SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011391488.1 NCBI__GCF_000013085.1:WP_011391488.1 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)
47% identity, 98% coverage: 4:381/385 of query aligns to 70:441/445 of U3KRF2

query
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U3KRF2

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N122 (≠ D59) binding NAD(+)
DGE 153:155 (≠ AGE 88:90) binding NAD(+)
K158 (= K93) binding NAD(+)
GGVIGD 186:191 (= GGVIGD 121:126) binding NAD(+)
TT 211:212 (= TT 146:147) binding NAD(+)
K224 (= K159) binding NAD(+)
K233 (= K168) binding NAD(+)
TLNT 251:254 (≠ VLDT 186:189) binding NAD(+)
K308 (= K243) binding NAD(+)

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
48% identity, 95% coverage: 18:381/385 of query aligns to 2:361/365 of 3zokA

query
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active site: R122 (= R137), K144 (= K159), E186 (= E201), K228 (= K243), E238 (= E253), R242 (= R257), N246 (= N261), H249 (= H264), H253 (= H268), H266 (= H282)
binding glycine: K144 (= K159), K228 (= K243), R242 (= R257)
binding nicotinamide-adenine-dinucleotide: T44 (= T61), V45 (= V62), D73 (≠ A88), E75 (= E90), K78 (= K93), G106 (= G121), G107 (= G122), V108 (= V123), D111 (= D126), T131 (= T146), T132 (= T147), M134 (≠ L149), D138 (= D153), S139 (= S154), K144 (= K159), K153 (= K168), T174 (= T189), L175 (= L190), E179 (= E194), H266 (= H282)

Q9KNV2 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
49% identity, 90% coverage: 20:364/385 of query aligns to 4:340/361 of Q9KNV2

query
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Q9KNV2

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N41 (≠ D59) binding NAD(+)
DGEQYK 70:75 (≠ AGEATK 88:93) binding NAD(+)
GVIGD 104:108 (= GVIGD 122:126) binding NAD(+)
TT 128:129 (= TT 146:147) binding NAD(+)
K141 (= K159) binding NAD(+)
KN 150:151 (= KN 168:169) binding NAD(+)
CLTT 168:171 (≠ VLDT 186:189) binding NAD(+)

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
48% identity, 92% coverage: 18:372/385 of query aligns to 3:342/355 of 5eksA

query
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5eksA

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I

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

T

H

A

P

Y

L

G

G

K

K

N

N

L

M

V

L

G

G

A

A

F

F

H

Q

Q

Q

P

P

R

Q

L

V

V

V

L

L

A

A

D

D

T

M

T

A

V

Q

L

L

D

N

T
|
T

L
|
L

P

P

R

E

R

R

E
|
E

L

L

L

S

A

A

G

G

Y

L

G

A

E
|
E

V

V

V

I

K

K

Y

Y

G

A

V

L

I

L

D

G

D

D

P

E

A

D

F

F

F

L

D

V

W

W

L

L

E

E

H

N

G

M

S

D

A

G

L

L

I

V

A

A

G

R

D

D

G

A

G

D

A

L

R

L

I

A

H

E

A

A

V

V

L

Y

T

R

A

S

C

C

R

A

A

H

K
|
K

A

A

R

R

V

I

V

V

A

A

E

N

D

D

E

E

R

K

E

E

G

-

R

-

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

L

I

E

E

A

S

E

Y

T

L

G

G

F

Y

G

G

P

-

T

T

L

W

L

L

H
|
H

G

G

E

E

A

A

V

V

A

A

L

T

G

G

M

M

V

V

M

M

A

A

L

A

D

D

L

L

S

S

V

Q

R

R

L

L

G

G

L

W

C

I

P

S

P

N

A

E

D

D

A

V

A

A

R

R

L

T

R

K

A

K

H

I

L

I

D

Q

H

R

V

A

G

N

L

L

P

P

T

I

D

-

P

-

R

-

L

-

E

-

G

S

A

C

P

P

A

Q

W

I

N

P

A

L

E

D

R

D

L

F

L

L

A

G

A

Y

M

M

D

A

H

H

D

D

K

K

V

V

E

Q

D

-

G

-

K

-

V

L

T

R

F

L

V

V

L

L

A

L

R

K

G

Q

I

L

G

G

R

Q

S

A

L

V

L

I

W

T

R

K

E

D

A

F

D

D

T

V

active site: R120 (= R137), K142 (= K159), E184 (= E201), K226 (= K243), R237 (= R257), N241 (= N261), H244 (= H264), H248 (= H268), H261 (= H282)
binding magnesium ion: E184 (= E201), H244 (= H264), H261 (= H282)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D59), V45 (= V62), D71 (≠ A88), E73 (= E90), K76 (= K93), G104 (= G121), G105 (= G122), V106 (= V123), D109 (= D126), T129 (= T146), T130 (= T147), D136 (= D153), S137 (= S154), K142 (= K159), T172 (= T189), L173 (= L190), E177 (= E194)

