SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012412551.1 NCBI__GCF_000020025.1:WP_012412551.1 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)

Q9S725 4-coumarate--CoA ligase 2; 4CL 2; 4-coumarate--CoA ligase isoform 2; At4CL2; 4-coumaroyl-CoA synthase 2; Caffeate--CoA ligase; EC 6.2.1.12; EC 6.2.1.- from Arabidopsis thaliana (Mouse-ear cress) (see 3 papers)
41% identity, 49% coverage: 1:511/1034 of query aligns to 21:546/556 of Q9S725

query
sites
Q9S725

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K211 (= K187) mutation to S: Drastically reduces the activity.
M293 (≠ H264) mutation M->A,P: Affects the substrate specificity.
K320 (≠ T291) mutation K->L,A: Affects the substrate specificity.
E401 (= E368) mutation to Q: Slighlty reduces the substrate specificity.
C403 (≠ W370) mutation to A: Significantly reduces the substrate specificity.
R449 (= R416) mutation to Q: Drastically reduces the activity.
K457 (≠ N424) mutation to S: Drastically reduces the activity.
K540 (= K505) mutation to N: Abolishes the activity.

3ni2A Crystal structures and enzymatic mechanisms of a populus tomentosa 4- coumarate:coa ligase (see paper)
42% identity, 50% coverage: 1:514/1034 of query aligns to 3:528/528 of 3ni2A

query
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3ni2A

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active site: S182 (= S179), S202 (≠ N199), H230 (= H223), T329 (= T321), E330 (= E322), K434 (= K422), Q439 (≠ S427), K519 (= K505)
binding 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine: Y232 (= Y225), S236 (vs. gap), G302 (≠ A294), A303 (= A295), P304 (= P296), G325 (≠ A317), G327 (= G319), T329 (= T321), P333 (vs. gap), V334 (vs. gap), D413 (= D401), K430 (= K418), K434 (= K422), Q439 (≠ S427)

3a9vA Crystal structures and enzymatic mechanisms of a populus tomentosa 4- coumarate--coa ligase (see paper)
42% identity, 50% coverage: 1:514/1034 of query aligns to 3:528/528 of 3a9vA

query
sites
3a9vA

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T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

G

F

L

V

I

A

T

N
x
S

F

V

-

A

H

Q

Q

Q

F

V

Q

D

N

G

C

D

E

N

P

P

-

N

-

L

-

Y

V

F

S

H

K

S

A

E

D

D

A

V

I

I

I

L

G

C

V

V

L

L

P

P

F

M

F

F

H
|
H

A

I

Y

Y

G

A

L

L

-

N

-

S

V

I

M

M

L

L

N

-

Y

C

S

G

L

L

A

R

C

V

G

G

A

A

T

P

V

I

V

L

T

I

M

M

P

P

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K

F

F

D

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L

I

E

G

A

S

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L

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L

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L

L

I

I

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K

K

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Y

K

K

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M

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L

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K

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P

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L

D

D

K

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D

L

L

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S

L

L

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R

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M

L

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K

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S

G

G

A
x
G

A
|
A

P
|
P

L

L

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G

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L

L

I

E

E

D

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L

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N

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C

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V

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G

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Q

A

G

Y
|
Y

G
|
G

T
x
M

T
|
T

E
|
E

T

A

-

G

-

P

-

V

-

L

-

A

F

M

V

C

T

L

T

A

Y

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K

D

E

E

P

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I

K

K

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L

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M

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V

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D

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T

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G

Q

A

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S

L

L

G

P

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R

N

N

Q

Q

S

P

G

G

E

E

L

I

W

C

V

I

R

R

G

G

P

D

Q

Q

I

I

M

M

K

K

G

G

Y

Y

L

L

N

N

N

D

P

P

D

E

A

A

T

T

A

S

S

R

T

T

I

I

N

D

R

K

D

E

G

G

W

W

Y

L

H

H

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

I

D

D

E

D

D

D

Y

E

F

L

Y

F

I

I

V

V

D

D

R

R

I

L

K
|
K

E

E

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

F

S
x
Q

I

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A

A

P

P

A

A

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E

L

L

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A

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L

L

L

L

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S

A

H

H

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P

A

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V

I

A

S

D

D

A

A

C

A

V

V

K

G

S

L

P

K

H

D

P

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S

D

S

A

G

G

E

E

V

V

P

P

K

V

A

A

F

F

V

V

L

K

-

S

-

E

K

K

A

S

A

Q

A

A

T

T

A

E

Q

D

E

E

I

I

M

K

E

Q

F

Y

V

I

A

S

G

K

Q

Q

V

V

A

I

P

F

H

Y

K

K

M

R

I

I

R

K

R

R

L

V

E

F

F

F

V

I

D

E

K

A

I

I

P

P

K

K

S

A

P

P

S

S

G

G

K
|
K

I

I

L

L

R

R

R

K

I

N

L

L

A

K

Q

E

Q

K

active site: S182 (= S179), S202 (≠ N199), H230 (= H223), T329 (= T321), E330 (= E322), K434 (= K422), Q439 (≠ S427), K519 (= K505)
binding adenosine monophosphate: H230 (= H223), G302 (≠ A294), A303 (= A295), P304 (= P296), Y326 (= Y318), G327 (= G319), M328 (≠ T320), T329 (= T321), D413 (= D401), K430 (= K418), K434 (= K422), Q439 (≠ S427)

5bsmA Crystal structure of 4-coumarate:coa ligase complexed with magnesium and adenosine triphosphate (see paper)
43% identity, 49% coverage: 1:511/1034 of query aligns to 3:525/530 of 5bsmA

query
sites
5bsmA

M

I

I

I

F

F

G

R

S

S

L

K

Y

L

P

P

D

D

I

I

P

Y

I

I

P

P

K

N

Q

H

-

L

P

P

L

L

T

H

E

S

F

Y

V

C

L

F

Q

E

R

N

A

I

I

S

N

E

L

F

A

S

D

S

K

R

P

P

A

C

L

L

I

I

E

N

G

G

L

A

T

N

N

K

R

Q

I

I

I

Y

T

T

Y

Y

K

A

Q

D

L

V

V

E

E

L

S

N

I

S

R

R

K

K

I

V

A

A

C

A

S

G

L

L

A

H

A

K

R

Q

G

G

F

I

S

Q

K

P

G

K

D

D

V

T

L

I

A

M

I

I

Y

L

S

L

P

P

N

N

I

S

P

P

E

E

Y

F

A

V

I

F

A

A

F

F

H

I

A

G

V

A

A

S

T

Y

L

L

G

G

G

A

I

I

I

S

T

T

T

M

V

A

N

N

P

P

S

L

Y

F

T

T

A

P

E

A

E

E

L

V

A

V

Y

K

Q

Q

L

A

N

K

D

A

A

S

G

S

A

A

K

K

H

I

L

I

I

V

T

T

I

Q

P

A

D

C

L

H

V

V

G

N

Q

K

A

V

L

K

E

D

A

Y

I

A

G

F

H

E

S

N

K

D

V

V

E

K

E

I

V

I

F

C

V

I

F

D

G

S

E

A

A

P

A

E

G

G

A

C

T

L

R

H

F

F

S

S

V

V

L

L

L

T

E

Q

G

A

-

N

E

E

G

H

E

D

I

I

P

P

K

E

V

V

Q

E

I

I

N

Q

P

P

Q

-

E

D

D

D

L

V

V

V

A

A

L

L

L

P

Y

Y

S
|
S

G
|
G

T
|
T

G

G

M

L

P

P

K
|
K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

G

F

L

V

V

A

T

N
x
S

F

V

H

A

Q

Q

F

Q

Q

V

N

D

C

G

E

E

P

N

-

P

-

N

-

L

-

Y

V

I

S

H

K

S

A

E

D

D

A

V

I

M

I

L

G

C

V

V

L

L

P

P

F

L

F

F

H
|
H

A

I

Y

Y

G

S

L

L

-

N

V

S

M

V

L

L

N

L

Y

C

S

G

L

L

A

R

C

V

G

G

A

A

T

A

V

I

V

L

T

I

M

M

P

Q

R

K

F

F

D

D

L

I

E

V

A

S

F

F

V

L

S

E

L

L

I

I

E

Q

K

R

H

Y

K

K

I

V

T

T

R

I

I

G

H

P

I

F

V

V

P

P

I

I

L

V

L

L

A

A

L

I

A

A

K

K

Q

S

P

P

I

M

V

V

D

D

K

D

Y

Y

D

D

L

L

S

S

L

V

R

R

V

T

L

V

T

M

S

S

G

G

A
|
A

P
|
P

L

L

S

G

H

K

Q

E

L

L

I

E

E

D

E

T

C

V

E

R

Q

A

R

K

L

F

T

P

N

N

C

A

V

K

V

L

K

G

Q

Q

A

G

Y
|
Y

G
|
G

T
x
M

T
|
T

E
|
E

T

A

-

G

-

P

-

V

-

L

F

A

V

M

T

C

T

L

Y

A

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F

P

A

D

K

E

E

R

P

D

F

K

E

I

I

K

K

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G

G

S

A

V

C

G

G

Q

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C

V

L

V

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R

H

N

V

A

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E

C

M

Q

K

I

I

V

V

N

D

V

P

D

K

T

T

Q

G

Q

N

P

S

L

L

G

P

F

R

N

N

Q

Q

S

S

G

G

E

E

L

I

W

C

V

I

R

R

G

G

P

D

Q

Q

I

I

M

M

K

K

G

G

Y

Y

L

L

N

N

N

D

P

P

D

E

A

A

T

T

A

A

S

R

T

T

I

I

N

D

R

K

D

E

G

G

W

W

Y

L

H

Y

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

I

D

D

E

D

D

D

Y

E

F

L

Y

F

I
|
I

V

V

D

D

R
|
R

I

L

K

K

E

E

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

F

S
x
Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

A

V

L

L

L

S

N

H

H

P

P

A

N

V

I

A

S

D

D

A

A

C

A

V

V

K

P

S

M

P

K

H

D

P

E

S

Q

S

A

G

G

E

E

V

V

P

P

K

V

A

A

F

F

V

V

L

R

K

S

A

N

A

G

A

S

-

T

-

I

T

T

A

E

Q

D

E

E

I

V

M

K

E

D

F

F

V

I

A

S

G

K

Q

Q

V

V

A

I

P

F

H

Y

K

K

M

R

I

I

R

K

R

R

L

V

E

F

F

F

V

V

D

D

K

A

I

I

P

P

K

K

S

S

P

P

S

S

G

G

K
|
K

I

I

L

L

R

R

R

K

I

D

L

L

active site: S182 (= S179), S202 (≠ N199), H230 (= H223), T329 (= T321), E330 (= E322), K434 (= K422), Q439 (≠ S427), K519 (= K505)
binding adenosine-5'-triphosphate: S182 (= S179), S183 (= S180), G184 (= G181), T185 (= T182), T186 (= T183), K190 (= K187), H230 (= H223), A302 (= A294), A303 (= A295), P304 (= P296), Y326 (= Y318), G327 (= G319), M328 (≠ T320), T329 (= T321), D413 (= D401), I425 (= I413), R428 (= R416), K519 (= K505)

