SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_015927835.1 NCBI__GCF_000022085.1:WP_015927835.1 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)

Q9KNV2 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
47% identity, 95% coverage: 13:363/370 of query aligns to 9:352/361 of Q9KNV2

query
sites
Q9KNV2

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N41 (≠ D46) binding NAD(+)
DGEQYK 70:75 (≠ PGEGSK 75:80) binding NAD(+)
GVIGD 104:108 (≠ GVVGD 109:113) binding NAD(+)
TT 128:129 (= TT 133:134) binding NAD(+)
K141 (= K146) binding NAD(+)
KN 150:151 (= KN 155:156) binding NAD(+)
CLTT 168:171 (≠ ALDT 173:176) binding NAD(+)

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
47% identity, 95% coverage: 13:363/370 of query aligns to 10:351/360 of 3okfA

query
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3okfA

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active site: R120 (= R124), K142 (= K146), E184 (= E188), K226 (= K229), R238 (= R243), N242 (= N247), H245 (= H250), H249 (= H254), H262 (= H269)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D46), L48 (= L52), D71 (≠ P75), E73 (= E77), K76 (= K80), G104 (= G108), G105 (= G109), V106 (= V110), D109 (= D113), T129 (= T133), T130 (= T134), L132 (= L136), D136 (= D140), T172 (= T176), L173 (= L177), E177 (= E181)

U3KRF2 3-dehydroquinate synthase, chloroplastic; EC 4.2.3.4 from Actinidia chinensis var. chinensis (Chinese soft-hair kiwi) (see paper)
45% identity, 93% coverage: 2:346/370 of query aligns to 79:419/445 of U3KRF2

query
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U3KRF2

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N122 (≠ D46) binding NAD(+)
DGE 153:155 (≠ PGE 75:77) binding NAD(+)
K158 (= K80) binding NAD(+)
GGVIGD 186:191 (≠ GGVVGD 108:113) binding NAD(+)
TT 211:212 (= TT 133:134) binding NAD(+)
K224 (= K146) binding NAD(+)
K233 (= K155) binding NAD(+)
TLNT 251:254 (≠ ALDT 173:176) binding NAD(+)
K308 (= K229) binding NAD(+)

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
45% identity, 93% coverage: 4:346/370 of query aligns to 1:339/365 of 3zokA

query
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3zokA

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T

L

L

D

N

T
|
T

L
|
L

S

P

A

D

R

R

E
|
E

M

L

R

A

A

S

G

G

Y

L

A

A

E
|
E

V

V

A

V

K

K

Y

Y

G

G

L

L

I

I

D

R

D

D

P

A

A

N

F

F

A

E

W

W

C

Q

E

E

A

K

N

N

F

M

S

P

E

A

I

L

F

M

S

A

G

R

G

D

P

P

-

S

A

A

R

L

D

A

R

Y

A

A

V

I

A

K

S

R

C

S

C

C

R

E

A

N

K
|
K

A

A

G

E

V

V

V

S

R

L

D

D

E

E

R

K

E
|
E

D

S

G

G

E

L

R
|
R

A

A

L

T

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

A

A

L

I

E

E

R

-

L

-

T

T

R

G

Y

F

E

G

S

Y

A

G

R

Q

L

W

V

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

L

M

A

V

L

M

A

A

F

V

R

D

F

M

S

S

A

Y

R

R

L

L

G

G

L

W

C

I

P

D

G

E

Q

S

D

I

A

V

G

N

R

R

V

A

A

H

N

N

H

I

L

L

A

Q

L

Q

A

A

G

K

L

L

P

P

T

T

T

A

L

-

R

-

Q

-

V

-

P

P

G

P

G

E

C

T

G

M

D

T

A

V

D

E

Q

M

L

F

L

K

D

S

A

V

M

M

R

A

Q

V

D

D

K

K

V

V

R

A

D

D

G

G

A

L

L

L

T

R

F

L

I

I

L

L

A

L

R

K

G

G

active site: R122 (= R124), K144 (= K146), E186 (= E188), K228 (= K229), E238 (= E239), R242 (= R243), N246 (= N247), H249 (= H250), H253 (= H254), H266 (= H269)
binding glycine: K144 (= K146), K228 (= K229), R242 (= R243)
binding nicotinamide-adenine-dinucleotide: T44 (= T48), V45 (= V49), D73 (≠ P75), E75 (= E77), K78 (= K80), G106 (= G108), G107 (= G109), V108 (= V110), D111 (= D113), T131 (= T133), T132 (= T134), M134 (≠ L136), D138 (= D140), S139 (= S141), K144 (= K146), K153 (= K155), T174 (= T176), L175 (= L177), E179 (= E181), H266 (= H269)