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
49% identity, 90% coverage: 20:364/385 of query aligns to 5:339/360 of 3okfA

query
sites
3okfA

L

I

T

T

V

V

S

N

L

L

G

G

E

E

R

R

S

S

Y

Y

P

P

I

I

H

S

I

I

G

G

P

A

G

G

L

L

L

F

G

A

R

N

A

P

G

A

A

L

L

L

I

-

A

-

P

S

L

L

L

S

R

A

K

K

P

Q

R

K

V

V

F

V

V

I

V

V

T

T

D
x
N

A

H

T

T

V

V

A

A

A

P

L
|
L

H

Y

L

A

D

P

P

A

L

I

A

S

S

L

L

L

G

D

A

H

A

I

G

G

I

C

A

Q

H

H

D

A

H

L

V

L

V

E

L

L

P

P

A
x
D

G

G

E
|
E

A

Q

T

Y

K
|
K

S

T

F

L

S

E

Q

T

L

F

E

N

E

T

L

V

L

M

D

S

L

F

L

L

A

E

A

H

R

N

F

Y

E

S

R

R

S

D

T

V

L

V

L

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

V

V

G

G

F

F

A

A

I

C

L

Y

L

Q

R
|
R

G

G

V

V

D

D

F

F

I

I

Q

Q

I

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

V

N

N

T

H

A

P

Y

L

G

G

K

K

N

N

L

M

V

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

R

K

L

A

V

V

L

V

A

I

D

D

T

T

T

D

V

C

L

L

D

T

T
|
T

L
|
L

P

P

R

A

R

R

E
|
E

L

F

L

A

A

A

G

G

Y

M

G

A

E
|
E

V

V

V

I

K

K

Y

Y

G

G

V

I

I

I

D

Y

D

D

P

S

A

A

F

F

D

D

W

W

L

L

E

E

E

A

H

Q

G

M

S

E

A

A

L

L

I

Y

A

A

G

L

D

D

G

E

G

Q

A

A

R

L

I

T

H

Y

A

A

V

I

L

A

T

R

A

C

C

C

R

Q

A

I

K
|
K

A

A

R

E

V

V

A

A

E

Q

D

D

E

E

R

K

E

-

G

-

G

G

R

I

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

L

I

E

E

A

A

E

H

T

M

G

G

F

Y

G

G

P

-

T

N

L

W

L

L

H
|
H

G

G

E

E

A

A

V

V

A

S

L

A

G

G

M

T

V

V

M

M

A

A

L

A

D

K

L

T

S

A

V

Q

R

L

L

Q

G

G

L

L

C

I

P

D

P

A

A

S

D

Q

A

F

A

E

R

R

L

I

R

L

A

A

H

I

L

L

D

K

H

K

V

A

G

H

L

L

P

P

T

V

-

R

D

T

P

P

R

E

R

N

L

M

E

T

G

F

A

A

P

D

A

-

W

-

N

-

A

-

E

-

R

-

L

F

L

M

A

Q

A

H

M

M

D

M

H

R

D

D

K

K

V

V

E

L

D

A

G

G

K

E

V

L

T

R

F

L

V

V

L

L

A

P

R

T

G

S

I

I

G

G

R

T

S

S

active site: R120 (= R137), K142 (= K159), E184 (= E201), K226 (= K243), R238 (= R257), N242 (= N261), H245 (= H264), H249 (= H268), H262 (= H282)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D59), L48 (= L65), D71 (≠ A88), E73 (= E90), K76 (= K93), G104 (= G121), G105 (= G122), V106 (= V123), D109 (= D126), T129 (= T146), T130 (= T147), L132 (= L149), D136 (= D153), T172 (= T189), L173 (= L190), E177 (= E194)