5bsrA Crystal structure of 4-coumarate:coa ligase complexed with adenosine monophosphate and coenzyme a (see paper)
43% identity, 49% coverage: 1:511/1034 of query aligns to 2:524/528 of 5bsrA

query
sites
5bsrA

M

I

I

I

F

F

G

R

S

S

L

K

Y

L

P

P

D

D

I

I

P

Y

I

I

P

P

K

N

Q

H

-

L

P

P

L

L

T

H

E

S

F

Y

V

C

L

F

Q

E

R

N

A

I

I

S

N

E

L

F

A

S

D

S

K

R

P

P

A

C

L

L

I

I

E

N

G

G

L

A

T

N

N

K

R

Q

I

I

I

Y

T

T

Y

Y

K

A

Q

D

L

V

V

E

E

L

S

N

I

S

R

R

K

K

I

V

A

A

C

A

S

G

L

L

A

H

A

K

R

Q

G

G

F

I

S

Q

K

P

G

K

D

D

V

T

L

I

A

M

I

I

Y

L

S

L

P

P

N

N

I

S

P

P

E

E

Y

F

A

V

I

F

A

A

F

F

H

I

A

G

V

A

A

S

T

Y

L

L

G

G

G

A

I

I

I

S

T

T

T

M

V

A

N

N

P

P

S
x
L

Y

F

T

T

A

P

E

A

E

E

L

V

A

V

Y

K

Q

Q

L

A

N

K

D

A

A

S

G

S

A

A

K

K

H

I

L

I

I

V

T

T

I

Q

P

A

D

C

L

H

V

V

G

N

Q

K

A

V

L

K

E

D

A

Y

I

A

G

F

H

E

S

N

K

D

V

V

E

K

E

I

V

I

F

C

V

I

F

D

G

S

E

A

A

P

A

E

G

G

A

C

T

L

R

H

F

F

S

S

V

V

L

L

L

T

E

Q

G

A

-

N

E

E

G

H

E

D

I

I

P

P

K

E

V

V

Q

E

I

I

N

Q

P

P

Q

-

E

D

D

D

L

V

V

V

A

A

L

L

L

P

Y

Y

S
|
S

S

S

G

G

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

G

F

L

V

V

A

T

N
x
S

F

V

H

A

Q

Q

F

Q

Q

V

N

D

C

G

E

E

P

N

-

P

-

N

-

L

-

Y

V

I

S

H

K

S

A

E

D

D

A

V

I

M

I

L

G

C

V

V

L

L

P
|
P

F

L

F

F

H
|
H

A

I

Y
|
Y

G

S

L

L

-

N

V

S

M

V

L

L

N

L

Y

C

S

G

L

L

A

R

C

V

G

G

A

A

T

A

V

I

V

L

T

I

M

M

P

Q

R

K

F
|
F

D

D

L

I

E

V

A

S

F

F

V

L

S

E

L

L

I

I

E

Q

K

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H

Y

K

K

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T

T

R

I

I

G

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P

I

F

V

V

P

P

I

I

L

V

L

L

A

A

L

I

A

A

K

K

Q

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P

P

I

M

V

V

D

D

K

D

Y

Y

D

D

L

L

S

S

L

V

R

R

V

T

L

V

T

M

S

S

G

G

A
|
A

A

A

P

P

L

L

S

G

H

K

Q

E

L

L

I

E

E

D

E

T

C

V

E

R

Q

A

R

K

L

F

T

P

N

N

C

A

V

K

V

L

K

G

Q

Q

A

G

Y

Y

G
|
G

T

M

T
|
T

E
|
E

T

A

-

G

-

P

-

V

-

L

F

A

V

M

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C

T

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G

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A

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K

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D

K

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T

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G

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S

L

L

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N

Q

Q

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S

G

G

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L

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W

C

V

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R

R

G

G

P

D

Q

Q

I

I

M

M

K

K

G

G

Y

Y

L

L

N

N

N

D

P

P

D

E

A

A

T

T

A

A

S

R

T

T

I

I

N

D

R

K

D

E

G

G

W

W

Y

L

H

Y

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

I

D

D

E

D

D

D

Y

E

F

L

Y

F

I

I

V

V

D

D

R

R

I

L

K
|
K

E

E

L

L

I

I

K
|
K

C

Y

N
x
K

G
|
G

Y
x
F

S
x
Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

A

V

L

L

L

S

N

H

H

P

P

A

N

V

I

A

S

D

D

A

A

C

A

V

V

K

P

S

M

P

K

H

D

P

E

S

Q

S

A

G

G

E

E

V

V

P

P

K

V

A

A

F

F

V

V

L

R

K

S

A

N

A

G

A

S

-

T

-

I

T

T

A

E

Q

D

E

E

I

V

M

K

E

D

F

F

V

I

A

S

G

K

Q

Q

V

V

A

I

P
x
F

H

Y

K

K

M

R

I

I

R

K

R

R

L

V

E

F

F

F

V

V

D

D

K

A

I

I

P

P

K

K

S

S

P

P

S

S

G

G

K
|
K

I

I

L

L

R

R

R

K

I

D

L

L

active site: S181 (= S179), S201 (≠ N199), H229 (= H223), T328 (= T321), E329 (= E322), K433 (= K422), Q438 (≠ S427), K518 (= K505)
binding adenosine monophosphate: A301 (= A294), G326 (= G319), T328 (= T321), D412 (= D401), K429 (= K418), K433 (= K422), Q438 (≠ S427)
binding coenzyme a: L102 (≠ S100), P226 (= P220), H229 (= H223), Y231 (= Y225), F253 (= F246), K435 (≠ N424), G436 (= G425), F437 (≠ Y426), F498 (≠ P485)

5bsvA Crystal structure of 4-coumarate:coa ligase complexed with feruloyl adenylate (see paper)
43% identity, 49% coverage: 1:511/1034 of query aligns to 3:525/529 of 5bsvA

query
sites
5bsvA

M

I

I

I

F

F

G

R

S

S

L

K

Y

L

P

P

D

D

I

I

P

Y

I

I

P

P

K

N

Q

H

-

L

P

P

L

L

T

H

E

S

F

Y

V

C

L

F

Q

E

R

N

A

I

I

S

N

E

L

F

A

S

D

S

K

R

P

P

A

C

L

L

I

I

E

N

G

G

L

A

T

N

N

K

R

Q

I

I

I

Y

T

T

Y

Y

K

A

Q

D

L

V

V

E

E

L

S

N

I

S

R

R

K

K

I

V

A

A

C

A

S

G

L

L

A

H

A

K

R

Q

G

G

F

I

S

Q

K

P

G

K

D

D

V

T

L

I

A

M

I

I

Y

L

S

L

P

P

N

N

I

S

P

P

E

E

Y

F

A

V

I

F

A

A

F

F

H

I

A

G

V

A

A

S

T

Y

L

L

G

G

G

A

I

I

I

S

T

T

T

M

V

A

N

N

P

P

S

L

Y

F

T

T

A

P

E

A

E

E

L

V

A

V

Y

K

Q

Q

L

A

N

K

D

A

A

S

G

S

A

A

K

K

H

I

L

I

I

V

T

T

I

Q

P

A

D

C

L

H

V

V

G

N

Q

K

A

V

L

K

E

D

A

Y

I

A

G

F

H

E

S

N

K

D

V

V

E

K

E

I

V

I

F

C

V

I

F

D

G

S

E

A

A

P

A

E

G

G

A

C

T

L

R

H

F

F

S

S

V

V

L

L

L

T

E

Q

G

A

-

N

E

E

G

H

E

D

I

I

P

P

K

E

V

V

Q

E

I

I

N

Q

P

P

Q

-

E

D

D

D

L

V

V

V

A

A

L

L

L

P

Y

Y

S
|
S

S

S

G

G

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

G

F

L

V

V

A

T

N
x
S

F

V

H

A

Q

Q

F

Q

Q

V

N

D

C

G

E

E

P

N

-

P

-

N

-

L

-

Y

V

I

S

H

K

S

A

E

D

D

A

V

I

M

I

L

G

C

V

V

L

L

P

P

F

L

F

F

H
|
H

A

I

Y
|
Y

G

S

L

L

-

N

V
x
S

M

V

L

L

N

L

Y

C

S

G

L

L

A

R

C

V

G

G

A

A

T

A

V

I

V

L

T

I

M

M

P

Q

R

K

F

F

D

D

L

I

E

V

A

S

F

F

V

L

S

E

L

L

I

I

E

Q

K

R

H

Y

K

K

I

V

T

T

R

I

I

G

H

P

I

F

V

V

P

P

I

I

L

V

L

L

A

A

L

I

A

A

K

K

Q

S

P

P

I

M

V

V

D

D

K

D

Y

Y

D

D

L

L

S

S

L

V

R

R

V

T

L

V

T

M

S

S

G

G

A
|
A

P
|
P

L

L

S

G

H

K

Q

E

L

L

I

E

E

D

E

T

C

V

E

R

Q

A

R

K

L

F

T

P

N

N

C

A

V

K

V

L

K

G

Q

Q

A
x
G

Y

Y

G
|
G

T
x
M

T
|
T

E
|
E

T

A

-

G

-
x
P

-
x
V

-

L

F

A

V

M

T

C

T

L

Y

A

T

F

P

A

D

K

E

E

R

P

D

F

K

E

I

I

K

K

P

S

G

G

S

A

V

C

G

G

Q

T

C

V

L

V

P

R

H

N

V

A

E

E

C

M

Q

K

I

I

V

V

N

D

V

P

D

K

T

T

Q

G

Q

N

P

S

L

L

G

P

F

R

N

N

Q

Q

S

S

G

G

E

E

L

I

W

C

V

I

R

R

G

G

P

D

Q

Q

I

I

M

M

K

K

G

G

Y

Y

L

L

N

N

N

D

P

P

D

E

A

A

T

T

A

A

S

R

T

T

I

I

N

D

R

K

D

E

G

G

W

W

Y

L

H

Y

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

I

D

D

E

D

D

D

Y

E

F

L

Y

F

I

I

V

V

D

D

R

R

I

L

K
|
K

E

E

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

F

S
x
Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

A

V

L

L

L

S

N

H

H

P

P

A

N

V

I

A

S

D

D

A

A

C

A

V

V

K

P

S

M

P

K

H

D

P

E

S

Q

S

A

G

G

E

E

V

V

P

P

K

V

A

A

F

F

V

V

L

R

K

S

A

N

A

G

A

S

-

T

-

I

T

T

A

E

Q

D

E

E

I

V

M

K

E

D

F

F

V

I

A

S

G

K

Q

Q

V

V

A

I

P

F

H

Y

K

K

M

R

I

I

R

K

R

R

L

V

E

F

F

F

V

V

D

D

K

A

I

I

P

P

K

K

S

S

P

P

S

S

G

G

K
|
K

I

I

L

L

R

R

R

K

I

D

L

L

active site: S182 (= S179), S202 (≠ N199), H230 (= H223), T329 (= T321), E330 (= E322), K434 (= K422), Q439 (≠ S427), K519 (= K505)
binding 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine: H230 (= H223), Y232 (= Y225), S236 (≠ V228), A302 (= A294), A303 (= A295), P304 (= P296), G325 (≠ A317), G327 (= G319), M328 (≠ T320), T329 (= T321), P333 (vs. gap), V334 (vs. gap), D413 (= D401), K430 (= K418), K434 (= K422), Q439 (≠ S427)