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
44% identity, 99% coverage: 5:370/370 of query aligns to 3:355/355 of 5eksA

query
sites
5eksA

E

Q

T

T

V

L

H

H

V

V

P

E

L

L

D

-

G

G

G

E

R

R

A

R

Y

Y

D

P

I

I

L

F

V

I

G

G

R

S

G

Q

L

L

L

D

A

P

E

K

V

Q

G

L

A

L

R

E

C

P

A

Y

A

I

L

H

G

G

A

Q

R

Q

A

-

V

V

A

M

V

I

V

V

T

S

D
x
N

T

V

T

T

V
|
V

A

A

G

P

L

L

Y

Y

G

L

E

S

A

H

V

Y

R

Q

A

E

S

A

L

L

E

E

A

S

A

L

G

G

L

K

R

T

A

V

A

A

L

T

V

C

A

I

V

L

P

P

P
x
D

G

G

E
|
E

G

K

S

Y

K
|
K

S

D

Y

I

A

Q

T

H

F

L

T

N

E

L

V

I

C

F

D

D

A

A

L

L

A

E

H

A

R

G

I

F

E

N

R

R

R

D

D

C

L

T

V

V

L

L

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

M

A

A

G

G

F

F

A

A

A

S

S

A

V

C

L

F

R

Q

R
|
R

G

G

V

V

R

Y

F

F

V

V

Q

Q

A

V

P

P

T
|
T

L

L

A

S

Q

Q

V

V

D
|
D

S
|
S

S

S

V

V

G

G

K
|
K

T

T

G

G

I

I

N

N

S

H

P

P

H

L

G

G

K

K

N

N

L

M

I

L

G

G

A

A

F

F

H

Q

Q

Q

P

P

S

Q

L

V

V

V

L

L

A

A

D

D

T

M

A

A

A

Q

L

L

D

N

T
|
T

L
|
L

S

P

A

E

R

R

E
|
E

M

L

R

S

A

A

G

G

Y

L

A

A

E
|
E

V

V

A

I

K

K

Y

Y

G

A

L

L

I

L

D

G

D

D

P

E

A

D

F

F

F

L

A

V

W

W

C

L

E

E

A

E

N

N

F

-

S

-

E

-

I

-

F

M

S

D

G

G

G

L

P

V

A

A

R

R

D

D

-

A

-

D

-

L

-

A

R

E

A

A

V

V

A

Y

S

R

C

S

C

C

R

A

A

H

K
|
K

A

A

G

R

V

I

V

V

V

A

R

N

D

D

E

E

R

K

E

-

D

-

G

-

E

E

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

A

A

L

I

E

E

R

S

L

Y

T

L

R

G

Y

Y

E

-

S

-

A

G

R

T

L

W

V

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

T

G

G

L

M

A

V

L

M

A

A

F

A

R

D

F

L

S

S

A

Q

R

R

L

L

G

G

L

W

C

I

P

S

G

N

Q

E

D

D

A

V

G

A

R

R

V

T

A

K

N

K

H

I

L

I

A

Q

L

R

A

A

G

N

L

L

P

P

T

I

T

S

L

C

R

P

Q

Q

V

I

P

P

G

-

C

-

G

-

D

-

A

L

D

D

Q

D

L

F

L

L

D

G

A

Y

M

M

R

A

Q

H

D

D

K

K

V

V

R

Q

D

-

G

-

A

-

L

L

T

R

F

L

I

V

L

L

A

L

R

K

G

Q

I

L

G

G

R

Q

S

A

F

V

I

I

A

T

P

K

G

D

I

F

E

D

P

V

E

E

A

L

V

M

R

K

-

Q

A

A

F

I

L

L

A

A

E

N

E

Q

L

H

G

G

active site: R120 (= R124), K142 (= K146), E184 (= E188), K226 (= K229), R237 (= R243), N241 (= N247), H244 (= H250), H248 (= H254), H261 (= H269)
binding magnesium ion: E184 (= E188), H244 (= H250), H261 (= H269)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D46), V45 (= V49), D71 (≠ P75), E73 (= E77), K76 (= K80), G104 (= G108), G105 (= G109), V106 (= V110), D109 (= D113), T129 (= T133), T130 (= T134), D136 (= D140), S137 (= S141), K142 (= K146), T172 (= T176), L173 (= L177), E177 (= E181)

