SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_050464609.1 NCBI__GCF_001189915.1:WP_050464609.1 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)

U3KRF2 3-dehydroquinate synthase, chloroplastic; EC 4.2.3.4 from Actinidia chinensis var. chinensis (Chinese soft-hair kiwi) (see paper)
57% identity, 64% coverage: 184:544/561 of query aligns to 58:427/445 of U3KRF2

query
sites
U3KRF2

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N122 (= N243) binding NAD(+)
DGE 153:155 (= DGE 272:274) binding NAD(+)
K158 (= K277) binding NAD(+)
GGVIGD 186:191 (= GGVIGD 305:310) binding NAD(+)
TT 211:212 (= TT 330:331) binding NAD(+)
K224 (= K343) binding NAD(+)
K233 (= K352) binding NAD(+)
TLNT 251:254 (≠ TLHT 370:373) binding NAD(+)
K308 (= K427) binding NAD(+)

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
60% identity, 61% coverage: 205:544/561 of query aligns to 4:347/365 of 3zokA

query
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3zokA

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active site: R122 (= R321), K144 (= K343), E186 (= E385), K228 (= K427), E238 (= E437), R242 (= R441), N246 (= N445), H249 (= H448), H253 (= H452), H266 (= H465)
binding glycine: K144 (= K343), K228 (= K427), R242 (= R441)
binding nicotinamide-adenine-dinucleotide: T44 (≠ I245), V45 (= V246), D73 (= D272), E75 (= E274), K78 (= K277), G106 (= G305), G107 (= G306), V108 (= V307), D111 (= D310), T131 (= T330), T132 (= T331), M134 (≠ L333), D138 (= D337), S139 (= S338), K144 (= K343), K153 (= K352), T174 (= T373), L175 (= L374), E179 (= E378), H266 (= H465)

Q9KNV2 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
53% identity, 63% coverage: 205:558/561 of query aligns to 4:358/361 of Q9KNV2

query
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Q9KNV2

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N41 (= N243) binding NAD(+)
DGEQYK 70:75 (≠ DGEGEK 272:277) binding NAD(+)
GVIGD 104:108 (= GVIGD 306:310) binding NAD(+)
TT 128:129 (= TT 330:331) binding NAD(+)
K141 (= K343) binding NAD(+)
KN 150:151 (= KN 352:353) binding NAD(+)
CLTT 168:171 (≠ TLHT 370:373) binding NAD(+)

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
57% identity, 61% coverage: 205:544/561 of query aligns to 5:337/355 of 5eksA

query
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5eksA

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G

K

K

N

N

M

M

I

L

G

G

A

A

F

F

Y

Q

Q

Q

P

P

Q

Q

A

V

V

V

L

L

A

A

D

D

T

M

A

A

T

Q

L

L

H

N

T
|
T

L
|
L

P

P

P

E

R

R

E
|
E

L

L

A

S

A

A

G

G

L

L

A

A

E
|
E

V

V

I

I

K

K

H

Y

G

A

A

L

I

L

I

G

D

D

A

E

P

D

Y

F

F

L

D

V

W

W

I

L

E

E

A

E

N

N

I

M

E

D

Q

G

L

L

V

V

A

A

R

R

D

D

N

A

A

D

A

L

L

L

A

A

Y

E

A

A

I

V

K

Y

R

R

S

S

C

C

E

A

I

H

K
|
K

A

A

E

R

V

I

V

V

R

A

Q

N

D

D

E

E

R

K

E

E

G

-

L

-

R
|
R

A

A

I

L

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

N

S

G

Y

L

L

G

G

Y

Y

G

G

Q

T

W

W

L

L

H
|
H

G

G

E

E

A

A

V

V

G

A

C

T

G

G

M

M

I

V

M

M

A

A

D

D

L

L

S

S

L

Q

R

R

L

L

G

G

F

W

I

I

D

S

A

N

A

E

A

D

K

V

A

A

R

R

L

T

S

K

A

K

L

I

V

I

K

Q

A

R

A

A

G

N

L

L

P

P

T

I

M

S

A

C

P

P

D

Q

L

I

G

P

Q

L

E

D

R

D

W

F

L

L

E

G

L

Y

M

M

Q

A

V

H

D

D

K

K

N

V

E

-

G

-

E

Q

I

L

K

R

F

L

I

V

L

L

I

L

K

K

P

Q

L

L

G

G

T

Q

P

A

L

V

I

I

T

T

active site: R120 (= R321), K142 (= K343), E184 (= E385), K226 (= K427), R237 (= R441), N241 (= N445), H244 (= H448), H248 (= H452), H261 (= H465)
binding magnesium ion: E184 (= E385), H244 (= H448), H261 (= H465)
binding nicotinamide-adenine-dinucleotide: N42 (= N243), V45 (= V246), D71 (= D272), E73 (= E274), K76 (= K277), G104 (= G305), G105 (= G306), V106 (= V307), D109 (= D310), T129 (= T330), T130 (= T331), D136 (= D337), S137 (= S338), K142 (= K343), T172 (= T373), L173 (= L374), E177 (= E378)