5bsuA Crystal structure of 4-coumarate:coa ligase complexed with caffeoyl adenylate (see paper)
43% identity, 49% coverage: 1:511/1034 of query aligns to 3:525/529 of 5bsuA

query
sites
5bsuA

M

I

I

I

F

F

G

R

S

S

L

K

Y

L

P

P

D

D

I

I

P

Y

I

I

P

P

K

N

Q

H

-

L

P

P

L

L

T

H

E

S

F

Y

V

C

L

F

Q

E

R

N

A

I

I

S

N

E

L

F

A

S

D

S

K

R

P

P

A

C

L

L

I

I

E

N

G

G

L

A

T

N

N

K

R

Q

I

I

I

Y

T

T

Y

Y

K

A

Q

D

L

V

V

E

E

L

S

N

I

S

R

R

K

K

I

V

A

A

C

A

S

G

L

L

A

H

A

K

R

Q

G

G

F

I

S

Q

K

P

G

K

D

D

V

T

L

I

A

M

I

I

Y

L

S

L

P

P

N

N

I

S

P

P

E

E

Y

F

A

V

I

F

A

A

F

F

H

I

A

G

V

A

A

S

T

Y

L

L

G

G

G

A

I

I

I

S

T

T

T

M

V

A

N

N

P

P

S

L

Y

F

T

T

A

P

E

A

E

E

L

V

A

V

Y

K

Q

Q

L

A

N

K

D

A

A

S

G

S

A

A

K

K

H

I

L

I

I

V

T

T

I

Q

P

A

D

C

L

H

V

V

G

N

Q

K

A

V

L

K

E

D

A

Y

I

A

G

F

H

E

S

N

K

D

V

V

E

K

E

I

V

I

F

C

V

I

F

D

G

S

E

A

A

P

A

E

G

G

A

C

T

L

R

H

F

F

S

S

V

V

L

L

L

T

E

Q

G

A

-

N

E

E

G

H

E

D

I

I

P

P

K

E

V

V

Q

E

I

I

N

Q

P

P

Q

-

E

D

D

D

L

V

V

V

A

A

L

L

L

P

Y

Y

S
|
S

S

S

G

G

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

G

F

L

V

V

A

T

N
x
S

F

V

H

A

Q

Q

F

Q

Q

V

N

D

C

G

E

E

P

N

-

P

-

N

-

L

-

Y

V

I

S

H

K

S

A

E

D

D

A

V

I

M

I

L

G

C

V

V

L

L

P

P

F

L

F

F

H
|
H

A

I

Y
|
Y

G

S

L

L

-

N

V
x
S

M

V

L

L

N

L

Y

C

S

G

L

L

A

R

C

V

G

G

A

A

T

A

V

I

V

L

T

I

M

M

P

Q

R

K

F

F

D

D

L

I

E

V

A

S

F

F

V

L

S

E

L

L

I

I

E

Q

K

R

H

Y

K

K

I

V

T

T

R

I

I

G

H

P

I

F

V

V

P

P

I

I

L

V

L

L

A

A

L

I

A

A

K

K

Q

S

P

P

I

M

V

V

D

D

K

D

Y

Y

D

D

L

L

S

S

L

V

R

R

V

T

L

V

T
x
M

S

S

G

G

A
|
A

P
|
P

L

L

S

G

H

K

Q

E

L

L

I

E

E

D

E

T

C

V

E

R

Q

A

R

K

L

F

T

P

N

N

C

A

V

K

V

L

K

G

Q

Q

A
x
G

Y

Y

G
|
G

T
x
M

T
|
T

E
|
E

T

A

-

G

-
x
P

-

V

-

L

F

A

V

M

T

C

T

L

Y

A

T

F

P

A

D

K

E

E

R

P

D

F

K

E

I

I

K

K

P

S

G

G

S

A

V

C

G

G

Q

T

C

V

L

V

P

R

H

N

V

A

E

E

C

M

Q

K

I

I

V

V

N

D

V

P

D

K

T

T

Q

G

Q

N

P

S

L

L

G

P

F

R

N

N

Q

Q

S

S

G

G

E

E

L

I

W

C

V

I

R

R

G

G

P

D

Q

Q

I

I

M

M

K

K

G

G

Y

Y

L

L

N

N

N

D

P

P

D

E

A

A

T

T

A

A

S

R

T

T

I

I

N

D

R

K

D

E

G

G

W

W

Y

L

H

Y

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

I

D

D

E

D

D

D

Y

E

F

L

Y

F

I

I

V

V

D

D

R

R

I

L

K
|
K

E

E

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

F

S
x
Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

A

V

L

L

L

S

N

H

H

P

P

A

N

V

I

A

S

D

D

A

A

C

A

V

V

K

P

S

M

P

K

H

D

P

E

S

Q

S

A

G

G

E

E

V

V

P

P

K

V

A

A

F

F

V

V

L

R

K

S

A

N

A

G

A

S

-

T

-

I

T

T

A

E

Q

D

E

E

I

V

M

K

E

D

F

F

V

I

A

S

G

K

Q

Q

V

V

A

I

P

F

H

Y

K

K

M

R

I

I

R

K

R

R

L

V

E

F

F

F

V

V

D

D

K

A

I

I

P

P

K

K

S

S

P

P

S

S

G

G

K
|
K

I

I

L

L

R

R

R

K

I

D

L

L

active site: S182 (= S179), S202 (≠ N199), H230 (= H223), T329 (= T321), E330 (= E322), K434 (= K422), Q439 (≠ S427), K519 (= K505)
binding 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine: H230 (= H223), Y232 (= Y225), S236 (≠ V228), M299 (≠ T291), A302 (= A294), A303 (= A295), P304 (= P296), G325 (≠ A317), G327 (= G319), M328 (≠ T320), T329 (= T321), P333 (vs. gap), D413 (= D401), K430 (= K418), K434 (= K422), Q439 (≠ S427)

5bstA Crystal structure of 4-coumarate:coa ligase complexed with coumaroyl adenylate (see paper)
43% identity, 49% coverage: 1:511/1034 of query aligns to 3:525/529 of 5bstA

query
sites
5bstA

M

I

I

I

F

F

G

R

S

S

L

K

Y

L

P

P

D

D

I

I

P

Y

I

I

P

P

K

N

Q

H

-

L

P

P

L

L

T

H

E

S

F

Y

V

C

L

F

Q

E

R

N

A

I

I

S

N

E

L

F

A

S

D

S

K

R

P

P

A

C

L

L

I

I

E

N

G

G

L

A

T

N

N

K

R

Q

I

I

I

Y

T

T

Y

Y

K

A

Q

D

L

V

V

E

E

L

S

N

I

S

R

R

K

K

I

V

A

A

C

A

S

G

L

L

A

H

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active site: S182 (= S179), S202 (≠ N199), H230 (= H223), T329 (= T321), E330 (= E322), K434 (= K422), Q439 (≠ S427), K519 (= K505)
binding 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine: H230 (= H223), Y232 (= Y225), S236 (≠ V228), A302 (= A294), A303 (= A295), P304 (= P296), G325 (≠ A317), Y326 (= Y318), G327 (= G319), M328 (≠ T320), T329 (= T321), P333 (vs. gap), V334 (vs. gap), D413 (= D401), K430 (= K418), K434 (= K422), Q439 (≠ S427)

O24146 4-coumarate--CoA ligase 2; 4CL 2; Nt4CL-19; Nt4CL-2; 4-coumaroyl-CoA synthase 2; Caffeate--CoA ligase; Cinnamate--CoA ligase; Ferulate--CoA ligase; EC 6.2.1.12; EC 6.2.1.-; EC 6.2.1.-; EC 6.2.1.34 from Nicotiana tabacum (Common tobacco) (see paper)
43% identity, 49% coverage: 1:511/1034 of query aligns to 10:532/542 of O24146

query
sites
O24146

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S189 (= S179) binding ATP
S190 (= S180) binding ATP
G191 (= G181) binding ATP
T192 (= T182) binding ATP
T193 (= T183) binding ATP; mutation to A: Reduced activity against 4-coumarate.
K197 (= K187) binding ATP; mutation to A: Reduced activity against 4-coumarate.
H237 (= H223) mutation to A: Strongly reduced activity against 4-coumarate.
Y239 (= Y225) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; mutation to A: Strongly reduced activity against 4-coumarate.; mutation to F: Reduced activity against 4-coumarate.
S243 (≠ V228) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP
K260 (≠ R245) binding CoA
A309 (= A294) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP
Q331 (= Q316) binding ATP
G332 (≠ A317) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; binding AMP; binding ATP
T336 (= T321) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; binding AMP; binding ATP; mutation to A: Strongly reduced activity against 4-coumarate.
V341 (vs. gap) mutation to G: Reduced activity against 4-coumarate.; mutation Missing: Reduced activity against 4-coumarate, but acquired ability to use sinapate as substrate.
M344 (≠ V325) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; mutation to A: Reduced activity against 4-coumarate.
D420 (= D401) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; binding AMP; binding ATP
R435 (= R416) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; binding ATP; mutation to A: Strongly reduced activity against 4-coumarate.
K437 (= K418) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; binding AMP
K441 (= K422) binding (E)-4-coumaroyl-AMP; binding (E)-caffeoyl-AMP; binding (E)-feruloyl-AMP; binding AMP; mutation to A: Abolished activity against 4-coumarate.
K443 (≠ N424) binding CoA; mutation to A: Normal activity against 4-coumarate.
G444 (= G425) binding CoA
Q446 (≠ S427) binding AMP
K526 (= K505) binding ATP; mutation to A: Abolished activity against 4-coumarate.

