (= K118), L188 (≠ F188), L191 (= L191), S215 (= S222), L234 (= L242), I235 (= I243), G236 (= G244), S237 (= S245)
binding phosphate ion: R224 (= R231), H228 (≠ A236)

Sites not aligning to the query:

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

1piiA Three-dimensional structure of the bifunctional enzyme phosphoribosylanthranilate isomerase: indoleglycerolphosphate synthase from escherichia coli refined at 2.0 angstroms resolution (see paper)
38% identity, 85% coverage: 26:253/268 of query aligns to 30:245/452 of 1piiA

query
sites
1piiA

E

N

E

E

T

V

Q

Q

P

P

Q

S

F

-

Q

-

K

T

R

R

D

H

F

F

I

Y

A

D

A

A

V

L

A

Q

A

G

V

-

R

-

A

-

D

-

G

A

R

R

M

T

P

A

V

F

I

I

A

L

E
|
E

V

C

K
|
K

P

K

A

A

S

S

P

P

G

S

K

K

S

G

F

V

-

I

-

R

R

D

E

D

I

F

P

D

P

P

A

A

E

R

A

I

A

A

E

A

L

I

A

Y

W

K

E

H

M

Y

E

-

E

-

A

-

G

-

A

A

V

S

A

A

I

I

S

S

V

V

L

L

T

T

E

D

P

E

G

K

V

Y

F

F

R

Q

G

G

S

S

L

F

E

N

N

F

L

L

K

P

Q

I

V

V

R

S

K

Q

T

I

V

A

C

P

L

Q

P

P

V

I

L

L

R

C

K
|
K

D

D

F

F

I

I

I

I

D

D

R

P

R

Y

Q

Q

L

I

-

Y

-

L

-

A

E

R

E

Y

T

Y

G

Q

S

A

D

D

L

A

I

C

L

L

L

L

I

M

A

L

G

S

I

V

L

L

G

-

P

-

E

D

L

D

D

D

A

Q

F

Y

V

R

D

Q

L

L

A

A

-

A

-

V

-

A

-

H

-

S

L

L

E

E

K

M

G

G

F

V

E

-

P

-

L

L

V

T

E
|
E

V

V

H

S

N

N

S

E

E

E

E

E

L

Q

E

E

L

R

A

A

L

I

E

A

T

L

D

G

T

A

K

K

L

V

I

V

G

G

I

I

N
|
N

N

N

R

R

N

D

F

L

E

R

T

D

L

L

K

S

I

I

D

D

L

L

A

N

T

R

T

T

E

R

A

E

L

L

A

A

P

P

L

-

I

-

R

-

E

-

Y

-

D

K

L

L

D

G

H

H

G

N

T

V

S

T

H

-

I

-

I

V

I

I

S

S

E
|
E

S
|
S

G

G

M

I

N

N

S

T

P

Y

A

A

D

Q

V

V

R

R

R

E

V

-

I

L

E

S

A

H

G

F

A

A

D

N

A

G

V

F

L

L

I
|
I

G
|
G

S
|
S

A

A

L

L

M

M

E

A

S

H

D

D

S

D

V

L

active site: E53 (= E55), K55 (= K57), K114 (= K118), E163 (= E163), N184 (= N184), E214 (= E221), S215 (= S222)
binding phosphate ion: K55 (= K57), S215 (= S222), I235 (= I243), G236 (= G244), S237 (= S245)

Sites not aligning to the query:

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

5k7jA Structure of designed zinc binding protein ze2 bound to zn2+ (see paper)
30% identity, 86% coverage: 31:261/268 of query aligns to 38:239/240 of 5k7jA