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
53% identity, 63% coverage: 205:558/561 of query aligns to 5:357/360 of 3okfA

query
sites
3okfA

L

I

Q

T

V

V

E

N

L

L

G

G

E

E

R

R

S

S

Y

Y

P

P

I

I

T

S

I

I

G

G

H

A

Q

G

L

L

L

F

D

A

N

N

P

P

E

A

L

L

T

S

R

L

H

S

I

A

H

K

G

-

K

Q

R

K

V

V

A

V

I

I

V

V

T

T

N
|
N

D

H

I

T

V

V

G

A

P

P

L
|
L

Y

Y

L

A

E

P

R

A

V

I

S

I

S

S

L

L

R

D

A

H

A

I

G

G

K

C

Q

Q

V

H

T

A

E

L

I

L

V

E

L

L

P

P

D
|
D

G

G

E
|
E

G

Q

E

Y

K
|
K

N

T

W

L

A

E

S

T

L

F

M

N

K

T

I

V

F

M

D

S

V

F

L

L

A

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E

H

Q

N

C

Y

D

S

R

R

K

D

T

V

L

V

V

I

A

A

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L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

T

V

G

G

F

F

A

A

S

C

Y

Y

M

Q

R
|
R

G

G

V

V

P

D

F

F

V

I

Q

Q

V

I

P

P

T
|
T

L

L

L
|
L

S

S

Q

Q

V

V

D
|
D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

V

N

N

H

H

P

P

L

L

G

G

K

K

N

N

M

M

I

I

G

G

A

A

F

F

Y

Y

Q

Q

P

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A

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V

V

L

V

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D

D

T

T

A

D

T

C

L

L

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T

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|
T

L
|
L

P

P

P

A

R

R

E
|
E

L

F

A

A

G

G

L

M

A

A

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|
E

V

V

I

I

K

K

H

Y

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G

A

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I

I

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D

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F

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D

W

W

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L

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N

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M

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L

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D

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L

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Y

Y

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A

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I

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A

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R

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C

C

C

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K
|
K

A

A

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E

V

V

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A

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Q

D

D

E

E

R

K

E

-

G

-

G

G

L

I

R
|
R

A

A

I

L

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

N

A

G

H

L

M

G

G

Y

Y

G

G

Q

N

W

W

L

L

H
|
H

G

G

E

E

A

A

V

V

G

S

C

A

G

G

M

T

I

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M

M

A

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K

L

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A

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L

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G

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D

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L

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K

A

K

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H

L

L

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M

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N

L

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M

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D

K

K

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V

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L

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A

G

G

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E

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F

L

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V

L

L

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K

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L

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G

G

T

T

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A

L

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I

V

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K

H

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A

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P

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Q

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E

A

I

V

L

I

L

A

Q

Q

T

A

I

I

A

E

A

Y

C

C

active site: R120 (= R321), K142 (= K343), E184 (= E385), K226 (= K427), R238 (= R441), N242 (= N445), H245 (= H448), H249 (= H452), H262 (= H465)
binding nicotinamide-adenine-dinucleotide: N42 (= N243), L48 (= L249), D71 (= D272), E73 (= E274), K76 (= K277), G104 (= G305), G105 (= G306), V106 (= V307), D109 (= D310), T129 (= T330), T130 (= T331), L132 (= L333), D136 (= D337), T172 (= T373), L173 (= L374), E177 (= E378)

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
53% identity, 63% coverage: 207:559/561 of query aligns to 7:362/363 of 6llaB