5u95B Structure of the open conformation of 4-coumarate-coa ligase from nicotiana tabacum
43% identity, 49% coverage: 1:511/1034 of query aligns to 2:521/527 of 5u95B

query
sites
5u95B

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active site: S181 (= S179), S201 (≠ N199), H229 (= H223), T328 (= T321), E329 (= E322), K433 (= K422), Q438 (≠ S427), K515 (= K505)
binding calcium ion: D426 (= D415), L428 (≠ I417)

Q67W82 4-coumarate--CoA ligase 4; 4CL 4; Os4CL4; (E)-ferulate--CoA ligase; 4-coumaroyl-CoA synthase 4; Protein RESISTANCE TO ALUMINUM 1; EC 6.2.1.12; EC 6.2.1.34 from Oryza sativa subsp. japonica (Rice) (see paper)
40% identity, 49% coverage: 1:511/1034 of query aligns to 17:541/559 of Q67W82

query
sites
Q67W82

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G395 (= G367) mutation to R: In ral1; reduced lignin content and increased accumulation of 4-coumarate and ferulate in roots; confers increased tolerance to aluminum.

Q84P21 Peroxisomal OPC-8:0-CoA ligase 1; 4-coumarate--CoA ligase isoform 9; At4CL9; 4-coumarate--CoA ligase-like 5; EC 6.2.1.- from Arabidopsis thaliana (Mouse-ear cress) (see paper)
38% identity, 49% coverage: 10:520/1034 of query aligns to 24:545/546 of Q84P21

query
sites
Q84P21

I

I

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A

A

V

L

L

L

S

T

H

H

P

P

A

E

V

I

A

T

D

D

A

A

C

A

V

V

V

I

K

P

S

F

P

P

H

D

P

K

S

E

S

V

G

G

E

Q

V

F

P

P

K

M

A

A

F

Y

V

V

L

R

K

K

A

T

A

G

A

S

T

S

A

L

Q

S

E

E

-

K

-

T

I

I

M

M

E

E

F

F

V

V

A

A

G

K

Q

Q

V

V

A

A

P

P

H

Y

K

K

M

R

I

I

R

R

R

K

L

V

E

A

F

F

V

V

D

S

K

S

I

I

P

P

K

K

S

N

P

P

S

S

G

G

K
|
K

I

I

L

L

R

R

R

K

I

D

L

L

A

I

Q

K

Q

I

E

A

L

T

T

S

N

N

I

S

K

K

K530 (= K505) mutation to N: Lossed enzymatic activity.

4u7wB The crystal structure of the terminal r domain from the myxalamid pks- nrps biosynthetic pathway (see paper)
42% identity, 37% coverage: 638:1024/1034 of query aligns to 1:390/394 of 4u7wB

query
sites
4u7wB

E

D

L

V

A

T

T

V

D

E

L

M

N

E

S

A

E

D

V

A

V

V

L

L

D

D

S

A

T

E

I

I

F
x
A

P

L

E

G

Y

K

P

A

S

L

E

P

S

P

F

V

V

T

T

G

E

A

P

L

A

R

A

T

I

I

L

L

T

T

G
|
G

A

A

T
|
T

G
|
G

F
|
F

L

L

G

G

A

A

F

F

L

L

Q

E

E

E

L

L

L

C

L

R

K

R

T

T

Q

D

A

A

D

R

V

I

Y

Y

C

C

L

L

V

V

R
|
R

S

S

T

K

D

T

A

E

R

Q

S

E

G

G

K

M

M

N

R
|
R

I

I

Q

R

N

K

N

N

L

L

E

E

S

S

Y

Y

G

S

I

L

W

W

H

N

E

E

D

A

F

L

A

A

E

P

R

R

I

I

I

V

P

P

I

V

L

R

G

G

D
|
D

L
x
I

S

G

Q

Q

L

P

M

L

L

L

G

G

L

L

S

S

L

E

Q

K

D

E

F

F

Q

Q

K

R

M

L

S

S

S

E

I

E

I

I

D

D

T

A

I

I

Y

Y

H

H

N
|
N

A

G

A
|
A

W

L

I

V

N

N

Y

F

V

L

Y

Y

P

P

Y

Y

S

E

A

S

L

M

K

R

P

A

T

A

N

N

I

V

L

L

G

G

T

T

Q

R

E

E

I

I

L

L

R

R

L

L

A

A

S

T

R

R

V

T

K

R

I

I

K

K

P

P

V

L

H

H

Y

Y

I

V

S

S

T
|
T

I

V

A

S

V

V

F

L

E

-

S

-

P

P

A

L

Y

G

W

R

G

K

K

A

V

P

V

I

T

R

E

E

S

D

D

E

Q

P

L

L

D

E

H

G

S

P

E

S

G

S

M

L

K

V

L

G

A

G

Y
|
Y

S

A

Q

Q

S

S

K
|
K

W

W

V

V

A

A

E

E

K

K

L

L

V

V

M

R

L

E

A

A

S

S

D

R

R

R

G

G

I

L

P

P

V

V

S

T

I

I

Y

L

R

R

S
x
P

P

G

F

R

I
x
V

S

T

G

G

H

H

S

S

Q

R

T

T

G

G

A

A

W

W

Y

N

K

T

D

D

V

L

I

V

C

C

R

R

T

T

I

L

K

K

G

G

C

C

I

V

Q

R

I

M

G

G

S

V

M

A

T

P

D

S

I

V

T

D

D

A

T

L

L

L

D

D

L

L

A

T

P

P

V

V

D

D

Y

Y

L

V

S

S

Q

S

S

A

I

I

V

V

Y

D

L

L

S

S

Q

M

Q

R

K

P

D

E

S

S

L

I

G

G

K

Q

A

T

F

Y

H

H

L

L

N

V

N

N

P

P

Q

Q

S

F

I

V

S

R

W

A

R

D

E

E

L

M

T

W

D

N

F

Y

I

M

R

R

S

A

L

F

G

G

Y

Y

Q

G

I

L

E

R

H

V

I

L

A

P

Y

Y

H

D

D

Q

W

W

Q

L

T

S

Q

E

L

L

N

G

N

S

S

A

V

A

R

-

S

S

Q

S

E

D

N

S

P

E

L

L

Y

G

H

D

L

L

P

M

F

F

Y

L

Q

Q

K

Q

-

V

-

P

H

E

Y

D

Q

R

Q

S

S

V

T

G

D

G

P

P

K

R

-

M

I

V

S

V

C

C

L

D

A

S

-

G

-

D

T

T

Q

L

N

K

A

A

L

L

T

G

V

G

S

T

S

G

I

T

R

S

C

C

P

P

P

S

V

V

N

D

E

A

Q

S

L

L

L

I

N

S

T

T

Y

Y

F

L

S

S

Y

S

F

L

L

V

R

H

S

R

G

G

W

F

L

L

active site: A17 (≠ F654)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G36 (= G673), T38 (= T675), G39 (= G676), F40 (= F677), R62 (= R699), R72 (= R709), D97 (= D734), I98 (≠ L735), N123 (= N760), A125 (= A762), T164 (= T801), Y192 (= Y831), K196 (= K835), P218 (≠ S857), V221 (≠ I860)

6k4cA Ancestral luciferase anclamp in complex with dlsa (see paper)
36% identity, 48% coverage: 22:513/1034 of query aligns to 28:535/538 of 6k4cA

query
sites
6k4cA

L

L

Q

K

R

K

A

Y

I

A

N

Q

L

L

A

P

D

G

K

T

P

I

A

A

L

L

I

T

E

D

G

A

L

H

T

T

N

E

R

E

I

N

I

I

T

S

Y

Y

K

A

Q

E

L

L

V

L

E

E

S

L

I

T

R

C

K

R

I

L

A

A

C

E

S

S

L

L

A

K

A

N

R

Y

G

G

F

L

S

K

K

Q

G

N

D

N

V

T

L

I

A

A

I

V

Y

C

S

S

P

E

N

N

I

N

P

L

E

Q

Y

F

A

F

I

I

A

P

F

V

H

I

A

A

V

A

A

L

T

Y

L

I

G

G

G

V

I

A

I

V

T

A

T

P

V

V

N

N

P

D

S

K

Y

Y

T

T

A

E

E

R

E

E

L

L

A

I

Y

N

Q

S

L

L

N

N

D

I

A

S

G

K

A

P

K

T

H

I

L

I

I

F

T

C

I

S

P

K

D

K

L

T

V

L

G

Q

Q

K

A

I

L

L

E

Q

A

V

I

K

G

K

H

K

-

L

S

S

K

Y

V

I

E

K

V

I

F

I

V

I

F

L

G

D

E

S

A

K

A

E

G

D

A

I

T

G

R

G

F

Y

S

Q

V

C

L

L

L

N

E

N

G

F

E

I

G

S

E

Q

I

H

P

S

K

D

V

A

Q

N

I

F

N

N

-

V

-

S

-

N

-

F

-

K

-

P

-

N

-

S

-

F

-

D

P

R

Q

D

E

E

D

Q

L

V

V

A

A

L

L

I

L

M

Y

N

S

S

G

G

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

N

F

L

V

V

A

V

N

R

F

F

H

S

Q

H

F

C

Q

R

N

D

-

P

-

I

-

F

C

G

E

N

P

Q

V

I

S

I

K

P

A

G

D

T

A

A

I

I

I

L

G

T

V

V

L

I

P

P

F

F

F

H

H
|
H

A

G

Y
x
F

G

G

L

M

V

F

M
x
T

L

T

N

L

Y

G

S

Y

L

F

A

T

C

C

G

G

A

F

T

R

V

I

V

V

T

L

M

M

P

H

R

R

F

F

D

E

L

E

E

E

A

L

F

F

V

L

S

K

L

S

I

L

E

Q

K

D

H

Y

K

K

I

V

T

Q

R

S

I

T

H

L

I

L

V

V

P

P

P

T

I

L

L

M

L

A

A

F

L

F

A

A

K

K

Q

S

P

P

I

L

V

V

D

D

K

K

Y

Y

D

D

L

L

S

S

S

N

L

L

R

K

V

E

L

I

T

A

S

S

G

G

A
x
G

A
|
A

P
|
P

L

L

S

S

H

K

Q

E

L

V

I

G

E

E

E

A

C

V

E

A

Q

K

R

R

L

F

T

K

N

L

C

P

V

G

V

I

K

R

Q

Q

A
x
G

Y
|
Y

G
|
G

T
x
L

T
|
T

E

E

T

T

F

T

V

S

T
x
A

T

I

Y

I

T

I

P

T

D

P

E

E

R

G

D

D

K

-

I

V

K

K

P

P

G

G

S

S

V

T

G

G

Q

K

C

V

L

V

P

P

H

F

V

F

E

S

C

A

Q

K

I

V

V

V

N

D

V

L

D

D

T

T

Q

G

Q

K

P

T

L

L

G

G

F

P

N

N

Q

Q

S

R

G

G

E

E

L

L

W

C

V

F

R

K

G

G

P

D

Q

M

I

I

M

M

K

K

G

G

Y

Y

L

V

N

N

P

P

D

E

A

A

T

T

A

K

S

E

T

I

I

I

N

D

R

K

D

D

G

G

W

W

Y

L

H

H

T

S

G

G

D
|
D

I

I

V

G

Y

Y

I

Y

D

D

E

E

D

D

D

G

Y

H

F

F

Y

F

I
|
I

V

V

D

D

R

R

I

L

K

K

E

S

L

L

I

I

K

K

C

Y

N

K

G

G

Y

Y

S

Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

S

V

I

L

L

S

Q

H

H

P

P

A

S

V

I

A

I

D

D

A

A

C

G

V

V

V

T

K

G

S

I

P

P

H

D

P

E

S

D

S

A

G

G

E

E

V

L

P

P

K

A

A

A

F

C

V

V

L

L

K

Q

A

P

A

G

A

K

-

H

-

L

T

T

A

E

Q

K

E

E

I

V

M

I

E

D

F

Y

V

V

A

A

G

S

Q

Q

V

V

A

S

P

S

H

A

K

K

M

R

I

L

R

R

-

G

R

G

L

V

E

R

F

F

V

V

D

D

K

E

I

I

P

P

K

K

S

G

P

S

S

T

G

G

K
|
K

I

I

L

D

R

R

R

K

I

A

L

L

A

R

Q

Q

binding 5'-o-[n-(dehydroluciferyl)-sulfamoyl] adenosine: H243 (= H223), F245 (≠ Y225), T249 (≠ M229), G314 (≠ A294), A315 (= A295), P316 (= P296), G337 (≠ A317), Y338 (= Y318), G339 (= G319), L340 (≠ T320), T341 (= T321), A346 (≠ T326), D420 (= D401), I432 (= I413), K527 (= K505)