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
42% identity, 97% coverage: 5:363/370 of query aligns to 3:356/363 of 6llaB

query
sites
6llaB

E

E

T

K

V

V

H

T

V

V

P

T

L

L

D

D

G

E

G

-

R

R

A

S

Y

Y

D

P

I

I

L

N

V

I

G

A

R

P

G

S

L

L

L

Y

A

Q

E

Q

V

Q

G

D

A

A

R

F

C

W

A

P

A

L

L

T

G

A

A

G

R

Q

A

R

V

A

A

M

V

I

V

V

T

T

D

N

T

E

T

T

V
x
L

A

A

G

P

L

L

Y

Y

G

L

E

H

A

K

V

I

R

Q

A

T

S

V

L

L

E

E

A

V

A

S

G

G

L

V

R

K

A

V

A

D

L

S

V

I

A

I

V

L

P

P

P
x
D

G

G

E
|
E

G

Q

S

Y

K
|
K

S

S

Y

L

A

F

T

I

F

M

T

N

E

D

V

V

C

F

D

T

A

A

L

L

A

E

H

K

R

H

I

H

E

N

R

R

R

D

D

T

L

T

V

L

L

I

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

A

T

G

G

F

F

A

A

S

A

V

S

L

Y

R

Q

R
|
R

G

G

V

V

R

R

F

F

V

I

Q

Q

A

V

P

P

T
|
T

L

L

L
|
L

A

S

Q

Q

V

V

D
|
D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

V

N

N

S

H

P

P

H

L

G

G

K

K

N

N

L

M

I

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

S

A

L

S

V

V

L

V

A

I

D

D

T

L

A

D

A

C

L

L

D

K

T
|
T

L
|
L

S

P

A

K

R

R

E
|
E

M

L

R

S

A

S

G

G

Y

L

A

A

E
|
E

V

V

A

I

K

K

Y

Y

G

G

L

I

I

I

D

L

D

D

P

G

A

E

F

F

A

S

W

W

C

L

E

E

A

E

N

N

F

I

S

D

E

A

I

L

F

M

S

A

-

L

G

D

G

N

P

Q

A

A

R

M

D

A

R

Y

A

C

V

I

A

R

S

R

C

C

R

E

A

L

K
|
K

A

A

G

Q

V

V

V

A

R

A

D

D

E

E

R

K

E
|
E

-

T

D

S

G

G

E

L

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

A

A

L

I

E

E

R

A

L

E

T

M

R

G

Y

Y

E

-

S

-

A

G

R

V

L

W

V

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

L

M

A

V

L

M

A

A

F

A

R

K

F

T

S

A

A

E

R

L

L

I

G

G

L

Q

C

F

P

T

G

P

Q

E

D

Q

A

T

G

D

R

R

V

V

A

I

N

A

H

L

L

L

A

K

L

R

A

A

G

E

L

L

P

P

T

V

T

T

-

G

-

P

L

A

R

K

Q

M

V

Q

P

P

G

-

C

-

G

-

D

-

A

-

D

D

Q

D

L

Y

L

L

D

P

A

H

M

M

R

M

Q

R

D

D

K

K

V

V

R

M

D

G

G

G

A

K

L

L

T

H

F

L

I

I

L

L

A

P

R

T

G

T

I

I

G

G

R

H

S

S

F

E

I

M

A

R

P

S

G

D

I

V

E

D

P

A

E

S

A

T

V

V

R

T

A

A

active site: R121 (= R124), K143 (= K146), E185 (= E188), K227 (= K229), E237 (= E239), R242 (= R243), N246 (= N247), H249 (= H250), H253 (= H254), H266 (= H269)
binding magnesium ion: E185 (= E188), H249 (= H250), H266 (= H269)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V49), D72 (≠ P75), E74 (= E77), K77 (= K80), G105 (= G108), G106 (= G109), V107 (= V110), D110 (= D113), T130 (= T133), T131 (= T134), L133 (= L136), D137 (= D140), K143 (= K146), T173 (= T176), L174 (= L177), E178 (= E181)

6lk2A Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+, NAD and chlorogenic acid (see paper)
42% identity, 97% coverage: 5:363/370 of query aligns to 3:352/357 of 6lk2A