query
sites
6llaB

V

V

E

T

L

L

G

D

E

E

R

R

S

S

Y

Y

P

P

I

I

T

N

I

I

G

A

H

P

Q

S

L

L

L

Y

D

Q

N

Q

P

Q

E

D

L

A

L

F

T

W

R

P

H

L

I

T

H

A

G

G

K

Q

R

R

V

A

A

M

I

I

V

V

T

T

N

N

D

E

I

T

V
x
L

G

A

P

P

L

L

Y

Y

L

L

E

H

R

K

V

I

S

Q

S

T

L

V

L

L

R

E

A

V

A

S

G

G

K

V

Q

K

V

V

T

D

E

S

I

I

V

I

L

L

P

P

D
|
D

G

G

E
|
E

G

Q

E

Y

K
|
K

N

S

W

L

A

F

S

I

L

M

M

N

K

D

I

V

F

F

D

T

V

A

L

L

A

E

E

K

Q

H

C

H

D

N

R

R

K

D

T

T

L

L

V

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

T

T

G

G

F

F

A

A

S

S

Y

Y

M

Q

R
|
R

G

G

V

V

P

R

F

F

V

I

Q

Q

V

V

P

P

T
|
T

L

L

L
|
L

S

S

Q

Q

V

V

D
|
D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

V

N

N

H

H

P

P

L

L

G

G

K

K

N

N

M

M

I

I

G

G

A

A

F

F

Y

Y

Q

Q

P

P

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A

A

S

V

V

L

V

A

I

D

D

T

L

A

D

T

C

L

L

H

K

T
|
T

L
|
L

P

P

P

K

R

R

E
|
E

L

L

A

S

G

G

L

L

A

A

E
|
E

V

V

I

I

K

K

H

Y

G

G

A

I

I

I

I

L

D

D

A

G

P

E

Y

F

F

F

D

S

W

W

I

L

E

E

A

E

N

N

I

I

E

D

Q

A

L

L

V

M

A

A

R

L

D

D

N

N

A

Q

A

A

L

M

A

A

Y

Y

A

C

I

I

K

R

R

R

S

C

C

C

E

E

I

L

K
|
K

A

A

E

Q

V

V

R

A

Q

A

D

D

E

E

R

K

E
|
E

-

T

G

S

G

G

L

L

R
|
R

A

A

I

L

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

N

A

G

E

L

M

G

G

Y

Y

G

G

Q

V

W

W

L

L

H
|
H

G

G

E

E

A

A

V

V

G

A

C

A

G

G

M

M

I

V

M

M

A

A

D

K

L

T

S

A

L

E

R

L

L

I

G

G

F

Q

I

F

D

T

A

P

A

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A

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K

T

A

D

R

R

L

V

S

I

A

A

L

L

V

L

K

K

A

R

A

A

G

E

L

L

P

P

T

V

M

T

A

G

P

P

D

A

L

K

G

M

Q

Q

-

P

E

D

R

D

W

Y

L

L

E

P

L

H

M

M

Q

M

V

R

D

D

K

K

N

V

E

M

G

G

E

K

I

L

K

H

F

L

I

I

L

L

I

P

K

T

P

T

L

I

G

G

-

H

T

S

P

E

L

M

I

R

T

S

H

D

A

V

P

D

Q

A

E

S

I

T

L

V

L

T

Q

A

T

A

I

I

A

S

A

A

C

C

I

I

active site: R121 (= R321), K143 (= K343), E185 (= E385), K227 (= K427), E237 (= E437), R242 (= R441), N246 (= N445), H249 (= H448), H253 (= H452), H266 (= H465)
binding magnesium ion: E185 (= E385), H249 (= H448), H266 (= H465)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V246), D72 (= D272), E74 (= E274), K77 (= K277), G105 (= G305), G106 (= G306), V107 (= V307), D110 (= D310), T130 (= T330), T131 (= T331), L133 (= L333), D137 (= D337), K143 (= K343), T173 (= T373), L174 (= L374), E178 (= E378)

6lk2A Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+, NAD and chlorogenic acid (see paper)
53% identity, 63% coverage: 207:558/561 of query aligns to 7:357/357 of 6lk2A