6k4dA Ancestral luciferase anclamp in complex with atp and d-luciferin (see paper)
36% identity, 48% coverage: 22:513/1034 of query aligns to 28:535/539 of 6k4dA

query
sites
6k4dA

L

L

Q

K

R

K

A

Y

I

A

N

Q

L

L

A

P

D

G

K

T

P

I

A

A

L

L

I

T

E

D

G

A

L

H

T

T

N

E

R

E

I

N

I

I

T

S

Y

Y

K

A

Q

E

L

L

V

L

E

E

S

L

I

T

R

C

K

R

I

L

A

A

C

E

S

S

L

L

A

K

A

N

R

Y

G

G

F

L

S

K

K

Q

G

N

D

N

V

T

L

I

A

A

I

V

Y

C

S

S

P

E

N

N

I

N

P

L

E

Q

Y

F

A

F

I

I

A

P

F

V

H

I

A

A

V

A

A

L

T

Y

L

I

G

G

G

V

I

A

I

V

T

A

T

P

V

V

N

N

P

D

S

K

Y

Y

T

T

A

E

E

R

E

E

L

L

A

I

Y

N

Q

S

L

L

N

N

D

I

A

S

G

K

A

P

K

T

H

I

L

I

I

F

T

C

I

S

P

K

D

K

L

T

V

L

G

Q

Q

K

A

I

L

L

E

Q

A

V

I

K

G

K

H

K

-

L

S

S

K

Y

V

I

E

K

V

I

F

I

V

I

F

L

G

D

E

S

A

K

A

E

G

D

A

I

T

G

R

G

F

Y

S

Q

V

C

L

L

L

N

E

N

G

F

E

I

G

S

E

Q

I

H

P

S

K

D

V

A

Q

N

I

F

N

N

-

V

-

S

-

N

-

F

-

K

-

P

-

N

-

S

-

F

-

D

P

R

Q

D

E

E

D

Q

L

V

V

A

A

L

L

I

L

M

Y

N

S

S

G

G

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

M

H

L

T

T

H

H

H

K

S

N

F

L

V

V

A

V

N

R

F

F

H

S

Q

H

F

C

Q

R

N

D

-

P

-

I

-

F

C

G

E

N

P

Q

V

I

S

I

K

P

A

G

D

T

A

A

I

I

I

L

G

T

V

V

L

I

P

P

F

F

F

H

H
|
H

A

G

Y
x
F

G

G

L

M

V

F

M
x
T

L

T

N

L

Y

G

S

Y

L

F

A

T

C

C

G

G

A

F

T

R

V

I

V

V

T

L

M

M

P

H

R

R

F

F

D

E

L

E

E

E

A

L

F

F

V

L

S

K

L

S

I

L

E

Q

K

D

H

Y

K

K

I

V

T

Q

R

S

I

T

H

L

I

L

V

V

P

P

P

T

I

L

L

M

L

A

A

F

L

F

A

A

K

K

Q

S

P

P

I

L

V

V

D

D

K

K

Y

Y

D

D

L

L

S

S

S

N

L

L

R

K

V

E

L

I

T

A

S

S

G

G

A
x
G

A
|
A

P
|
P

L

L

S

S

H

K

Q

E

L

V

I

G

E

E

E

A

C

V

E

A

Q

K

R

R

L

F

T

K

N

L

C

P

V

G

V

I

K
x
R

Q

Q

A
x
G

Y
|
Y

G
|
G

T
x
L

T
|
T

E

E

T

T

F

T

V
x
S

T
x
A

T

I

Y

I

T

I

P

T

D

P

E

E

R

G

D

D

K

-

I

V

K

K

P

P

G

G

S

S

V

T

G

G

Q

K

C

V

L

V

P

P

H

F

V

F

E

S

C

A

Q

K

I

V

V

V

N

D

V

L

D

D

T

T

Q

G

Q

K

P

T

L

L

G

G

F

P

N

N

Q

Q

S

R

G

G

E

E

L

L

W

C

V

F

R

K

G

G

P

D

Q

M

I

I

M

M

K

K

G

G

Y

Y

L

V

N

N

P

P

D

E

A

A

T

T

A

K

S

E

T

I

I

I

N

D

R

K

D

D

G

G

W

W

Y

L

H

H

T

S

G

G

D
|
D

I

I

V

G

Y

Y

I

Y

D

D

E

E

D

D

D

G

Y

H

F

F

Y

F

I
|
I

V

V

D

D

R

R

I

L

K

K

E

S

L

L

I

I

K

K

C

Y

N

K

G

G

Y

Y

S

Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

S

V

I

L

L

S

Q

H

H

P

P

A

S

V

I

A

I

D

D

A

A

C

G

V

V

V

T

K

G

S

I

P

P

H

D

P

E

S

D

S

A

G

G

E

E

V

L

P

P

K

A

A

A

F

C

V

V

L

L

K

Q

A

P

A

G

A

K

-

H

-

L

T

T

A

E

Q

K

E

E

I

V

M

I

E

D

F

Y

V

V

A

A

G

S

Q

Q

V

V

A

S

P

S

H

A

K

K

M

R

I

L

R

R

-

G

R

G

L

V

E

R

F

F

V

V

D

D

K

E

I

I

P

P

K

K

S

G

P

S

S

T

G

G

K
|
K

I

I

L

D

R

R

R

K

I

A

L

L

A

R

Q

Q

binding [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4S)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate: H243 (= H223), F245 (≠ Y225), T249 (≠ M229), G314 (≠ A294), A315 (= A295), P316 (= P296), G337 (≠ A317), Y338 (= Y318), G339 (= G319), L340 (≠ T320), T341 (= T321), S345 (≠ V325), A346 (≠ T326), D420 (= D401), I432 (= I413), K527 (= K505)
binding (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid: F245 (≠ Y225), R335 (≠ K315), G337 (≠ A317), G339 (= G319), L340 (≠ T320), A346 (≠ T326)

7kydA Drosophila melanogaster long-chain fatty-acyl-coa synthetase cg6178 (see paper)
35% identity, 48% coverage: 15:513/1034 of query aligns to 24:531/534 of 7kydA