query
sites
6lk2A

E

E

T

K

V

V

H

T

V

V

P

T

L

L

D

D

G

E

G

-

R

R

A

S

Y

Y

D

P

I

I

L

N

V

I

G

A

R

P

G

S

L

L

L

Y

A

Q

E

Q

V

Q

G

D

A

A

R

F

C

W

A

P

A

L

L

T

G

A

A

G

R

Q

A

R

V

A

A

M

V

I

V

V

T

T

D

N

T

E

T

T

V
x
L

A

A

G

P

L

L

Y

Y

G

L

E

H

A

K

V

I

R

Q

A

T

S

V

L

L

E

E

A

V

A

S

G

G

L

V

R

K

A

V

A

D

L

S

V

I

A

I

V

L

P

P

P
x
D

G

G

E
|
E

G

Q

S

Y

K
|
K

S

S

Y

L

A

F

T

I

F

M

T

N

E

D

V

V

C

F

D

T

A

A

L

L

A

E

H

K

R

H

I

H

E

N

R

R

R

D

D

T

L

T

V

L

L

I

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

A

T

G

G

F

F

A

A

S

A

V

S

L

Y

R

Q

R
|
R

G

G

V

V

R

R

F

F

V

I

Q

Q

A

V

P

P

T
|
T

L

L

L
|
L

A

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

S

H

P

P

H

L

G

G

K

K

N

N

L

M

I

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

S

A

L

S

V

V

L

V

A

I

D

D

T

L

A

D

A
x
C

L

L

D

K

T
|
T

L
|
L

S
x
P

A

K

R

R

E
|
E

M

L

R

S

A

S

G

G

Y

L

A

A

E
|
E

V

V

A

I

K

K

Y

Y

G

G

L

I

I

I

D

L

D

D

P

G

A

E

F

F

A

S

W

W

C

L

E

E

A

E

N

N

F

I

S

D

E

A

I

L

F

M

S

A

-

L

G

D

G

N

P

Q

A

A

R

M

D

A

R

Y

A

C

V

I

A

R

S

R

C

C

R

E

A

L

K
|
K

A

A

G

Q

V

V

V

A

R

A

D

D

E

E

R

-

E

-

D

-

G

G

E

L

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T
|
T

F

F

A

G

H
|
H

A

A

L

I

E

E

R

A

L

E

T

M

R

G

Y

Y

E

-

S

-

A

G

R

V

L

W

V

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

L

M

A

V

L

M

A

A

F

A

R

K

F

T

S

A

A

E

R

L

L

I

G

G

L

Q

C

F

P

T

G

P

Q

E

D

Q

A

T

G

D

R

R

V

V

A

I

N

A

H

L

L

L

A

K

L

R

A

A

G

E

L

L

P

P

T

V

T

T

-

G

-

P

L

A

R

K

Q

M

V

Q

P

P

G

-

C

-

G

-

D

-

A

-

D

D

Q

D

L

Y

L

L

D

P

A

H

M

M

R

M

Q

R

D

D

K

K

V

V

R

M

D

G

G

G

A

K

L

L

T

H

F

L

I

I

L

L

A

P

R

T

G

T

I

I

G

G

R

H

S

S

F

E

I

M

A

R

P

S

G

D

I

V

E

D

P

A

E

S

A

T

V

V

R

T

A

A

active site: R121 (= R124), K143 (= K146), E185 (= E188), K227 (= K229), R238 (= R243), N242 (= N247), H245 (= H250), H249 (= H254), H262 (= H269)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D140), E185 (= E188), K227 (= K229), R238 (= R243), N242 (= N247), H245 (= H250), T246 (= T251), H249 (= H254), H262 (= H269)
binding magnesium ion: E185 (= E188), H245 (= H250), H262 (= H269)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V49), D72 (≠ P75), E74 (= E77), K77 (= K80), G105 (= G108), G106 (= G109), V107 (= V110), D110 (= D113), T130 (= T133), T131 (= T134), L133 (= L136), D137 (= D140), S138 (= S141), C170 (≠ A173), T173 (= T176), L174 (= L177), P175 (≠ S178), E178 (= E181)

P56081 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
36% identity, 96% coverage: 5:361/370 of query aligns to 2:335/343 of P56081