query
sites
6lk2A

V

V

E

T

L

L

G

D

E

E

R

R

S

S

Y

Y

P

P

I

I

T

N

I

I

G

A

H

P

Q

S

L

L

L

Y

D

Q

N

Q

P

Q

E

D

L

A

L

F

T

W

R

P

H

L

I

T

H

A

G

G

K

Q

R

R

V

A

A

M

I

I

V

V

T

T

N

N

D

E

I

T

V
x
L

G

A

P

P

L

L

Y

Y

L

L

E

H

R

K

V

I

S

Q

S

T

L

V

L

L

R

E

A

V

A

S

G

G

K

V

Q

K

V

V

T

D

E

S

I

I

V

I

L

L

P

P

D
|
D

G

G

E
|
E

G

Q

E

Y

K
|
K

N

S

W

L

A

F

S

I

L

M

M

N

K

D

I

V

F

F

D

T

V

A

L

L

A

E

E

K

Q

H

C

H

D

N

R

R

K

D

T

T

L

L

V

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

T

T

G

G

F

F

A

A

S

S

Y

Y

M

Q

R
|
R

G

G

V

V

P

R

F

F

V

I

Q

Q

V

V

P

P

T
|
T

L

L

L
|
L

S

S

Q

Q

V

V

D
|
D

S
|
S

S

S

V

V

G

G

K
|
K

T

T

G

A

I

V

N

N

H

H

P

P

L

L

G

G

K

K

N

N

M

M

I

I

G

G

A

A

F

F

Y

Y

Q

Q

P

P

Q

A

A

S

V

V

L

V

A

I

D

D

T

L

A

D

T
x
C

L

L

H

K

T
|
T

L
|
L

P
|
P

P

K

R

R

E
|
E

L

L

A

S

G

G

L

L

A

A

E
|
E

V

V

I

I

K

K

H

Y

G

G

A

I

I

I

I

L

D

D

A

G

P

E

Y

F

F

F

D

S

W

W

I

L

E

E

A

E

N

N

I

I

E

D

Q

A

L

L

V

M

A

A

R

L

D

D

N

N

A

Q

A

A

L

M

A

A

Y

Y

A

C

I

I

K

R

R

R

S

C

C

C

E

E

I

L

K
|
K

A

A

E

Q

V

V

R

A

Q

A

D

D

E

E

R

-

E

-

G

-

G

G

L

L

R
|
R

A

A

I

L

L

L

N
|
N

F

L

G

G

H
|
H

T
|
T

F

F

G

G

H
|
H

A

A

I

I

E

E

N

A

G

E

L

M

G

G

Y

Y

G

G

Q

V

W

W

L

L

H
|
H

G

G

E

E

A

A

V

V

G

A

C

A

G

G

M

M

I

V

M

M

A

A

D

K

L

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S

A

L

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R

L

L

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G

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F

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A

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A

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T

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R

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S

I

A

A

L

L

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L

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K

A

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A

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L

L

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P

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M

T

A

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P

D

A

L

K

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M

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Q

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P

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D

R

D

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Y

L

L

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L

H

M

M

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M

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D

K

K

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G

G

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K

H

F

L

I

I

L

L

I

P

K

T

P

T

L

I

G

G

-

H

T

S

P

E

L

M

I

R

T

S

H

D

A

V

P

D

Q

A

E

S

I

T

L

V

L

T

Q

A

T

A

I

I

A

S

A

A

C

C

active site: R121 (= R321), K143 (= K343), E185 (= E385), K227 (= K427), R238 (= R441), N242 (= N445), H245 (= H448), H249 (= H452), H262 (= H465)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D337), E185 (= E385), K227 (= K427), R238 (= R441), N242 (= N445), H245 (= H448), T246 (= T449), H249 (= H452), H262 (= H465)
binding magnesium ion: E185 (= E385), H245 (= H448), H262 (= H465)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V246), D72 (= D272), E74 (= E274), K77 (= K277), G105 (= G305), G106 (= G306), V107 (= V307), D110 (= D310), T130 (= T330), T131 (= T331), L133 (= L333), D137 (= D337), S138 (= S338), C170 (≠ T370), T173 (= T373), L174 (= L374), P175 (= P375), E178 (= E378)

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
49% identity, 58% coverage: 213:540/561 of query aligns to 14:340/359 of Q5NFS1