query
sites
7kydA

Q

R

P

S

L

L

T

G

E

Q

F

Y

V

I

L

L

Q

D

R

K

A

Y

I

K

N

S

L

F

A

G

D

D

K

R

P

T

A

V

L

L

I

V

E

D

G

A

L

V

T

N

N

G

R

V

I

E

I

Y

T

S

Y

A

K

S

Q

F

L

M

V

H

E

K

S

S

I

I

R

V

K

R

I

L

A

A

C

Y

S

I

L

L

A

Q

A

K

R

L

G

G

F

V

S

K

K

Q

G

N

D

D

V

V

L

V

A

G

I

L

Y

S

S

S

P

E

N

N

I

S

P

V

E

N

Y

F

A

A

I

L

A

A

F

M

H

F

A

A

V

G

A

L

T

A

L

V

G

G

G

A

I

T

I

V

T

A

T

P

V

L

N

N

P

V

S

T

Y

Y

T

S

A

D

E

R

E

E

L

V

A

D

Y

H

Q

A

L

I

N

N

D

L

A

S

G

K

A

P

K

K

H

I

L

I

I

F

T

A

I

S

P

K

D

I

L

T

V

I

G

D

Q

R

A

V

L

A

E

K

A

V

I

A

G

S

H

K

S

N

K

K

V

-

E

-

V

-

F

F

V

V

F

K

G

G

E

I

A

I

A

A

-

L

-

S

G

G

A

T

T

S

R

K

-

K

-

F

-

K

-

N

-

I

-

Y

-

D

F

L

S

K

V

E

L

L

L

M

E

E

G

D

E

E

G

K

-

F

-

K

-

T

-

Q

-

P

E

D

I

F

P

T

K

S

V

P

Q

A

I

A

N

N

P

K

Q

D

E

E

D

D

L

V

V

S

A

L

L

I

L

V

Y

C

S

S

G

G

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

Q

H

L

T

T

H

Q

H

M

S

N

F

L

V

L

A

A

N

T

F

L

H

D

Q

S

F

-

Q

P

N

T

C

V

E

I

P

P

V

M

S

E

K

E

A

V

D

-

A

T

I

L

G

T

V

V

L

I

P

P

F

W

F

F

H
|
H

A

A

Y
x
F

G

G

L

C

V

L

M

T

L

L

N

I

Y

T

S

T

L

A

A

C

C

V

G

G

A

A

T

R

V

L

V

V

T

Y

M

L

P

P

R

K

F

F

D

E

L

E

E

K

A

L

F

F

V

L

S

S

L

A

I

I

E

E

K

K

H

Y

K

R

I

V

T

M

R

M

I

A

H

F

I

M

V

V

P

P

I

L

L

M

L

V

A

F

L

L

A

A

K

K

Q

H

P

P

I

I

V

V

D

D

K

K

Y

Y

D

D

L

L

S

S

L

L

R

M

V

V

L

L

T

L

S

C

G

G

A
|
A

P
|
P

L

L

S

S

H

R

Q

E

L

T

I

E

E

D

E

Q

C

I

E

K

Q

E

R

R

L

I

T

G

N

V

C

P

V

F

V

I

K

R

Q

Q

A
x
G

Y
|
Y

G
|
G

T
x
L

T
x
S

E

E

T

S

F

T

V

L

T
x
S

T

V

Y

L

T

V

P

Q

D

N

E

D

R

-

D

E

K

F

I

C

K

K

P

P

G

G

S

S

V

V

G

G

Q

V

C

L

L

K

P

V

H

G

V

I

E

Y

C

A

Q

K

I

V

V

I

N

D

V

P

D

D

T

T

Q

G

Q

K

P

L

L

L

G

G

F

A

N

N

Q

E

S

R

G

G

E

E

L

L

W

C

V

F

R

K

G

G

P

D

Q

G

I

I

M

M

K

K

G

G

Y

Y

L

I

N

G

N

D

P

T

D

K

A

S

T

T

A

Q

S

T

T

A

I

I

N

-

R

K

D

D

G

G

W

W

Y

L

H

H

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

Y

D

D

E

D

D

D

D

F

Y

E

F

F

Y

F

I
|
I

V

V

D

D

R

R

I

I

K

K

E

E

L

L

I

I

K

K

C

Y

N

K

G

G

Y

Y

S

Q

I

V

A

P

P

P

A

A

E

E

L

I

E

E

A

A

V

L

L

L

S

T

H

N

P

D

A

K

V

I

A

K

D

D

A

A

C

A

V

V

V

I

K

G

S

K

P

P

H

D

P

E

S

E

S

A

G

G

E

E

V

L

P

P

K

L

A

A

F

F

V

V

L

K

K

Q

A

A

A

N

A

V

-

Q

-

L

T

T

A

E

Q

N

E

E

I

V

M

I

E

Q

F

F

V

V

A

N

G

D

Q

N

V

A

A

S

P

P

H

A

K

K

M

R

I

L

R

R

-

G

R

G

L

V

E

I

F

F

V

V

D

D

K

E

I

I

P

P

K

K

S

N

P

P

S

S

G

G

K

K

I

I

L

L

R

R

I

I

L

L

A

R

Q

E

binding 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine: H240 (= H223), F242 (≠ Y225), A311 (= A294), A312 (= A295), P313 (= P296), G334 (≠ A317), Y335 (= Y318), G336 (= G319), L337 (≠ T320), S338 (≠ T321), S343 (≠ T326), D416 (= D401), I428 (= I413)

A0A1U8QWA2 Glycine betaine reductase ATRR; Nonribosomal peptide synthetase-like protein ATRR; EC 1.2.1.-; EC 1.1.1.- from Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (Aspergillus nidulans) (see paper)
28% identity, 95% coverage: 44:1024/1034 of query aligns to 35:1009/1270 of A0A1U8QWA2