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
48% identity, 95% coverage: 20:383/385 of query aligns to 5:362/363 of 6llaB

query
sites
6llaB

L

V

T

T

V

V

S

T

L

L

G

D

E

E

R

R

S

S

Y

Y

P

P

I

I

H

N

I

I

G

A

P

P

G

S

L

L

L

Y

G

Q

R

Q

A

Q

G

D

A

A

L

F

I

-

A

W

P

P

L

L

L

T

R

A

K

G

P

Q

R

R

V

A

F

M

V

I

V

V

T

T

D

N

A

E

T

T

V
x
L

A

A

A

P

L

L

H

Y

L

L

D

H

P

K

L

I

L

Q

A

T

S

V

L

L

G

E

A

V

A

S

G

G

I

V

A

K

H

V

D

D

H

S

V

I

L

L

P

P

A
x
D

G

G

E
|
E

A

Q

T

Y

K
|
K

S

S

F

L

S

F

Q

I

L

M

E

N

E

D

L

V

L

F

D

T

L

A

L

L

A

E

A

K

R

H

F

H

E

N

R

R

S

D

T

T

L

L

L

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

V

T

G

G

F

F

A

A

I

S

L

Y

L

Q

R
|
R

G

G

V

V

D

R

F

F

I

I

Q

Q

I

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

T

H

A

P

Y

L

G

G

K

K

N

N

L

M

V

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

R

A

L

S

V

V

L

V

A

I

D

D

T

L

T

D

V

C

L

L

D

K

T
|
T

L
|
L

P

P

R

K

R

R

E
|
E

L

L

L

S

A

S

G

G

Y

L

G

A

E
|
E

V

V

V

I

K

K

Y

Y

G

G

V

I

I

I

D

L

D

D

P

G

A

E

F

F

D

S

W

W

L

L

E

E

H

N

G

I

S

D

A

A

L

L

I

M

A

A

G

L

D

D

G

N

G

Q

A

A

R

M

I

A

H

Y

A

C

V

I

L

R

T

R

A

C

C

C

R

E

A

L

K
|
K

A

A

R

Q

V

V

A

A

E

A

D

D

E

E

R

K

E
|
E

-

T

G

S

G

G

R

L

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

L

I

E

E

A

A

E

E

T

M

G

G

F

Y

G

G

P

-

T

V

L

W

L

L

H
|
H

G

G

E

E

A

A

V

V

A

A

L

A

G

G

M

M

V

V

M

M

A

A

L

A

D

K

L

T

S

A

V

E

R

L

L

I

G

G

L

Q

C

F

P

T

P

P

A

E

D

Q

A

T

A

D

R

R

L

V

R

I

A

A

H

L

L

L

D

K

H

R

V

A

G

E

L

L

P

P

-

V

T

T

D

G

P

P

R

A

R

K

L

M

E

Q

G

-

A

-

P

-

A

-

W

-

N

-

A

P

E

D

R

D

L

Y

L

L

A

P

A

H

M

M

D

M

H

R

D

D

K

K

V

V

E

M

D

G

G

G

K

K

V

L

T

H

F

L

V

I

L

L

A

P

R

T

G

T

I

I

G

G

R

H

S

S

L

E

L

M

W

R

R

S

E

D

A

V

D

D

T

A

A

S

S

T

V

V

L

T

A

A

T

A

L

I

R

S

A

A

A

C

V

I

active site: R121 (= R137), K143 (= K159), E185 (= E201), K227 (= K243), E237 (= E253), R242 (= R257), N246 (= N261), H249 (= H264), H253 (= H268), H266 (= H282)
binding magnesium ion: E185 (= E201), H249 (= H264), H266 (= H282)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V62), D72 (≠ A88), E74 (= E90), K77 (= K93), G105 (= G121), G106 (= G122), V107 (= V123), D110 (= D126), T130 (= T146), T131 (= T147), L133 (= L149), D137 (= D153), K143 (= K159), T173 (= T189), L174 (= L190), E178 (= E194)

6lk2A Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+, NAD and chlorogenic acid (see paper)
48% identity, 94% coverage: 20:382/385 of query aligns to 5:357/357 of 6lk2A