query
sites
Q5NFS1

S

S

Y

Y

P

N

I

I

T

I

I

V

G

D

H

-

Q

S

L

V

L

L

D

D

N

F

P

S

E

H

L

I

L

L

T

-

R

E

H

Y

I

V

H

T

G

N

K

K

R

Q

V

V

A

L

I

V

V

V

T

T

N
|
N

D

T

I

T

V

V

G

A

P

K

L

L

Y

Y

L

L

E

T

R

K

V

F

S

L

S

A

L

A

L

L

R

-

A

V

A

D

G

D

K

L

Q

D

V

V

T

R

E

T

I

C

V

I

L

L

P

E

D
|
D

G
|
G

E
|
E

G
x
Q

E
x
Y

K
|
K

N

S

W

Q

A

Q

S

S

L

L

M

D

K

K

I

I

F

L

D

S

V

T

L

L

A

E

E

N

Q

H

C

F

D

T

R

R

K

N

T

S

T

T

-

V

L

L

V

V

A

A

L

L

G

G

G
|
G

V
|
V

I
|
I

G
|
G

D
|
D

L

I

T

T

G

G

F

F

A

A

S

I

Y

Y

M

Q

R

R

G

G

V

I

P

D

F

F

V

I

Q

Q

V

I

P

P

T
|
T

L

L

S

S

Q

Q

V

V

D

D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

I

N

N

H

H

P

Q

L

L

G

G

K

K

N

N

M

M

I

I

G

G

A

A

F

F

Y

Y

Q

Q

P

P

Q

K

A

V

V

V

L

Y

A

T

D

S

T

I

A

E

T
x
F

L
x
Y

H
x
K

T
|
T

L

L

P

P

P

Q

R

R

E

E

L

Y

A

I

A

A

G

G

L

M

A

A

E

E

V

V

I

V

K

K

H

Y

G

-

A

A

I

F

I

I

D

S

A

K

P

D

Y

F

F

Y

D

L

W

W

I

L

E

D

A

S

N

N

I

R

E

D

Q

K

L

I

V

L

A

A

R

K

D

D

N

S

A

V

A

T

L

L

A

I

Y

E

A

M

I

V

K

K

R

R

S

S

C

C

E

Q

I

I

K

K

A

A

E

Q

V

V

R

A

Q

M

D

D

E

E

R

K

E

E

-

L

G

T

G

G

L

A

R

R

A

A

I

I

L

L

N

N

F

F

G

G

H

H

T

T

F

F

G

G

H

H

A

A

I

I

E

E

N

K

G

C

L

Q

G

N

Y

Y

G

R

Q

G

W

L

L

K

H

H

G

G

E

E

A

A

V

V

G

G

C

V

G

G

M

M

I

A

M

Q

A

A

A

I

D

D

L

F

S

S

L

H

R

Y

L

L

G

G

F

L

I

I

D

S

A

Q

K

A

A

K

R

D

L

F

S

N

A

D

L

F

V

I

K

V

A

S

A

F

G

G

L

I

P

S

T

I

M

D

A

F

P

P

-

N

D

D

L

I

G

C

Q

Q

E

K

R

E

W

F

L

L

E

E

L

A

M

M

Q

L

V

L

D

D

K

K

N

N

E

S

G

N

G

K

E

E

I

L

K

K

F

F

I

I

L

L

I

I

K

E

P

N

L

I

G

G

T

S

N42 (= N243) binding NAD(+)
DGEQYK 70:75 (≠ DGEGEK 272:277) binding NAD(+)
GVIGD 105:109 (= GVIGD 306:310) binding NAD(+)
TT 129:130 (= TT 330:331) binding NAD(+)
K142 (= K343) binding NAD(+)
FYKT 169:172 (≠ TLHT 370:373) binding NAD(+)

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
48% identity, 58% coverage: 213:540/561 of query aligns to 17:335/354 of 5hvnA