query
sites
5k7jA

Q

E

F

F

Q

N

K

K

R

R

D

N

F

I

I

T

A

A

A

-

V

-

A

-

A

-

V

-

R

-

A

-

D

-

G

-

R

-

M

-

P

-

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

P

R

A

K

S

S

P

P

G

S

K

G

S

L

F

D

R

V

E

E

I

R

P

D

P

P

A

I

E

E

A

Y

A

S

E

K

L

F

A

M

W

-

E

-

M

-

E

-

E

E

A

R

G

Y

A

A

V

V

A

G

I

L

S

S

V

I

L

L

T

T

E

E

P

E

G

K

V

Y

F

F

R

N

G

G

S

S

L

Y

E

E

N

T

L

L

K

R

Q

K

V

I

R

A

K

S

T

S

V

V

C

S

L

I

P

P

V

I

L

L

R

M

K
x
A

D

D

F

F

I

I

I

V

D

K

R

E

R

S

Q

Q

L

I

E

D

E

D

T

A

-

Y

-

N

-

L

G

G

S

A

D

D

L

T

I

V

L

L

L

L

I

I

A

V

G

K

I

I

L

L

G

T

P

E

-

R

E

E

L

L

D

E

A

S

F

L

V

L

D

E

L

Y

A

A

L

R

E

S

K

Y

G

G

F

M

E

E

P

P

L

L

V

I

E
x
G

V

I

H

N

N

D

S

E

E

N

E

D

L

L

E

D

L

I

A

A

L

L

E

R

T

I

D

G

T

A

K

R

L

F

I

I

G

G

I

I

N
x
H

N

S

R
x
H

N

N

F

K

E

E

T

N

L

Q

K

R

I

-

D

-

L

-

A

-

T

-

T

-

E

-

A

K

L

L

A

I

P

S

L

M

I

I

R

-

E

-

Y

-

D

-

L

-

D

-

H

-

G

P

T

S

S

N

H

V

I

V

I

K

I

V

S

A

E
x
A

S
x
H

G

G

M

I

N

S

S

E

P

R

A

N

D

E

V

I

R

E

R

E

V

L

I

R

E

K

A

L

G

G

A

V

D

N

A

A

V

F

L

L

I

I

G

G

S

S

A

S

L

L

M

M

E

R

S

N

D

P

S

-

V

-

F

-

E

E

K

K

T

I

K

K

E

E

F

F

V

I

active site: E50 (= E55), K52 (= K57), A109 (≠ K118), G158 (≠ E163), H179 (≠ N184), A202 (≠ E221), H203 (≠ S222)
binding zinc ion: H179 (≠ N184), H181 (≠ R186), H203 (≠ S222)

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)
29% identity, 90% coverage: 23:262/268 of query aligns to 30:247/247 of 4ou1A

query
sites
4ou1A

I

I

H

S

T

L

E

N

E

E

T

R

Q

I

P

L

Q

E

F

F

Q

N

K

K

R

R

D

N

F

I

I

T

A

A

A

-

V

-

A

-

A

-

V

-

R

-

A

-

D

-

G

-

R

-

M

-

P

-

V

I

I

I

A

A

E
|
E

V

Y

K
|
K

P

R

A

K

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x
D

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|
P

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S

K

G

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L

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I

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A

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|
F

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K

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active site: E50 (= E55), K52 (= K57), Y109 (≠ K118), I158 (≠ E163), A179 (≠ N184), K209 (≠ E221), E210 (≠ S222)
binding (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol: D55 (≠ S60), P56 (= P61), F88 (= F97), Y109 (≠ K118), R181 (= R186), D182 (≠ N187), W183 (≠ F188), G186 (≠ L191), K209 (≠ E221), E210 (≠ S222)

6nw4A Evolution of a computationally designed kemp eliminase (see paper)
28% identity, 89% coverage: 23:261/268 of query aligns to 30:246/247 of 6nw4A

query
sites
6nw4A

I

I

H

S

T

L

E

N

E

E

T

R

Q

I

P

L

Q

E

F

F

Q

N

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K

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|
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W

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A

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A

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I

I

G

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L

M

M

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D

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active site: A50 (= A43), R52 (= R45), W109 (≠ K118), V158 (≠ E163), C179 (≠ N184), W209 (≠ E221), G210 (≠ S222)
binding 6-nitrobenzotriazole: R52 (= R45), A80 (≠ S89), W109 (≠ K118), E177 (≠ G182), W209 (≠ E221)

3uzjA Designed protein ke59 r13 3/11h with benzotriazole (see paper)
28% identity, 90% coverage: 23:262/268 of query aligns to 30:247/247 of 3uzjA

query
sites
3uzjA

I

I

H

S

T

L

E

K

E

E

T

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Q

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P

L

Q

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F

F

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|
I

A

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I

I

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S

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K

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G

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A

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x
E

I

I

G

G

S

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S

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L

M

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D

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S

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F

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E

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E

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F

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I

Q

Q

binding 1H-benzotriazole: W109 (≠ K118), I132 (= I138), V158 (≠ E163), I177 (≠ G182), E230 (≠ L242)

3uz5A Designed protein ke59 r13 3/11h (see paper)
28% identity, 90% coverage: 23:262/268 of query aligns to 30:247/247 of 3uz5A

query
sites
3uz5A

I

I

H

S

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L

E

K

E

E

T

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P

L

Q

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F

F

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F

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N

G

G

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L

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W

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Q

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D

T

A

-

Y

-

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G

G

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D

D

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x
G

L

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|
I

A

V

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K

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I

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L

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L

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A

A

L

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G

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M

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x
V

V

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N

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A

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N

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