query
sites
P56081

E

Q

T

E

V

I

H

L

V

I

P

P

L

L

D

K

G

E

G

-

R

K

A

N

Y

Y

D

K

I

V

L

F

V

L

G

G

R

E

G

-

L

-

L

L

A

P

E

E

V

I

G

K

A

L

R

K

C

Q

A

K

A

A

L

L

G

-

A

-

R

-

A

-

V

-

A

-

V

I

T

S

D

D

T

S

T

I

V

V

A

A

G

G

L

L

Y

H

G

L

E

P

A

Y

V

L

R

L

A

E

S

R

L

L

E

K

A

A

A

L

G

E

L

V

R

R

A

V

A

C

L

V

V

I

A

-

V

-

P

E

P
x
S

G
|
G

E
|
E

G
x
K

S
x
Y

K
|
K

S

N

Y

F

A

H

T

S

F

L

T

E

E

R

V

I

C

L

D

N

A

N

L

A

L

F

A

E

H

M

R

Q

I

L

E

N

R

R

R

H

D

S

L

L

V

M

L

I

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

S

D

D

L

M

A

V

G

G

F

F

A

A

A

S

S

S

V

I

L

Y

R

F

R

R

G

G

V

I

R

D

F

F

V

I

Q

N

A

I

P

P

T
|
T

L

L

A

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

S

T

P

P

H

Y

G

G

K

K

N
|
N

L

L

I

I

G

G

A

S

F

F

H

H

Q

Q

P

P

S

K

L

A

V

V

L

Y

A

M

D

D

T

L

A

A

A
x
F

L
|
L

D
x
K

T
|
T

L

L

S

E

A

K

R

R

E

E

M

F

R

Q

A

A

G

G

Y

V

A

A

E

E

V

I

A

I

K

K

Y

M

G

A

L

V

I

C

D

F

D

D

P

K

A

-

F

-

A

-

W

-

C

-

E

-

A

-

N

N

F

L

S

V

E

E

I

R

F

L

S

E

G

T

G

K

P

D

A

L

R

K

D

D

-

C

-

L

-

E

R

E

A

V

V

I

A

F

S

Q

C

S

C

V

R

N

A

I

K

K

A

A

G

Q

V

V

R

Q

D

D

E

E

R

K

E

E

D

Q

G

N

E

I

R

R

A

A

L

G

L

L

N

N

L

Y

G

G

H

H

T

T

F

F

A

G

H

H

A

A

L

I

E

E

R

K

L

E

T

T

R

D

Y

Y

E

E

S

-

A

-

R

R

L

F

V

L

H

H

G

G

E

E

A

A

V

I

A

A

I

I

G

G

L

M

A

R

L

M

A

A

F

N

R

D

F

L

S

A

A

L

R

S

L

L

G

G

L

M

C

L

P

T

G

L

Q

K

D

E

A

Y

G

E

R

R

V

I

A

E

N

N

H

L

L

L

A

K

L

K

A

F

G

D

L

L

P

I

T

F

T

H

L

Y

R

K

Q

I

V

L

P

-

G

-

C

-

G

-

D

D

A

L

D

Q

Q

K

L

F

L

Y

D

E

A

R

M

L

R

F

Q

L

D

D

K

K

V

S

R

E

D

N

G

K

A

T

L

I

T

K

F

F

I

I

L

L

A

P

R

K

G

G

I

V

G

G

R

A

S

F

F

E

I

V

A

A

P

S

G

H

I

I

E

P

P

K

E

E

A

T

V

I

SGEKYK 61:66 (≠ PGEGSK 75:80) binding NAD(+)
GV 95:96 (= GV 109:110) binding NAD(+)
TT 119:120 (= TT 133:134) binding NAD(+)
N142 (= N156) binding NAD(+)
FLKT 159:162 (≠ ALDT 173:176) binding NAD(+)

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
40% identity, 90% coverage: 16:348/370 of query aligns to 14:339/359 of Q5NFS1