query
sites
6lk2A

L

V

T

T

V

V

S

T

L

L

G

D

E

E

R

R

S

S

Y

Y

P

P

I

I

H

N

I

I

G

A

P

P

G

S

L

L

L

Y

G

Q

R

Q

A

Q

G

D

A

A

L

F

I

-

A

W

P

P

L

L

L

T

R

A

K

G

P

Q

R

R

V

A

F

M

V

I

V

V

T

T

D

N

A

E

T

T

V
x
L

A

A

A

P

L

L

H

Y

L

L

D

H

P

K

L

I

L

Q

A

T

S

V

L

L

G

E

A

V

A

S

G

G

I

V

A

K

H

V

D

D

H

S

V

I

L

L

P

P

A
x
D

G

G

E
|
E

A

Q

T

Y

K
|
K

S

S

F

L

S

F

Q

I

L

M

E

N

E

D

L

V

L

F

D

T

L

A

L

L

A

E

A

K

R

H

F

H

E

N

R

R

S

D

T

T

L

L

L

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

L

V

T

G

G

F

F

A

A

I

S

L

Y

L

Q

R
|
R

G

G

V

V

D

R

F

F

I

I

Q

Q

I

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

T

H

A

P

Y

L

G

G

K

K

N

N

L

M

V

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

R

A

L

S

V

V

L

V

A

I

D

D

T

L

T

D

V
x
C

L

L

D

K

T
|
T

L
|
L

P
|
P

R

K

R

R

E
|
E

L

L

L

S

A

S

G

G

Y

L

G

A

E
|
E

V

V

V

I

K

K

Y

Y

G

G

V

I

I

I

D

L

D

D

P

G

A

E

F

F

D

S

W

W

L

L

E

E

H

N

G

I

S

D

A

A

L

L

I

M

A

A

G

L

D

D

G

N

G

Q

A

A

R

M

I

A

H

Y

A

C

V

I

L

R

T

R

A

C

C

C

R

E

A

L

K
|
K

A

A

R

Q

V

V

A

A

E

A

D

D

E

E

R

-

E

-

G

-

G

G

R

L

R
|
R

A

A

L

L

N
|
N

L

L

G

G

H
|
H

T
|
T

F

F

G

G

H
|
H

A

A

L

I

E

E

A

A

E

E

T

M

G

G

F

Y

G

G

P

-

T

V

L

W

L

L

H
|
H

G

G

E

E

A

A

V

V

A

A

L

A

G

G

M

M

V

V

M

M

A

A

L

A

D

K

L

T

S

A

V

E

R

L

L

I

G

G

L

Q

C

F

P

T

P

P

A

E

D

Q

A

T

A

D

R

R

L

V

R

I

A

A

H

L

L

L

D

K

H

R

V

A

G

E

L

L

P

P

-

V

T

T

D

G

P

P

R

A

R

K

L

M

E

Q

G

-

A

-

P

-

A

-

W

-

N

-

A

P

E

D

R

D

L

Y

L

L

A

P

A

H

M

M

D

M

H

R

D

D

K

K

V

V

E

M

D

G

G

G

K

K

V

L

T

H

F

L

V

I

L

L

A

P

R

T

G

T

I

I

G

G

R

H

S

S

L

E

L

M

W

R

R

S

E

D

A

V

D

D

T

A

A

S

S

T

V

V

L

T

A

A

T

A

L

I

R

S

A

A

A

C

active site: R121 (= R137), K143 (= K159), E185 (= E201), K227 (= K243), R238 (= R257), N242 (= N261), H245 (= H264), H249 (= H268), H262 (= H282)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D153), E185 (= E201), K227 (= K243), R238 (= R257), N242 (= N261), H245 (= H264), T246 (= T265), H249 (= H268), H262 (= H282)
binding magnesium ion: E185 (= E201), H245 (= H264), H262 (= H282)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V62), D72 (≠ A88), E74 (= E90), K77 (= K93), G105 (= G121), G106 (= G122), V107 (= V123), D110 (= D126), T130 (= T146), T131 (= T147), L133 (= L149), D137 (= D153), S138 (= S154), C170 (≠ V186), T173 (= T189), L174 (= L190), P175 (= P191), E178 (= E194)

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
44% identity, 85% coverage: 45:370/385 of query aligns to 28:347/359 of Q5NFS1