query
sites
A0A1U8QWA2

T
|
T

Y
|
Y

K
x
A

Q
x
E

L
|
L

V
x
D

E
x
K

S
x
E

I
x
V

R
x
E

K
x
E

I
x
L

A
x
S

C
x
R

S
x
R

L
|
L

A
x
R

A
x
S

R
x
Y

G
|
G

F
x
V

S
|
S

K
x
R

G
x
D

D
x
S

V
x
L

L
x
V

A
x
G

I
x
V

Y
x
L

S
x
L

P
|
P

N
x
R

I
x
S

P
x
A

E
x
H

Y
x
F

A
x
V

I
|
I

A
|
A

F
x
C

H
x
L

A
|
A

V
x
A

A
x
L

T
x
R

L
x
A

G
|
G

I
x
A

I
x
F

T
x
L

T
x
V

V
x
L

N
x
E

P
x
L

S
x
A

Y
|
Y

T
x
P

A
x
P

E
x
D

E
x
L

L
|
L

A
|
A

Y
x
D

Q
x
V

L
|
L

N
x
E

D
|
D

A
|
A

G
x
T

A
x
P

K
x
A

H
x
V

L
x
V

I
x
V

T
|
T

I
x
H

P
x
R

D
x
S

L
x
E

V
x
T

G
|
G

Q
x
K

A
x
I

L
x
K

E
x
G

A
x
S

I
x
V

G
x
P

H
x
V

S
x
I

K
x
S

V
x
L

E
x
D

E
|
E

V
x
P

F
x
P

V
|
V

F

-

G

-

E
x
D

A
|
A

A
x
N

G
|
G

A
x
H

T
|
T

R

-

F

-

S

-

V

-

L

-

L
x
V

E
|
E

G

-

E
x
P

G
|
G

E
x
P

I
x
L

P
|
P

K

-

V

-

Q

-

I
x
V

N
x
D

P
x
D

Q
x
D

E
x
L

D
|
D

L
x
R

V
x
L

A
|
A

L
x
F

L
x
V

-
x
S

Y
|
Y

S
|
S

G
|
G

T
|
T

G
|
G

M
x
K

P
|
P

K
|
K

G
|
G

V
x
I

M
x
A

H
x
N

T
x
P

H
|
H

H
x
R

S
x
A

F
x
P

V
|
V

A
x
L

N
x
S

F
x
Y

H
x
N

Q
x
L

F
x
R

Q
x
F

N
x
G

C
x
V

E
x
Q

P
x
D

V
x
L

S
x
Q

K
x
P

A
x
G

D
|
D

A
x
R

I
x
V

I
x
A

G

-

V

-

L

-

P

-

F

-

F
x
C

H
x
N

A
x
V

Y
x
F

G
x
F

L
x
I

V
x
W

M
x
E

L
x
I

N
x
L

Y
x
R

S
x
P

L
|
L

A
x
I

C
x
R

G
|
G

A
|
A

T
|
T

V
|
V

T
x
A

M
x
V

P
|
P

-
x
D

-
x
H

R
x
S

F
x
Y

D
|
D

L
x
P

E
x
A

A
|
A

F
x
L

V
|
V

S
x
D

L
|
L

I
x
L

E
x
A

K
x
S

H
x
R

K
x
H

I
|
I

T
|
T

R
x
E

I
x
T

H
x
L

I
x
M

V
x
T

P
|
P

P
x
T

I
x
L

L
|
L

L
x
A

A
x
T

L
x
I

A
x
L

K
x
S

Q
x
R

P
x
H

I
x
S

V
x
D

D
x
I

K
x
G

Y
x
A

D
x
R

L
|
L

S
x
P

S
x
E

L
|
L

R
|
R

V
x
T

L
|
L

T
x
W

S
x
L

G
x
N

A
x
G

A
x
E

P
x
V

L
x
V

S
x
T

H
x
T

Q
x
D

L
|
L

I
x
A

E
x
R

C
x
A

E
x
I

Q
x
R

R
x
A

L
|
L

T
x
P

N
|
N

C
x
T

V
x
R

V
x
L

K
x
L

Q
x
N

A
x
C

Y
|
Y

G
x
S

T
x
A

T
x
C

E
|
E

T
|
T

F
x
H

-
x
E

-
x
I

-
x
A

-
x
C

-
x
G

-
x
D

V
x
I

T
x
K

T
x
E

Y
x
I

T
x
V

P
x
S

D
|
D

E
|
E

R
x
S

D
x
Q

K
x
Y

I
x
C

K

-

P

-

G

-

S
x
P

V
|
V

G
|
G

Q
x
P

C
x
L

L
|
L

P
x
D

H
x
P

V
x
K

E
x
H

C
x
A

Q
x
Y

I
|
I

V
|
V

N
|
N

V

-

D
x
E

T
x
Q

Q
x
G

Q
x
E

P
x
K

L
x
V

G
x
E

F
x
E

N
x
G

Q
x
V

S
|
S

G
|
G

E
|
E

L
|
L

W
x
C

V
|
V

R
x
G

G
|
G

P
|
P

Q
x
M

I
x
L

M
x
A

K
x
R

G
|
G

Y
|
Y

L
x
I

N
|
N

N
x
R

P
|
P

D
x
E

A
x
T

T
|
T

A
|
A

S
x
K

T
x
A

I
x
F

N
x
I

R
x
P

D
|
D

G
x
P

W
x
F

-
x
S

-
x
N

-
x
S

-
x
P

-
x
G

-
x
A

-
x
V

-
x
M

Y
|
Y

H
x
R

T
|
T

G
|
G

D
|
D

I
x
R

V
x
A

Y
x
R

I
x
M

D
x
L

E
x
P

D
x
S

D
x
G

Y
x
L

F
x
L

Y
x
E

I
|
I

V
x
T

D
x
G

R
|
R

I
x
V

K
x
G

E
x
A

L
x
M

I
|
I

K
|
K

C
x
L

N
x
R

G
|
G

Y
|
Y

S
|
S

I
x
V

A
x
V

P

P

A

G

E

K

L

V

E

E

A

N

V

D

L

I

L

V

S

K

H

H

P

L

A

A

V

V

A

R

D

Q

A

C

C

A

V

V

K

A

S

H

P

G

H

E

P

G

S

L

S

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G

R

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V

L

P

V

K

A

A

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F

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V

V

V

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L

D

K

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A

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A

H

A

S

T

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A

E

Q

R

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P

I

T

M

V

E

E

F

I

V

N

A

S

G

S

Q

G

V

H

A

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-

G

-

A

-

R

-

A

-

L

-

T

-

K

-

F

-

L

-

A

H

H

K

Y

M

M

I

I

R

P

R

A

L

L

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W

F

V

-

Q

V

V

D

D

K

E

I

L

P

P

K

T

S

H

P

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-

V

S

S

G

G

K

K

I

I

-

D

L

L

R

K

R

R

I

L

L

P

A

P

Q

P

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T

L

E

T

V

N

L

I

A

K

N

A

G

A

N

S

G

S

K

D

K

E

E

Q

D

P

P

L

I

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-

Q

-

R

-

L

-

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-

F

-

L

-

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-

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G

L

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D

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D

D

G

-

S

-

L

-

G

-

Q

-

R

-

Q

-

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-

L

-

I

I

A

A

Y

A

I

I

R

W

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A

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V

F

A

V

L

K

K

V

V

L

-

G

-

I

-

N

-

T

P

S

K

Q

A

N

T

L

L

D

K

I

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E

K

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N

L

F

H

F

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D

L

L

R

G

L

G

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H

S

S

L

L

M

S

N

I

I

A

D

D

L

L

K

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N

S

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R

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L

D

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K

L

F

G

G

V

F

D

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P

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M

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L

L

L

A

G

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N

N

S

S

N

T

I

L

N

S

Q

G

L

H

V

L

N

D

L

T

L

V

L

-

Q

-

L

-

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-

A

-

K

-

N

-

T

R

I

A

I

I

S

R

K

D

K

G

S

H

S

T

A

A

E

A

L

V

A

Q

T

A

D

D

L

L

N

P

S

A

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V

V

L

V

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L

T

D

D

S

A

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T

I

L

F

D

P

E

E

E

Y

I

P

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S

E

D

S

A

F

K

V

I

-

C

-

S

-

L

T

T

E

D

P

A

A
x
K

A
x
T

I
x
V

L
|
L

T
|
T

G
|
G

A
x
V

T
|
T

G
|
G

F
|
F

L
|
L

G
|
G

A
|
A

F
|
F

L
|
L

Q
x
K

E
x
D

L
|
L

L
x
V

L
x
D

K
x
S

T
|
T

Q
x
S

A
|
A

D
x
H

V
x
I

Y
x
I

C
|
C

L
|
L

V
|
V

R
|
R

-
x
F

-
x
N

-
x
E

-
x
P

-
x
E

S
x
D

T
x
D

D
|
D

A
x
Q

R
x
P

S
x
G

G
|
G

K
x
V

M
x
A

R
|
R

I
|
I

Q
x
R

N
x
R

N
|
N

L
|
L

E
x
L

S
x
D

Y
x
L

G
|
G

I
x
L

W
|
W

H
x
N

E
x
D

D
x
S

F
x
I

A
x
M

E
|
E

R
|
R

I
x
V

I
x
E

P
x
I

I
x
L

L
x
P

G
|
G

D
x
N

L
|
L

S
|
S

Q
x
R

L
x
S

M
x
R

L
x
F

G
|
G

L
|
L

S
x
T

L
x
P

Q
x
D

D
x
A

F
|
F

Q
|
Q

K
x
E

M
x
L

S
x
A

S
x
Q

I
x
R

I
x
V

D
|
D

T
x
V

I
|
I

Y
x
V

H
|
H

N
x
A

A
|
A

W
x
S

I
x
V

N
|
N

Y
x
L

V
|
V

Y
|
Y

P
|
P

Y
|
Y

S
x
A

A
|
A

L
|
L

K
x
R

P
x
A

T
x
A

N
|
N

I
x
V

L
x
G

G
|
G

T
|
T

Q
x
R

E
|
E

I
|
I

L
|
L

R
|
R

L
|
L

A
|
A

S
|
S

R
x
Q

V
x
G

K
x
G

I
x
A

K
x
T

P

-

V
|
V

H
x
Q

Y
|
Y

I
x
V

S
|
S

T
|
T

I
x
N

A
x
G

V
|
V

F
x
L

E

-

S

-

P
|
P

A
x
P

Y
x
S

W
x
G

G
x
E

K
|
K

V
x
G

V
x
W

T
x
P

E
|
E

S
x
D

D
x
T

Q
x
M

L
|
L

D
|
D

H
x
M

S
x
K

E
x
D

-
x
V

G
x
P

M
x
T

K
|
K

L
|
L

-
x
L

-
x
D

A
x
G

Y
|
Y

S
x
G

Q
|
Q

S
x
T

K
|
K

W
|
W

V
|
V

A
|
A

E
|
E

K
x
Q

L
|
L

V
|
V

M
x
L

L
x
E

A
|
A

S
x
G

D
x
R

R
|
R

G
|
G

I
x
L

P
|
P

V
|
V

S
x
R

I
x
V

Y
x
H

R
|
R

S
x
I

P
x
G

F
x
T

I
x
V

S
|
S

G
|
G

H
|
H

S
|
S

Q
|
Q

T
x
S

G
|
G

A
|
A

W
x
A

Y
x
N

K
x
A

D
x
W

D
|
D

V
x
L

I
x
L

C
x
T

R
x
A

T
x
L

I
|
I

K
x
V

G
x
E

C
x
S

I
|
I

Q
x
K

I
x
L

G
|
G

S
x
K

M
x
Y

T
x
P

D
|
D

I
x
V

T
x
E

D
x
G

-
x
W

T
x
R

L
x
A

D
x
E

L
x
M

A
x
T

P
|
P

V
|
V

D
|
D

Y
x
F

L
x
V

S
|
S

Q
x
K

S
x
A

I
|
I

V
x
I

Y
x
H

L
|
L

S
x
A

Q
x
N

Q
|
Q

K
x
T

D
x
A

S
x
V

L
x
E

G
x
Q

K
x
T

A
x
V

F
|
F

H
|
H

L
x
I

N
x
G

N
x
D

P
|
P

Q
x
D

S
x
P

I
x
V

S
x
N

W
x
T

R
|
R

E
x
S

L
x
V

T
x
F

D
x
E

F
x
D

I
x
L

R
x
K

S
x
T

L
|
L

G
|
G

Y
|
Y

Q
x
P

I
x
T

E
|
E

H
x
P

I
x
L

A
x
S

Y
x
W

H
x
D

D
|
D

W
|
W

Q
x
V

T
x
A

Q

L

L

W

N

T

N

-

S

-

V

-

R

-

S

S

Q

Q

E

R

N

G

P

H

L

V

Y

K

H

G

L

G

L

D

P

G

F

G

Y

F

Q

T

K

V

H

D

Y

I

Q

L

Q

R

S

S

T

G

D

M

P

P

K

S

I

I

S

E

C

F

L

L

A

R

T

G

Q

I

N

V

A

V

L

L

T

D

V

N

S

S

S

A

I

T

R

R

C

P

-

I

-

R

-

E

-

V

-

E

-

R

P

P

P

K

V

V

N

D

E

R

Q

F

L

L

N

E

T

T

Y

Y

F

T

S

R

Y

H

F

W

L

F

R

A

S

R

G

G

W

W

L

L

643:937 (vs. 667:955, 39% identical) Carboxylic acid reductase domain R1
Y812 (= Y831) mutation to F: Abolishes overall carboxylic acid reductase activity but does nor affect aldehyde reductase activity.

Sites not aligning to the query:

14:418 Adenylation (A) domain
1026:1256 Aldehyde reductase domain R2
1036 G→A: Compromises binding of the cosubstrate NADPH to aldehyde reductase domain R2. Decreases the aldehyde reductase activity by 4,000-fold; when associated with F-1178.
1178 Y→F: Does not substantially affect carboxylic acid reductase activity but results to a 150-fold loss of aldehyde reductase activity and the accumulation of glycine betaine aldehyde intermediate. Further decreases the aldehyde reductase activity by 4,000-fold; when associated with F-1178.

2d1sA Crystal structure of the thermostable japanese firefly luciferase complexed with high-energy intermediate analogue (see paper)
42% identity, 34% coverage: 165:513/1034 of query aligns to 180:537/539 of 2d1sA

query
sites
2d1sA

V

V

Q

E

I

V

N

D

P

R

Q

K

E

E

D

Q

L

V

V

A

A

L

L

I

L

M

Y

N

S
|
S

G

G

T

S

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

Q

H

L

T

T

H

H

H

E

S

N

F

I

V

V

A

T

N
x
R

F

F

H

S

Q

H

F

A

Q

R

N

D

-

P

-

I

-

Y

C

G

E

N

P

Q

V

V

S

S

K

P

A

G

D

T

A

A

I

V

I

L

G

T

V

V

L

V

P

P

F

F

F

H

H
|
H

A

G

Y
x
F

G

G

L

M

V

F

M
x
T

L

T

N

L

Y

G

S

Y

L

L

A

I

C

C

G

G

A

F

T

R

V

V

T

M

M

L

P

T

R

K

F

F

D

D

L

E

E

E

A

T

F

F

V

L

S

K

L

T

I

L

E

Q

K

D

H

Y

K

K

I

C

T

T

R

S

I

V

H
x
I

I

L

V

V

P

P

P

T

I

L

L

F

L

A

A

I

L

L

A

N

K

K

Q

S

P

E

I

L

V

L

D

N

K

K

Y

Y

D

D

L

L

S

S

S

N

L

L

R

V

V

E

L

I

T

A

S

S

G

G

A
x
G

A
|
A

P
|
P

L

L

S

S

H

K

Q

E

L

V

I

G

E

E

E

A

C

V

E

A

Q

R

R

R

L

F

T

N

N

L

C

P

V

G

V

V

K

R

Q
|
Q

A
x
G

Y
|
Y

G
|
G

T
x
L

T
|
T

E
|
E

T

T

F

T

-
x
S

V
x
A

T

I

Y

I

T

T

P

P

D

E

E

G

R

D

D

D

K

K

I

-

K

-

P

P

G

G

S

A

V

S

G

G

Q

K

C

V

L

V

P

P

H

L

V

F

E

K

C

A

Q

K

I

V

V

I

N

D

V

L

D

D

T

T

Q

K

P

S

L

L

G

G

F

P

N

N

Q

R

S

R

G

G

E

E

L

V

W

C

V

V

R

K

G

G

P

P

Q

M

I

L

M

M

K

K

G

G

Y

Y

L

V

N

N

P

P

D

E

A

A

T

T

A

K

S

E

T

L

I

I

N

D

R

E

D

E

G

G

W

W

Y

L

H

H

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

Y

D

D

E

E

D

E

D

K

Y

H

F

F

Y

F

I

I

V

V

D

D

R
|
R

I

L

K

K

E

S

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

Y

S
x
Q

I

V

A

P

P

P

A

A

E

E

L

L

E

E

A

S

V

V

L

L

S

Q

H

H

P

P

A

S

V

I

A

F

D

D

A

A

C

G

V

V

V

A

K

G

S

V

P

P

H

D

P

P

S

V

S

A

G

G

E

E

V

L

P

P

K

G

A

A

F

V

V

V

L

L

K

E

A

S

A

G

A

K

-

N

-

M

T

T

A

E

Q

K

E

E

I

V

M

M

E

D

F

Y

V

V

A

A

G

S

Q

Q

V

V

A

S

P

N

H

A

K

K

M

R

I

L

R

R

-

G

R

G

L

V

E

R

F

F

V

V

D

D

K

E

I

V

P

P

K

K

S

G

P

L

S

T

G

G

K
|
K

I

I

-

D

-

G

-

R

-

A

L

I

R

R

R

E

I

I

L

L

A

K

Q

K

active site: S194 (= S179), R214 (≠ N199), H241 (= H223), T339 (= T321), E340 (= E322), K439 (= K422), Q444 (≠ S427), K525 (= K505)
binding 5'-o-[n-(dehydroluciferyl)-sulfamoyl] adenosine: S194 (= S179), S195 (= S180), H241 (= H223), F243 (≠ Y225), T247 (≠ M229), I282 (≠ H264), G312 (≠ A294), A313 (= A295), P314 (= P296), Q334 (= Q316), G335 (≠ A317), Y336 (= Y318), G337 (= G319), L338 (≠ T320), T339 (= T321), S343 (vs. gap), A344 (≠ V325), D418 (= D401), R433 (= R416), K525 (= K505)