query
sites
Q5NFS1

A

S

Y

Y

D

N

I

I

L

I

V

V

G

D

R

S

G

V

L

L

L

-

A

-

E

D

V

F

G

S

A

H

R

I

C

L

A

E

A

Y

L

V

G

T

A

N

R

K

A

Q

V

V

A

L

V

V

T

T

D
x
N

T

T

V

V

A

A

G

K

L

L

Y

Y

G

L

E

T

A

K

V

F

R

L

A

A

S

A

L

L

E

-

A

V

A

D

G

D

L

L

R

D

A

V

A

R

L

T

V

C

A

I

V

L

P

E

P
x
D

G
|
G

E
|
E

G
x
Q

S
x
Y

K
|
K

S

S

Y

Q

A

Q

T

S

F

L

T

D

E

K

V

I

C

L

D

S

A

T

L

L

A

E

H

N

R

H

I

F

E

T

R

R

R

N

D

S

L

T

V

V

L

L

-

V

A

A

L

L

G

G

G
|
G

V
|
V

V
x
I

G
|
G

D
|
D

L

I

A

T

G

G

F

F

A

A

S

A

V

I

L

Y

R

Q

R

R

G

G

V

I

R

D

F

F

V

I

Q

Q

A

I

P

P

T
|
T

L

L

A

S

Q

Q

V

V

D

D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

I

N

N

S

H

P

Q

H

L

G

G

K

K

N

N

L

M

I

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

S

K

L

V

V

V

L

Y

A

T

D

S

T

I

A

E

A
x
F

L
x
Y

D
x
K

T
|
T

L

L

S

P

A

Q

R

R

E

E

M

Y

R

I

A

A

G

G

Y

M

A

A

E

E

V

V

A

V

K

K

Y

Y

G

A

L

F

I

I

D

S

D

K

P

D

A

-

F

F

F

Y

A

L

W

W

C

L

E

D

A

S

N

N

F

R

S

D

E

K

I

I

F

L

S

A

G

K

G

D

P

S

A

V

R

T

-

L

D

I

R

E

A

M

V

V

A

K

S

R

C

S

C

C

R

Q

A

I

K

K

A

A

G

Q

V

V

V

A

R

M

D

D

E

E

R

K

E

E

-

L

D

T

G

G

E

A

R

R

A

A

L

I

L

L

N

N

L

F

G

G

H

H

T

T

F

F

A

G

H

H

A

A

L

I

E

E

R

K

L

C

T

Q

R

N

Y

Y

E

R

S

G

A

L

R

K

L

-

V

-

H

H

G

G

E

E

A

A

V

V

A

G

I

V

G

G

L

M

A

A

L

Q

A

A

F

I

R

D

F

F

S

S

A

H

R

Y

L

L

G

G

L

L

C

I

P

S

G

Q

Q

Q

D

Q

A

A

G

K

R

D

V

F

A

N

N

D

H

F

L

I

A

V

L

S

A

F

G

G

L

I

P

S

T

I

T

D

L

F

R

-

Q

-

V

-

P

P

G

N

G

D

C

I

G

C

D

Q

A

K

D

-

Q

E

L

F

L

L

D

E

A

A

M

M

R

L

Q

L

D

D

K

K

V

N

R

S

D

N

G

K

A

E

L

L

T

K

F

F

I

I

L

L

A

I

R

E

G

N

I

I

G

G

N42 (≠ D46) binding NAD(+)
DGEQYK 70:75 (≠ PGEGSK 75:80) binding NAD(+)
GVIGD 105:109 (≠ GVVGD 109:113) binding NAD(+)
TT 129:130 (= TT 133:134) binding NAD(+)
K142 (= K146) binding NAD(+)
FYKT 169:172 (≠ ALDT 173:176) binding NAD(+)

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
40% identity, 90% coverage: 16:348/370 of query aligns to 17:334/354 of 5hvnA