query
sites
5hvnA

S

S

Y

Y

P

N

I

I

T

I

I

V

G

D

H

-

Q

S

L

V

L

L

D

D

N

F

P

S

E

H

L

I

L

L

T

-

R

E

H

Y

I

V

H

T

G

N

K

K

R

Q

V

V

A

L

I

V

V

V

T

T

N
|
N

D

T

I

T

V

V

G

A

P

K

L
|
L

Y

Y

L

L

E

T

R

K

V

F

S

L

S

A

L

A

L

L

R

-

A

V

A

D

G

D

K

L

Q

D

V

V

T

R

E

T

I

C

V

I

L

L

P

E

D
|
D

G

G

E
|
E

G

Q

E

Y

K
|
K

N

S

W

Q

A

Q

S

S

L

L

M

D

K

K

I

I

F

L

D

S

V

T

L

L

A

E

E

N

Q

H

C

F

D

T

R

R

K

N

T

S

T

T

-

V

L

L

V

V

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

I

T

T

G

G

F

F

A

A

S

I

Y

Y

M

Q

R
|
R

G

G

V

I

P

D

F

F

V

I

Q

Q

V

I

P

P

T
|
T

L

L

L
|
L

S

S

Q

Q

V

V

D
|
D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

I

N

N

H

H

P

Q

L

L

G

G

K

K

N

N

M

M

I

I

G

G

A

A

F

F

Y

Y

Q

Q

P

P

Q

K

A

V

V

V

L

Y

A

T

D

S

T

I

A

E

T
x
F

L

Y

H

K

T
|
T

L
|
L

P

P

P

Q

R

R

E
|
E

L

Y

A

I

A

A

G

G

L

M

A

A

E
|
E

V

V

I

V

K

K

H

Y

G

-

A

A

I

F

I

I

D

S

A

K

P

D

Y

F

F

Y

D

L

W

W

I

L

E

D

A

S

N

N

I

R

E

D

Q

K

L

I

V

L

A

A

R

K

D

D

N

S

A

V

A

T

L

L

A

I

Y

E

A

M

I

V

K

K

R

R

S

S

C

C

E

Q

I

I

K
|
K

A

A

E

Q

V

V

R

A

Q

M

D

D

E

T

R

-

E

-

G

-

G

G

L

A

R
|
R

A

A

I

I

L

L

N
|
N

F

F

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

N

K

G

C

L

Q

G

N

Y

Y

G

R

Q

G

W

L

L

K

H
|
H

G

G

E

E

A

A

V

V

G

G

C

V

G

G

M

M

I

A

M

Q

A

A

A

I

D

D

L

F

S

S

L

H

R

Y

L

L

G

G

F

L

I

I

D

S

A

Q

K

A

A

K

R

D

L

F

S

N

A

D

L

F

V

I

K

V

A

S

A

F

G

G

L

I

P

S

T

I

M

D

A

F

P

P

-

N

D

D

L

I

G

C

Q

Q

E

K

R

E

W

F

L

L

E

E

L

A

M

M

Q

L

V

L

D

D

K

N

K

K

N

-

E

-

G

-

E

E

I

L

K

K

F

F

I

I

L

L

I

I

K

E

P

N

L

I

G

G

T

S

active site: R123 (= R321), K145 (= K343), E187 (= E385), K228 (= K427), R239 (= R441), N243 (= N445), H246 (= H448), H250 (= H452), H263 (= H465)
binding nicotinamide-adenine-dinucleotide: N45 (= N243), L51 (= L249), D73 (= D272), E75 (= E274), K78 (= K277), G107 (= G305), G108 (= G306), V109 (= V307), D112 (= D310), T132 (= T330), T133 (= T331), L135 (= L333), D139 (= D337), K145 (= K343), F172 (≠ T370), T175 (= T373), L176 (= L374), E180 (= E378)

P56081 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
41% identity, 62% coverage: 207:555/561 of query aligns to 6:339/343 of P56081