query
sites
Q5NFS1

I

I

A

L

P

E

L

Y

L

V

R

T

K

N

P

K

R

Q

V

V

F

L

V

V

T

T

D
x
N

A

T

T

T

V

V

A

A

A

K

L

L

H

Y

L

L

D

T

P

K

L

F

L

L

A

A

S

A

L

L

G

-

A

V

A

D

G

D

I

L

A

D

H

V

D

R

H

T

V

C

V

I

L

L

P

E

A
x
D

G
|
G

E
|
E

A
x
Q

T
x
Y

K
|
K

S

S

F

Q

S

Q

Q

S

L

L

E

D

E

K

L

I

L

L

D

S

L

T

L

L

A

E

A

N

R

H

F

F

E

T

R

R

-

N

S

S

T

T

T

V

L

L

L

V

A

A

L

L

G

G

G
|
G

V
|
V

I
|
I

G
|
G

D
|
D

L

I

V

T

G

G

F

F

A

A

I

I

L

Y

L

Q

R

R

G

G

V

I

D

D

F

F

I

I

Q

Q

I

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

T

H

A

Q

Y

L

G

G

K

K

N

N

L

M

V

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

R

K

L

V

V

V

L

Y

A

T

D

S

T

I

T

E

V
x
F

L
x
Y

D
x
K

T
|
T

L

L

P

P

R

Q

R

R

E

E

L

Y

L

I

A

A

G

G

Y

M

G

A

E

E

V

V

K

K

Y

Y

G

A

V

F

I

I

D

S

D

K

P

D

A

-

F

F

F

Y

D

L

W

W

L

L

E

D

E

S

H

N

G

R

S

D

A

K

L

I

I

L

A

A

G

K

D

D

G

S

G

V

A

T

R

L

I

I

H

E

A

M

V

V

L

K

T

R

A

S

C

C

R

Q

A

I

K

K

A

A

R

Q

V

V

A

A

E

M

D

D

E

E

R

K

E

E

-

L

G

T

G

G

R

A

R

R

A

A

L

I

L

L

N

N

L

F

G

G

H

H

T

T

F

F

G

G

H

H

A

A

L

I

E

E

A

K

E

C

T

Q

G

N

F

Y

G

-

P

R

T

G

L

L

L

K

H

H

G

G

E

E

A

A

V

V

A

G

L

V

G

G

M

M

V

A

M

Q

A

A

L

I

D

D

L

F

S

S

V

H

R

Y

L

L

G

G

L

L

C

I

P

S

P

Q

A

Q

D

Q

A

A

A

K

R

D

L

F

R

N

A

D

H

F

L

I

D

V

H

S

V

F

G

G

L

I

P

S

T

I

D

D

-

F

P

P

R

N

R

D

L

I

E

-

G

-

A

-

P

-

A

-

W

-

N

C

A

Q

E

K

R

E

L

F

L

L

A

E

A

A

M

M

D

L

H

L

D

D

K

K

V

N

E

S

D

N

G

K

K

E

V

L

T

K

F

F

V

I

L

L

A

I

R

E

G

N

I

I

G

G

R

S

S

L

L

S

L

L

W

Q

R

K

E

Q

A

S

N42 (≠ D59) binding NAD(+)
DGEQYK 70:75 (≠ AGEATK 88:93) binding NAD(+)
GVIGD 105:109 (= GVIGD 122:126) binding NAD(+)
TT 129:130 (= TT 146:147) binding NAD(+)
K142 (= K159) binding NAD(+)
FYKT 169:172 (≠ VLDT 186:189) binding NAD(+)

P56081 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
40% identity, 89% coverage: 20:362/385 of query aligns to 4:322/343 of P56081