query
sites
5hvnA

A

S

Y

Y

D

N

I

I

L

I

V

V

G

D

R

S

G

V

L

L

L

-

A

-

E

D

V

F

G

S

A

H

R

I

C

L

A

E

A

Y

L

V

G

T

A

N

R

K

A

Q

V

V

A

L

V

V

T

T

D
x
N

T

T

V

V

A

A

G

K

L
|
L

Y

Y

G

L

E

T

A

K

V

F

R

L

A

A

S

A

L

L

E

-

A

V

A

D

G

D

L

L

R

D

A

V

A

R

L

T

V

C

A

I

V

L

P

E

P
x
D

G

G

E
|
E

G

Q

S

Y

K
|
K

S

S

Y

Q

A

Q

T

S

F

L

T

D

E

K

V

I

C

L

D

S

A

T

L

L

A

E

H

N

R

H

I

F

E

T

R

R

R

N

D

S

L

T

V

V

L

L

-

V

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

I

A

T

G

G

F

F

A

A

S

A

V

I

L

Y

R

Q

R
|
R

G

G

V

I

R

D

F

F

V

I

Q

Q

A

I

P

P

T
|
T

L

L

L
|
L

A

S

Q

Q

V

V

D
|
D

S

S

V

V

G

G

K
|
K

T

T

G

A

I

I

N

N

S

H

P

Q

H

L

G

G

K

K

N

N

L

M

I

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

S

K

L

V

V

V

L

Y

A

T

D

S

T

I

A

E

A
x
F

L

Y

D

K

T
|
T

L
|
L

S

P

A

Q

R

R

E
|
E

M

Y

R

I

A

A

G

G

Y

M

A

A

E
|
E

V

V

A

V

K

K

Y

Y

G

A

L

F

I

I

D

S

D

K

P

D

A

-

F

F

F

Y

A

L

W

W

C

L

E

D

A

S

N

N

F

R

S

D

E

K

I

I

F

L

S

A

G

K

G

D

P

S

A

V

R

T

-

L

D

I

R

E

A

M

V

V

A

K

S

R

C

S

C

C

R

Q

A

I

K
|
K

A

A

G

Q

V

V

V

A

R

M

D

D

E

T

R

-

E

-

D

-

G

G

E

A

R
|
R

A

A

L

I

L

L

N
|
N

L

F

G

G

H
|
H

T

T

F

F

A

G

H
|
H

A

A

L

I

E

E

R

K

L

C

T

Q

R

N

Y

Y

E

R

S

G

A

L

R

K

L

-

V

-

H
|
H

G

G

E

E

A

A

V

V

A

G

I

V

G

G

L

M

A

A

L

Q

A

A

F

I

R

D

F

F

S

S

A

H

R

Y

L

L

G

G

L

L

C

I

P

S

G

Q

Q

Q

D

Q

A

A

G

K

R

D

V

F

A

N

N

D

H

F

L

I

A

V

L

S

A

F

G

G

L

I

P

S

T

I

T

D

L

F

R

-

Q

-

V

-

P

P

G

N

G

D

C

I

G

C

D

Q

A

K

D

-

Q

E

L

F

L

L

D

E

A

A

M

M

R

L

Q

L

D

D

K

N

K

K

V

-

R

-

D

-

G

-

A

E

L

L

T

K

F

F

I

I

L

L

A

I

R

E

G

N

I

I

G

G

active site: R123 (= R124), K145 (= K146), E187 (= E188), K228 (= K229), R239 (= R243), N243 (= N247), H246 (= H250), H250 (= H254), H263 (= H269)
binding nicotinamide-adenine-dinucleotide: N45 (≠ D46), L51 (= L52), D73 (≠ P75), E75 (= E77), K78 (= K80), G107 (= G108), G108 (= G109), V109 (= V110), D112 (= D113), T132 (= T133), T133 (= T134), L135 (= L136), D139 (= D140), K145 (= K146), F172 (≠ A173), T175 (= T176), L176 (= L177), E180 (= E181)

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
38% identity, 90% coverage: 18:351/370 of query aligns to 12:368/1555 of 6hqvA