query
sites
P56081

V

I

E

P

L

L

G

K

E

E

R

K

S

N

Y

Y

P

K

I

V

T

F

I

L

G

G

H

-

Q

-

L

-

D

E

N

L

P

P

E

E

L

I

L

K

T

L

R

K

H

-

I

-

H

-

G

-

K

Q

R

K

V

A

A

L

I

I

V

I

T

S

N

D

D

S

I

I

V

V

G

A

P

G

L

L

Y

H

L

L

E

P

R

Y

V

L

S

L

S

E

L

R

L

L

R

K

A

A

A

L

G

-

K

-

Q

E

V

V

T

R

E

V

I

C

V

V

L

I

P

E

D
x
S

G
|
G

E
|
E

G
x
K

E
x
Y

K
|
K

N

N

W

F

A

H

S

S

L

L

M

E

K

R

I

I

F

L

D

N

V

N

L

A

L

F

A

E

E

M

Q

Q

C

L

D

N

R

R

K

H

T

S

T

L

L

M

V

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

S

D

D

L

M

T

V

G

G

F

F

A

A

A

S

S

I

Y

Y

M

F

R

R

G

G

V

I

P

D

F

F

V

I

Q

N

V

I

P

P

T
|
T

L

L

S

A

Q

Q

V

V

D

D

S

A

S

S

V

V

G

G

K

K

T

T

G

G

I

I

N

N

H

T

P

P

L

Y

G

G

K

K

N
|
N

M

L

I

I

G

G

A

S

F

F

Y

H

Q

Q

P

P

Q

K

A

A

V

V

L

Y

A

M

D

D

T

L

A

A

T
x
F

L
|
L

H
x
K

T
|
T

L

L

P

E

P

K

R

R

E

E

L

F

A

Q

A

A

G

G

L

V

A

A

E

E

V

I

I

I

K

K

H

M

G

A

A

V

I

C

I

F

D

D

A

K

P

N

Y

L

F

-

D

-

W

-

I

-

E

-

A

-

N

-

I

V

E

E

Q

R

L

L

V

E

A

T

R

K

D

D

-

L

N

K

A

D

A

C

L

L

A

E

Y

E

A

V

I

I

K

F

R

Q

S

S

C

V

E

N

I

I

K

K

A

A

E

Q

V

V

R

V

Q

Q

D

D

E

E

R

K

E

E

G

Q

G

N

L

I

R

R

A

A

I

G

L

L

N

N

F

Y

G

G

H

H

T

T

F

F

G

G

H

H

A

A

I

I

E

E

N

K

G

E

L

T

G

D

Y

Y

G

E

Q

R

W

F

L

L

H

H

G

G

E

E

A

A

V

I

G

A

C

I

G

G

M

M

I

R

M

M

A

A

A

N

D

D

L

L

S

A

L

L

R

S

L

L

G

G

F

M

I

L

D

T

A

L

A

K

A

E

K

Y

A

E

R

R

L

I

S

E

A

N

L

L

V

L

K

K

A

K

A

F

G

D

L

L

P

I

T

F

M

H

A

Y

P

K

D

I

L

L

G

D

Q

L

E

Q

R

K

W

F

L

Y

E

E

L

R

M

L

Q

F

V

L

D

D

K

K

N

S

E

E

G

N

G

K

E

T

I

I

K

K

F

F

I

I

L

L

I

P

K

K

P

G

L

V

G

G

T

A

-

F

P

E

L

V

I

A

T

S

H

H

A

I

P

P

Q

K

E

E

I

T

L

I

Q

K

T

V

I

L

SGEKYK 61:66 (≠ DGEGEK 272:277) binding NAD(+)
GV 95:96 (= GV 306:307) binding NAD(+)
TT 119:120 (= TT 330:331) binding NAD(+)
N142 (= N353) binding NAD(+)
FLKT 159:162 (≠ TLHT 370:373) binding NAD(+)

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
43% identity, 53% coverage: 240:539/561 of query aligns to 39:365/1555 of 6hqvA