query
sites
P56081

L

I

T

L

V

I

S

P

L

L

G

K

E

E

R

K

S

N

Y

Y

P

K

I

V

H

F

I

L

G

G

P

E

G

-

L

-

G

-

R

-

A

-

G

-

A

-

L

-

I

L

A

P

P

E

L

I

L

K

R

L

K

K

P

Q

R

K

V

A

F

L

V

I

T

S

D

D

A

S

T

I

V

V

A

A

A

G

L

L

H

H

L

L

D

P

P

Y

L

L

A

E

S

R

L

L

G

K

A

A

A

L

G

E

I

V

A

R

H

V

D

-

H

-

V

C

V

V

L

I

P

E

A
x
S

G
|
G

E
|
E

A
x
K

T
x
Y

K
|
K

S

N

F

F

S

H

Q

S

L

L

E

E

E

R

L

I

L

L

D

N

L

N

L

A

L

F

A

E

A

M

R

Q

F

L

E

N

R

R

S

H

T

S

T

L

L

M

L

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

S

D

D

L

M

V

V

G

G

F

F

A

A

A

S

I

I

L

Y

L

F

R

R

G

G

V

I

D

D

F

F

I

I

Q

N

I

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

T

T

A

P

Y

Y

G

G

K

K

N
|
N

L

L

V

I

G

G

A

S

F

F

H

H

Q

Q

P

P

R

K

L

A

V

V

L

Y

A

M

D

D

T

L

T

A

V
x
F

L
|
L

D
x
K

T
|
T

L

L

P

E

R

K

R

R

E

E

L

F

L

Q

A

A

G

G

Y

V

G

A

E

E

V

I

K

K

Y

M

G

A

V

V

I

C

D

F

D

D

P

K

A

N

F

L

F

V

D

E

W

R

L

L

E

E

E

T

H

K

G

D

S

L

A

K

L

D

I

C

A

L

G

E

D

E

G

-

A

-

R

-

I

-

H

-

A

V

V

I

L

F

T

Q

A

S

C

V

R

N

A

I

K

K

A

A

R

Q

V

V

A

V

E

Q

D

D

E

E

R

K

E

E

G

Q

G

N

R

I

R

R

A

A

L

G

L

L

N

N

L

Y

G

G

H

H

T

T

F

F

G

G

H

H

A

A

L

I

E

E

A

K

E

E

T

T

G

D

F

Y

G

-

P

E

T

R

L

F

L

L

H

H

G

G

E

E

A

A

V

I

A

A

L

I

G

G

M

M

V

R

M

M

A

A

L

N

D

D

L

L

S

A

V

L

R

S

L

L

G

G

L

M

C

L

P

T

P

L

A

K

D

E

A

Y

A

E

R

R

L

I

R

E

A

N

H

L

L

L

D

K

H

K

V

F

G

D

L

L

P

I

T

F

D

H

P

Y

R

K

R

I

L

L

E

D

G

L

A

Q

P

K

A

F

W

Y

N

-

A

-

E

E

R

R

L

L

L

F

A

L

A

-

M

-

D

-

H

-

D

D

K

K

V

S

E

E

D

N

G

K

K

T

V

I

T

K

F

F

V

I

L

L

A

P

R

K

G

G

I

V

G

G

SGEKYK 61:66 (≠ AGEATK 88:93) binding NAD(+)
GV 95:96 (= GV 122:123) binding NAD(+)
TT 119:120 (= TT 146:147) binding NAD(+)
N142 (= N169) binding NAD(+)
FLKT 159:162 (≠ VLDT 186:189) binding NAD(+)

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
44% identity, 85% coverage: 45:370/385 of query aligns to 31:342/354 of 5hvnA