query
sites
6hqvA

D

D

I

I

L

I

V

V

G

D

R

H

G

G

L

I

L

W

A

L

E

N

V

F

G

V

A

A

R

H

-

D

-

L

C

L

A

Q

A

T

L

L

G

P

A

S

R

S

A

T

V

Y

A

V

V

L

V

I

T

T

D
|
D

T

T

T
x
N

V
x
L

A

Y

G

T

L

T

Y

Y

G

V

E

P

A

P

V

F

R

Q

A

A

S

V

L

F

E

E

A

A

G

A

-

P

-

R

-

D

L

V

R

R

A

L

L

T

V

Y

A

A

V

I

P

P

G

G

E
|
E

G

Y

S

S

K
|
K

S

S

Y

R

A

E

T

T

F

K

T

A

E

E

V

I

C

E

D

D

A

W

L

M

L

L

A

S

H

H

R

A

I

C

E

T

R

R

R

D

D

T

L

V

V

I

L

I

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

M

A

I

G

G

F

Y

A

V

A

A

S

A

V

T

L

F

R

M

R
|
R

G

G

V

V

R

R

F

F

V

V

Q

Q

A

V

P

P

T
|
T

L

L

L
|
L

A

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

S

T

P

P

H

M

G

G

K
|
K

N

N

L

L

I

I

G

G

A

A

F

F

H

W

Q

Q

P

P

S

R

L

R

V

I

L

Y

A

I

D

D

T

L

A

A

A

F

L

L

D

E

T
|
T

L
|
L

S
x
P

A

V

R

R

E
|
E

M

F

R

I

A

N

G

G

Y

M

A

A

E
|
E

V

V

A

I

K

K

Y

T

G

A

L

A

I

I

D

W

D

N

P

E

A

T

F

E

F

F

A

T

W

A

C

L

E

E

A

E

N

N

F

A

S

A

E

A

I

I

F

L

S

E

G

A

-

V

-

R

-

S

-

K

-

A

-

S

-

P

-

A

-

R

-

L

G

A

P

P

A

I

R

R

-

H

-

I

-

L

D

K

R

R

A

I

V

V

A

L

S

G

C

S

C

A

R

R

A

V

K
|
K

A

A

G

E

V

V

V

S

R

A

D

D

E

E

R

R

E
|
E

D

G

G

G

E

L

R
|
R

A

N

L

L

N
|
N

L

F

G

G

H
|
H

T

S

F

I

A

G

H
|
H

A

A

L

Y

E

E

R

A

L

I

T

L

R

-

Y

-

E

-

S

A

A

P

R

Q

L

V

V

L

H
|
H

G

G

E

E

A

C

V

V

A

A

I

I

G

G

L

M

A

V

L

K

A

E

F

A

R

E

F

L

S

A

A

R

R

Y

L

L

G

G

L

V

C

L

P

R

G

P

Q

S

D

A

A

V

G

A

R

R

V

L

A

T

N

K

H

L

L

I

A

A

L

S

A

Y

G

D

L

L

P

P

T

T

T

S

L

V

-

H

-

D

-

K

-

R

-

I

-

A

R

K

Q

L

V

S

P

A

G

G

G

K

C

E

G

C

D

P

A

V

D

D

Q

V

L

L

D

Q

A

K

M

M

R

A

Q

V

D

D

K

K

V

N

R

E

D

G

G

R

A

K

L

K

T

K

F

I

I

V

L

L

A

L

R

S

G

A

I

I

G

G

R

K

S

T

F

Y

active site: R123 (= R124), K145 (= K146), E187 (= E188), K243 (= K229), E253 (= E239), R257 (= R243), N261 (= N247), H264 (= H250), H268 (= H254), H280 (= H269)
binding glutamic acid: D139 (= D140), K145 (= K146), E187 (= E188), K243 (= K229), R257 (= R243), H264 (= H250), H280 (= H269)
binding nicotinamide-adenine-dinucleotide: D42 (= D46), N44 (≠ T48), L45 (≠ V49), E76 (= E77), K79 (= K80), G107 (= G108), G108 (= G109), V109 (= V110), D112 (= D113), T132 (= T133), T133 (= T134), L135 (= L136), D139 (= D140), S140 (= S141), K145 (= K146), K154 (= K155), T175 (= T176), L176 (= L177), P177 (≠ S178), E180 (= E181), H280 (= H269)
binding zinc ion: E187 (= E188), H264 (= H250), H280 (= H269)

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)
40% identity, 84% coverage: 43:351/370 of query aligns to 38:365/381 of 1dqsA

query
sites
1dqsA

V

L

V

V

T

T

D
|
D

T

T

T
x
N

V
x
I

A

G

G

S

L

I

Y

Y

G

T

E

P

A

S

V

F

-

E

-

A

-

F

-

R

-

K

R

R

A

A

S

A

L

E

E

I

A

T

A

P

G

S

L

P

R

R

A

L

L

I

V

Y

A

N

V

R

P

P

G

G

E
|
E

G

V

S

S

K
|
K

S

S

Y

R

A

Q

T

T

F

K

T

A

E

D

V

I

C

E

D

D

A

W

L

M

L

L

A

S

H

Q

R

N

I

P

E

P

-

C

-

G

R

R

R

D

D

T

L

V

V

V

L

I

A

A

L

L

G

G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

A

T

G

G

F

F

A

V

A

A

S

S

V

T

L

Y

R

M

R
|
R

G

G

V

V

R

R

F

Y

V

V

Q

Q

A

V

P

P

T
|
T

L

L

L
|
L

A

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

S

T

P

P

H

L

G

G

K
|
K

N
|
N

L

L

I

I

G

G

A

A

F

I

H

W

Q

Q

P

P

S

T

L

K

V

I

L

Y

A

I

D

D

T

L

A

E

A

F

L

L

D

E

T
|
T

L

L

S
x
P

A

V

R

R

E
|
E

M

F

R

I

A

N

G

G

Y

M

A

A

E
|
E

V

V

A

I

K

K

Y

T

G

A

L

A

I

I

D

S

P

E

A

E

F

E

F

F

A

T

W

A

C

L

E

E

A

E

N

N

F

A

S

E

E

T

I

I

-

L

-

K

-

A

-

V

-

R

F

F

S

E

G

G

G

T

P

E

A

E

R

I

D

L

R

K

A

A

-

R

V

I

A

L

S

A

C

S

C

A

R

R

A

H

K
|
K

A

A

G

Y

V

V

V

S

R

A

D

D

E

E

R

R

E
|
E

D

G

G

G

E

L

R
|
R

A

N

L

L

L
|
L

N
|
N

L

W

G

G

H
|
H

T

S

F

I

A

G

H
|
H

A

A

L

I

E

E

R

A

L

I

T

L

R

-

Y

-

E

-

S

T

A

P

R

Q

L

I

V

L

H
|
H

G

G

E

E

A

C

V

V

A

A

I

I

G

G

L

M

A

V

L

K

A

E

F

A

R

E

F

L

S

A

A

R

R

H

L

L

G

G

L

I

C

L

P

K

G

G

Q

V

D

A

A

V

G

S

R

R

V

I

A

V

N

K

H

C

L

L

A

A

L

A

A

Y

G

G

L

L

P

P

T

T

T

S

L

L

R

K

Q

D

-

A