query
sites
6hqvA

I

L

V

I

T

T

N
x
D

D

T

I
x
N

V
x
L

G

Y

P

T

L

T

Y

Y

L

V

E

P

R

P

V

F

S

Q

S

A

L

V

L

F

R

E

A

A

G

A

K

P

Q

R

V

D

T

V

E

R

I

L

V

L

-

T

-

Y

-

A

L

I

P

P

D

P

G

G

E
|
E

G

Y

E

S

K
|
K

N

S

W

R

A

E

S

T

L

K

M

A

K

E

I

I

F

E

D

D

V

W

L

M

L

L

A

S

E

H

Q

A

C

C

D

T

R

R

K

D

T

T

T

V

L

I

V

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

M

T

I

G

G

F

Y

A

V

A

A

S

T

Y

F

M

M

R
|
R

G

G

V

V

P

R

F

F

V

V

Q

Q

V

V

P

P

T
|
T

L

L

L
|
L

S

A

Q

M

V

V

D
|
D

S
|
S

S

S

V

I

G

G

K
|
K

T

T

G

A

I

I

N

D

H

T

P

P

L

M

G

G

K
|
K

N

N

M

L

I

I

G

G

A

A

F

F

Y

W

Q

Q

P

P

Q

R

A

R

V

I

L

Y

A

I

D

D

T

L

A

A

T

F

L

L

H

E

T
|
T

L
|
L

P
|
P

P

V

R

R

E
|
E

L

F

A

I

A

N

G

G

L

M

A

A

E
|
E

V

V

I

I

K

K

H

T

G

A

A

A

I

I

I

W

D

N

A

E

P

T

Y

E

F

F

D

T

W

A

I

L

E

E

A

E

N

N

I

A

E

A

Q

A

L

I

V

L

-

E

-

A

-

V

-

R

-

S

-

K

-

A

-

S

-

P

A

A

R

A

D

R

N

L

A

A

A

P

L

I

A

R

Y

H

A

I

I

L

K

K

R

R

-

I

-

V

-

L

-

G

S

S

C

A

E

R

I

V

K
|
K

A

A

E

E

V

V

R

S

Q

A

D

D

E

E

R

R

E
|
E

G

G

L

L

R
|
R

A

N

I

L

L

L

N
|
N

F

F

G

G

H
|
H

T

S

F

I

G

G

H
|
H

A

A

I

Y

E

E

N

A

G

I

L

L

G

A

Y

-

G

P

Q

Q

W

V

L

L

H
|
H

G

G

E

E

A

C

V

V

G

A

C

I

G

G

M

M

I

V

M

K

A

E

A

A

D

E

L

L

S

A

L

R

R

Y

L

L

G

G

F

V

I

L

D

R

A

P

A

S

A

A

K

V

A

A

R

R

L

L

S

T

A

K

L

L

V

I

K

A

A

S

A

Y

G

D

L

L

P

P

T

T

M

S

A

V

P

H

D

D

-

K

-

R

-

I

-

A

-

K

-

L

-

S

L

A

G

G

Q

K

E

E

-

C

-

P

-

V

-

D

R

V

W

L

L

L

E

Q

L

K

M

M

Q

A

V

V

D

D

K

K

N

N

E

E

G

G

G

R

E

K

I

K

K

K

F

I

I

V

L

L

I

L

K

S

P

A

L

I

G

G

active site: R123 (= R321), K145 (= K343), E187 (= E385), K243 (= K427), E253 (= E437), R257 (= R441), N261 (= N445), H264 (= H448), H268 (= H452), H280 (= H465)
binding glutamic acid: D139 (= D337), K145 (= K343), E187 (= E385), K243 (= K427), R257 (= R441), H264 (= H448), H280 (= H465)
binding nicotinamide-adenine-dinucleotide: D42 (≠ N243), N44 (≠ I245), L45 (≠ V246), E76 (= E274), K79 (= K277), G107 (= G305), G108 (= G306), V109 (= V307), D112 (= D310), T132 (= T330), T133 (= T331), L135 (= L333), D139 (= D337), S140 (= S338), K145 (= K343), K154 (= K352), T175 (= T373), L176 (= L374), P177 (= P375), E180 (= E378), H280 (= H465)
binding zinc ion: E187 (= E385), H264 (= H448), H280 (= H465)

Sites not aligning to the query:

binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: 1060, 1062, 1181, 1224, 1232, 1242, 1243
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: 413, 562, 563, 874, 923, 924, 979, 1277, 1279, 1323, 1327, 1348, 1368, 1526

1dqsA Crystal structure of dehydroquinate synthase (dhqs) complexed with carbaphosphonate, NAD+ and zn2+ (see paper)
42% identity, 55% coverage: 240:546/561 of query aligns to 38:369/381 of 1dqsA

query
sites
1dqsA

I

L

V

V

T

T

N
x
D

D

T

I
x
N

V
x
I

G

G

P

S

L

I

Y

Y

L

T

E

P

R

S

V

F

S

E

L

A

L

F

R

R

A

K

A

R

G

A

K

A

Q

E

V

I

T

T

-

P

-

S

-

P

E

R

I

L

V

L

L

I

-

Y

-

N

-

R

P

P

D

P

G

G

E
|
E

G

V

E

S

K
|
K

N

S

W

R

A

Q

S

T

L

K

M

A

K

D

I

I

F

E

D

D

V

W

L

M

L

L

A

S

E

Q

Q

N

-

P

C

C

D

G

R

R

K

D

T

T

T

V

L

V

V

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

T

T

G

G

F

F

A

V

A

A

A

S

S

T

Y

Y

M

M

R
|
R

G

G

V

V

P

R

F

Y

V

V

Q

Q

V

V

P

P

T
|
T

L

L

L
|
L

S

A

Q

M

V

V

D
|
D

S
|
S

S

S

V

I

G

G

K
|
K

T

T

G

A

I

I

N

D

H

T

P

P

L

L

G

G

K
|
K

N
|
N

M

L

I

I

G

G

A

A

F

I

Y

W

Q

Q

P

P

Q

T

A

K

V

I

L

Y

A

I

D

D

T

L

A

E

T

F

L

L

H

E

T
|
T

L

L

P
|
P

P

V

R

R

E
|
E

L

F

A

I

A

N

G

G

L

M

A

A

E
|
E

V

V

I

I

K

K

H

T

G

A

A

A

I

I

I

S

D

S

A

E

P

E

Y

E

F

F

D

T

W

A

I

L

E

E

A

E

N

N

I

A

E

E

Q

T

L

I

V

L

A

K

R

A

-

V

-

R

-

F

-

E

-

G

D

T

N

E

A

E

A

I

L

L

A

K

Y

A

A

R

I

I

K

L

R

A

S

S

C

A

E

R

I

H

K
|
K

A

A

E

Y

V

V

R

S

Q

A

D

D

E

E

R

R

E
|
E

G

G

L

L

R
|
R

A

N

I

L

L
|
L

N
|
N

F

W

G

G

H
|
H

T

S

F

I

G

G

H
|
H

A

A

I

I

E

E

N

A

G

I

L

L

G

-

Y

T

G

P

Q

Q

W

I

L

L

H
|
H

G

G

E

E

A

C

V

V

G

A

C

I

G

G

M

M

I

V

M

K

A

E

A

A

D

E

L

L

S

A

L

R

R

H

L

L

G

G

F

I

I

L

D

K

A

G

A

V

A

A

K

V

A

S

R

R

L

I

S

V

A

K

L

C

V

L

K

A

A

A

A

Y

G

G

L

L

P

P

T

T

M

S

A

L

P

K

D

D

-

A

-

R

-

I

-

R

-

K

-

L

-

T

-

A

-

G

-

K

-

H

L

C

G

S

Q

V

E

D

R

Q

W

L

L

M

E

F

L

N

M

M

Q

A

V

L

D

D

K
|
K

K

K

N

N

E

D

G

G

G

P

E

K

I

K

K

K

F

I

I

V

L

L

I

L

K

S