query
sites
5hvnA

I

I

A

L

P

E

L

Y

L

V

R

T

K

N

P

K

R

Q

V

V

F

L

V

V

T

T

D
x
N

A

T

T

T

V

V

A

A

A

K

L
|
L

H

Y

L

L

D

T

P

K

L

F

L

L

A

A

S

A

L

L

G

-

A

V

A

D

G

D

I

L

A

D

H

V

D

R

H

T

V

C

V

I

L

L

P

E

A
x
D

G

G

E
|
E

A

Q

T

Y

K
|
K

S

S

F

Q

S

Q

Q

S

L

L

E

D

E

K

L

I

L

L

D

S

L

T

L

L

A

E

A

N

R

H

F

F

E

T

R

R

-

N

S

S

T

T

T

V

L

L

L

V

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

I

V

T

G

G

F

F

A

A

I

I

L

Y

L

Q

R
|
R

G

G

V

I

D

D

F

F

I

I

Q

Q

I

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

T

H

A

Q

Y

L

G

G

K

K

N

N

L

M

V

I

G

G

A

A

F

F

H

Y

Q

Q

P

P

R

K

L

V

V

V

L

Y

A

T

D

S

T

I

T

E

V
x
F

L

Y

D

K

T
|
T

L
|
L

P

P

R

Q

R

R

E
|
E

L

Y

L

I

A

A

G

G

Y

M

G

A

E
|
E

V

V

K

K

Y

Y

G

A

V

F

I

I

D

S

D

K

P

D

A

-

F

F

F

Y

D

L

W

W

L

L

E

D

E

S

H

N

G

R

S

D

A

K

L

I

I

L

A

A

G

K

D

D

G

S

G

V

A

T

R

L

I

I

H

E

A

M

V

V

L

K

T

R

A

S

C

C

R

Q

A

I

K
|
K

A

A

R

Q

V

V

A

A

E

M

D

D

E

T

R

-

E

-

G

-

G

G

R

A

R
|
R

A

A

L

I

L

L

N
|
N

L

F

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

L

I

E

E

A

K

E

C

T

Q

G

N

F

Y

G

-

P

R

T

G

L

L

L

K

H
|
H

G

G

E

E

A

A

V

V

A

G

L

V

G

G

M

M

V

A

M

Q

A

A

L

I

D

D

L

F

S

S

V

H

R

Y

L

L

G

G

L

L

C

I

P

S

P

Q

A

Q

D

Q

A

A

A

K

R

D

L

F

R

N

A

D

H

F

L

I

D

V

H

S

V

F

G

G

L

I

P

S

T

I

D

D

-

F

P

P

R

N

R

D

L

I

E

-

G

-

A

-

P

-

A

-

W

-

N

C

A

Q

E

K

R

E

L

F

L

L

A

E

A

A

M

M

D

L

H

L

D

D

K

N

K

K

V

-

E

-

D

-

G

-

K

E

V

L

T

K

F

F

V

I

L

L

A

I

R

E

G

N

I

I

G

G

R

S

S

L

L

S

L

L

W

Q

R

K

E

Q

A

S

active site: R123 (= R137), K145 (= K159), E187 (= E201), K228 (= K243), R239 (= R257), N243 (= N261), H246 (= H264), H250 (= H268), H263 (= H282)
binding nicotinamide-adenine-dinucleotide: N45 (≠ D59), L51 (= L65), D73 (≠ A88), E75 (= E90), K78 (= K93), G107 (= G121), G108 (= G122), V109 (= V123), D112 (= D126), T132 (= T146), T133 (= T147), L135 (= L149), D139 (= D153), K145 (= K159), F172 (≠ V186), T175 (= T189), L176 (= L190), E180 (= E194)

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
42% identity, 80% coverage: 56:364/385 of query aligns to 39:367/1555 of 6hqvA

query
sites
6hqvA

V

L

V

I

T

T

D
|
D

A

T

T
x
N

V
x
L

A

Y

A

T

L

T

H

Y

L

V

D

P

P

P

L

F

L

Q

A

A

S

V

L

F

G

E

A

A

G

A

I

P

A

R

H

D

D

V

H

R

V

L

-

T

-

Y

-

A

L

I

P

P

A

P

G

G

E
|
E

A

Y

T

S

K
|
K

S

S

F

R

S

E

Q

T

L

K

E

A

E

E

L

I

L

E

D

D

L

W

L

M

L

L

A

S

A

H

R

A

F

C

E

T

R

R

S

D

T

T

T

V

L

I

A

A

L

L

G

G

G
|
G

V
|
V

I

I

G

G

D
|
D

L

M

V

I

G

G

F

Y

A

V

A

A

I

T

L

F

L

M

R
|
R

G

G

V

V

D

R

F

F

I

V

Q

Q

I

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

T

T

A

P

Y

M

G

G

K
|
K

N

N

L

L

V

I

G

G

A

A

F

F

H

W

Q

Q

P

P

R

R

L

R

V

I

L

Y

A

I

D

D

T

L

T

A

V

F

L

L

D

E

T
|
T

L
|
L

P
|
P

R

V

R

R

E
|
E

L

F

L

I

A

N

G

G

Y

M

G

A

E
|
E

V

V

V

I

K

K

Y

T

G

A

V

A

I

I

D

W

D

N

P

E

A

T

F

E

F

F

D

T

W

A

L

L

E

E

H

N

G

A

S

A

A

A

L

I

I

L

-

E

-

A

-

V

-

R

-

S

-

K

A

A

G

S

D

S

G

P

G

A

A

A

R

R

I

L

-

A

-

P

-

I

-

R

-

H

-

I

-

L

-

K

H

R

A

I

V

V

L

L

T

G

A

S

C

A

R

R

A

V

K
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K

A

A

R

E

V

V

A

S

E

A

D

D

E

E

R

R

E
|
E

G

G

R

L

R
|
R

A

N

L

L

N
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N

L

F

G

G

H
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H

T

S

F

I

G

G

H
|
H

A

A

L

Y

E

E

A

A

E

I

T

-

G

-

F

L

G

A

P

P

T

Q

L

V

L

L

H
|
H

G

G

E

E

A

C

V

V

A

A

L

I

G

G

M

M

V

V

M

K

A

E

L

A

D

E

L

L

S

A

V

R

R

Y

L

L

G

G

L

V

C

L

P

R

P

P

A

S

D

A

A

V

A

A

R

R

L

L

R

T

A

K

H

L

L

I

D

A

H

S

V

Y

G

D

L

L

P

P

T

T

-

S

-

V

-

H

D

D

P

K

R

R

-

I

-

A

R

K

L

L

E

S

G

A

A

G

P

K

A

E

W

C

N

P

A

V

E

D

R

V

L

L

A

Q

A

K

M

M

D

A

H

V

D

D

K

K

V

N

E

E

D

G

G

R

K

K

V

K

T

K

F

I

V

V

L

L

A

L

R

S

G

A

I

I

G

G

R

K

S

T

active site: R123 (= R137), K145 (= K159), E187 (= E201), K243 (= K243), E253 (= E253), R257 (= R257), N261 (= N261), H264 (= H264), H268 (= H268), H280 (= H282)
binding glutamic acid: D139 (= D153), K145 (= K159), E187 (= E201), K243 (= K243), R257 (= R257), H264 (= H264), H280 (= H282)
binding nicotinamide-adenine-dinucleotide: D42 (= D59), N44 (≠ T61), L45 (≠ V62), E76 (= E90), K79 (= K93), G107 (= G121), G108 (= G122), V109 (= V123), D112 (= D126), T132 (= T146), T133 (= T147), L135 (= L149), D139 (= D153), S140 (= S154), K145 (= K159), K154 (= K168), T175 (= T189), L176 (= L190), P177 (= P191), E180 (= E194), H280 (= H282)
binding zinc ion: E187 (= E201), H264 (= H264), H280 (= H282)

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

3clhA Crystal structure of 3-dehydroquinate synthase (dhqs)from helicobacter pylori (see paper)
41% identity, 78% coverage: 20:320/385 of query aligns to 1:274/308 of 3clhA

query
sites
3clhA

L

I

T

L

V

I

S

P

L

L

G

K

E

E

R

K

S

N

Y

Y

P

K

I

V

H

F

I

L

G

G

P

E

G

-

L

-

G

-

R

-

A

-

G

-

A

-

L

-

I

L

A

P

P

E

L

I

L

K

R

L

K

K

P

Q

R

K

V

A

F

L

V

I

T

S

D

D

A

S

T
x
I

V
|
V

A

A

A

G

L

L

H
|
H

L

L

D

P

P

Y

L

L

A

E

S

R

L

L

G

K

A

A

A

L

G

E

I

V

A

R

H

V

D

-

H

-

V

C

V

V

L

I

P

E

A
x
S

G

G

E
|
E

A

K

T

Y

K
|
K

S

N

F

F

S

H

Q

S

L

L

E

E

E

R

L

I

L

L

D

N

L

N

L

A

L

F

A

E

A

M

R

Q

F

L

E

N

R

R

S

H

T

S

T

L

L

M

L

I

A

A

L

L

G

G

G
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G

V
|
V

I

I

G

S

D
|
D

L

M

V

V

G

G

F

F

A

A

A

S

I

I

L

Y

L

F

R
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R

G

G

V

I

D

D

F

F

I

I

Q

N

I

I

P

P

T
|
T

L

L

L
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L

A

A

Q

Q

V

V

D
|
D

S
x
A

S

S

V

V

G

G

K
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K

T

T

G

G

I

I

N

N

T

T

A

P

Y

Y

G

G

K

K

N
|
N

L

L

V

I

G

G

A

S

F

F

H

H

Q

Q

P

P

R

K

L

A

V

V

L

Y

A

M

D

D

T

L

T

A

V

F

L

L

D

K

T
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T

L
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L

P

E

R

K

R

R

E
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E

L

F

L

Q

A

A

G

G

Y

V

G

A

E
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E

V

I

K

K

Y

M

G

A

V

V

I

C

D

F

D

D

P

K

A

N

F

L

F

V

D

E

W

R

L

L

E

E

E

T

H

K

G

D

S

L

A

K

L

D

I

C

A

L

G

E

D

E

G

-

A

-

R

-

I

-

H

-

A

V

V

I

L

F

T

Q

A

S

C

V

R

N

A

I

K
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K

A

A

R

Q

V

V

A

-

E

-

D

-

E

-

R

-

E

-

G

-

R

-

R
|
R

A

A

L

G

L

L

N
|
N

L

Y

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

L

I

E

E

A

K

E

E

T

T

G

D

F

Y

G

-

P

E

T

R

L

F

L

L

H
|
H

G

G

E

E

A

A

V

I

A

A

L

I

G

G

M

M

V

R

M

M

A

A

L

N

D

D

L

L

S

A

V

L

R

S

L

L

G

G

L

M

C

L

P

T

P

L

A

K

D

E

A

Y

A

E

R

R

L

I

R

E

A

N

H

L

L

L

D

K

H

K

V

F

G

D

L

L

active site: R107 (= R137), K129 (= K159), E171 (= E201), K207 (= K243), R212 (= R257), N216 (= N261), H219 (= H264), H223 (= H268), H236 (= H282)
binding nicotinamide-adenine-dinucleotide: I33 (≠ T61), V34 (= V62), H38 (= H66), S58 (≠ A88), E60 (= E90), K63 (= K93), G91 (= G121), G92 (= G122), V93 (= V123), D96 (= D126), T116 (= T146), T117 (= T147), L119 (= L149), D123 (= D153), A124 (≠ S154), K129 (= K159), N139 (= N169), T159 (= T189), L160 (= L190),