2d1rA Crystal structure of the thermostable japanese firefly luciferase complexed with oxyluciferin and amp (see paper)
42% identity, 34% coverage: 165:513/1034 of query aligns to 180:537/539 of 2d1rA

query
sites
2d1rA

V

V

Q

E

I

V

N

D

P

R

Q

K

E

E

D

Q

L

V

V

A

A

L

L

I

L

M

Y

N

S
|
S

G

G

T

S

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

Q

H

L

T

T

H

H

H

E

S

N

F

I

V

V

A

T

N
x
R

F

F

H

S

Q

H

F

A

Q

R

N

D

-

P

-

I

-

Y

C

G

E

N

P

Q

V

V

S

S

K

P

A

G

D

T

A

A

I

V

I

L

G

T

V

V

L

V

P

P

F

F

F

H

H
|
H

A

G

Y
x
F

G

G

L

M

V

F

M
x
T

L

T

N

L

Y

G

S

Y

L

L

A

I

C

C

G

G

A

F

T

R

V

V

T

M

M

L

P

T

R

K

F

F

D

D

L

E

E

E

A

T

F

F

V

L

S

K

L

T

I

L

E

Q

K

D

H

Y

K

K

I

C

T

T

R

S

I

V

H

I

I

L

V

V

P

P

P

T

I

L

L

F

L

A

A

I

L

L

A

N

K

K

Q

S

P

E

I

L

V

L

D

N

K

K

Y

Y

D

D

L

L

S

S

S

N

L

L

R

V

V

E

L

I

T

A

S

S

G

G

A
x
G

A
|
A

P
|
P

L

L

S

S

H

K

Q

E

L

V

I

G

E

E

E

A

C

V

E

A

Q

R

R

R

L

F

T

N

N

L

C

P

V

G

V

V

K

R

Q

Q

A
x
G

Y
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Y

G
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G

T
x
L

T
|
T

E
|
E

T

T

F

T

-

S

V
x
A

T

I

Y

I

T

T

P

P

D

E

E

G

R

D

D

D

K

K

I

-

K

-

P

P

G

G

S

A

V

S

G

G

Q

K

C

V

L

V

P

P

H

L

V

F

E

K

C

A

Q

K

I

V

V

I

N

D

V

L

D

D

T

T

Q

K

P

S

L

L

G

G

F

P

N

N

Q

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S

R

G

G

E

E

L

V

W

C

V

V

R

K

G

G

P

P

Q

M

I

L

M

M

K

K

G

G

Y

Y

L

V

N

N

P

P

D

E

A

A

T

T

A

K

S

E

T

L

I

I

N

D

R

E

D

E

G

G

W

W

Y

L

H

H

T

T

G

G

D
|
D

I

I

V

G

Y

Y

I

Y

D

D

E

E

D

E

D

K

Y

H

F

F

Y

F

I

I

V

V

D

D

R

R

I

L

K

K

E

S

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

Y

S
x
Q

I

V

A

P

P

P

A

A

E

E

L

L

E

E

A

S

V

V

L

L

S

Q

H

H

P

P

A

S

V

I

A

F

D

D

A

A

C

G

V

V

V

A

K

G

S

V

P

P

H

D

P

P

S

V

S

A

G

G

E

E

V

L

P

P

K

G

A

A

F

V

V

V

L

L

K

E

A

S

A

G

A

K

-

N

-

M

T

T

A

E

Q

K

E

E

I

V

M

M

E

D

F

Y

V

V

A

A

G

S

Q

Q

V

V

A

S

P

N

H

A

K

K

M

R

I

L

R

R

-

G

R

G

L

V

E

R

F

F

V

V

D

D

K

E

I

V

P

P

K

K

S

G

P

L

S

T

G

G

K
|
K

I

I

-

D

-

G

-

R

-

A

L

I

R

R

R

E

I

I

L

L

A

K

Q

K

active site: S194 (= S179), R214 (≠ N199), H241 (= H223), T339 (= T321), E340 (= E322), K439 (= K422), Q444 (≠ S427), K525 (= K505)
binding adenosine monophosphate: S194 (= S179), S195 (= S180), H241 (= H223), G312 (≠ A294), A313 (= A295), P314 (= P296), G335 (≠ A317), Y336 (= Y318), G337 (= G319), L338 (≠ T320), T339 (= T321), D418 (= D401), K525 (= K505)
binding 2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5h)-one: H241 (= H223), F243 (≠ Y225), T247 (≠ M229), G335 (≠ A317), G337 (= G319), L338 (≠ T320), A344 (≠ V325)

6q2mA Crystal structure of photinus pyralis luciferase pps6 mutant in complex with dlsa (see paper)
43% identity, 33% coverage: 176:515/1034 of query aligns to 194:542/544 of 6q2mA

query
sites
6q2mA

L

I

L

M

Y

N

S
|
S

G

G

T

S

T

T

G

G

M

L

P

P

K

K

G

G

V

V

M

A

H

L

T

P

H

H

H

R

S

N

F

A

V

C

A

V

N
x
R

F

F

H

S

Q

H

F

C

Q

R

N

D

-

P

-

I

-

F

C

G

E

N

P

Q

V

I

S

I

K

P

A

D

D

T

A

A

I

I

I

L

G

S

V

V

L

V

P

P

F

F

F

H

H
|
H

A

G

Y
x
F

G

G

L

M

V

F

M
x
T

L

T

N

L

Y

G

S

F

L

L

A

I

C

C

G

G

A

F

T
x
R

V

V

T

L

M

M

P

Y

R

R

F

F

D

E

L

E

E

E

A

L

F

F

V

L

S

R

L

T

I

L

E

Q

K

D

H
x
Y

K

K

I

I

T

Q

R

S

I

A

H

L

I

L

V

V

P

P

P

T

I

L

L

F

L

S

A

F

L

F

A

A

K

K

Q

S

P

T

I

L

V

I

D

D

K

K

Y

Y

D

D

L

L

S

S

S

N

L

L

R

H

V

E

L

I

T

A

S

S

G

G

A
x
G

A
|
A

P
|
P

L

L

S

S

H

K

Q

E

L

V

I

G

E

E

E

A

C

V

E

A

Q

K

R

R

L

F

T

N

N

L

C

P

V

G

V

I

K

R

Q

Q

A
x
G

Y
|
Y

G
|
G

T
x
L

T
|
T

E
|
E

T

T

F

T

-
x
S

V
x
A

T

I

T

L

Y

I

T

T

P

P

D

N

E

G

R

D

D

D

K

K

I

-

K

-

P

P

G

G

S

A

V

V

G

G

Q

K

C

V

L

V

P

P

H

F

V

F

E

E

C

A

Q

K

I

V

V

V

N

D

V

L

D

D

T

T

Q

G

Q

K

P

T

L

L

G

G

F

V

N

N

Q

Q

S

R

G

G

E

E

L

L

W

C

V

V

R

R

G

G

P

P

Q

M

I

I

M

M

K

S

G

G

Y

Y

L

V

N

N

P

P

D

E

A

A

T

T

A

N

S

A

T

L

I

I

N

D

R

K

D

D

G

G

W

W

Y

L

H

H

T

S

G

G

D
|
D

I

I

V

A

Y

Y

I

W

D

D

E

E

D

D

D

E

Y

H

F

F

Y

F

I

I

V

V

D

D

R

R

I

L

K

K

E

S

L

L

I

I

K
|
K

C

Y

N

K

G

G

Y

Y

S
x
Q

I

V

A

A

P

P

A

A

E

E

L

L

E

E

A

S

V

I

L

L

S

Q

H

H

P

P

A

N

V

I

A

F

D

D

A

A

C

G

V

V

V

A

K

G

S

L

P

P

H

D

P

D

S

D

S

A

G

G

E

E

V

L

P

P

K

A

A

A

F

V

V

V

L

L

K

E

A

H

A

G

A

K

T

T

A

M

-

T

-

E

Q

K

E

E

I

I

M

V

E

D

F

Y

V

V

A

A

G

S

Q

Q

V

V

A

T

P

T

H

A

K

K

M

K

I

L

R

R

-

G

R

G

L

V

E

V

F

F

V

V

D

D

K

E

I

V

P

P

K

K

S

G

P

L

S

T

G

G

K
|
K

I

L

-

D

-

A

-

R

-

K

L

I

R

R

R

E

I

I

L

L

A

I

Q

K

Q

A

E

K

active site: S197 (= S179), R217 (≠ N199), H244 (= H223), T342 (= T321), E343 (= E322), K442 (= K422), Q447 (≠ S427), K528 (= K505)
binding (2S,5S)-hexane-2,5-diol: R260 (≠ T239), Y279 (≠ H258)
binding 5'-o-[n-(dehydroluciferyl)-sulfamoyl] adenosine: S198 (= S180), H244 (= H223), F246 (≠ Y225), T250 (≠ M229), G315 (≠ A294), A316 (= A295), P317 (= P296), G338 (≠ A317), Y339 (= Y318), G340 (= G319), L341 (≠ T320), T342 (= T321), S346 (vs. gap), A347 (≠ V325), D421 (= D401), K528 (= K505)

Sites not aligning to the query:

binding (2S,5S)-hexane-2,5-diol: 18, 19, 186, 187

Query Sequence

>WP_012412551.1 NCBI__GCF_000020025.1:WP_012412551.1
MIFGSLYPDIPIPKQPLTEFVLQRAINLADKPALIEGLTNRIITYKQLVESIRKIACSLA
ARGFSKGDVLAIYSPNIPEYAIAFHAVATLGGIITTVNPSYTAEELAYQLNDAGAKHLIT
IPDLVGQALEAIGHSKVEEVFVFGEAAGATRFSVLLEGEGEIPKVQINPQEDLVALLYSS
GTTGMPKGVMHTHHSFVANFHQFQNCEPVSKADAIIGVLPFFHAYGLVMLNYSLACGATV
VTMPRFDLEAFVSLIEKHKITRIHIVPPILLALAKQPIVDKYDLSSLRVLTSGAAPLSHQ
LIEECEQRLTNCVVKQAYGTTETFVTTYTPDERDKIKPGSVGQCLPHVECQIVNVDTQQP
LGFNQSGELWVRGPQIMKGYLNNPDATASTINRDGWYHTGDIVYIDEDDYFYIVDRIKEL
IKCNGYSIAPAELEAVLLSHPAVADACVVKSPHPSSGEVPKAFVVLKAAATAQEIMEFVA
GQVAPHKMIRRLEFVDKIPKSPSGKILRRILAQQELTNIKAASSDEQPLEQRLEFLEQLD
DGSLGQRQELLIAYIREQFVKVLGINTSQNLDIEKPLHELRLDSLMNIDLKNRIDTELGV
DIPIDMLLGNSNINQLVNLLLQQLTAKNTIISKKSSAELATDLNSEVVLDSTIFPEYPSE
SFVTEPAAILLTGATGFLGAFLLQELLLKTQADVYCLVRSTDARSGKMRIQNNLESYGIW
HEDFAERIIPILGDLSQLMLGLSLQDFQKMSSIIDTIYHNAAWINYVYPYSALKPTNILG
TQEILRLASRVKIKPVHYISTIAVFESPAYWGKVVTESDQLDHSEGMKLAYSQSKWVAEK
LVMLASDRGIPVSIYRSPFISGHSQTGAWYKDDVICRTIKGCIQIGSMTDITDTLDLAPV
DYLSQSIVYLSQQKDSLGKAFHLNNPQSISWRELTDFIRSLGYQIEHIAYHDWQTQLNNS
VRSQENPLYHLLPFYQKHYQQSTDPKISCLATQNALTVSSIRCPPVNEQLLNTYFSYFLR
SGWLGVSLPSNKLA

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory