SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_013450358.1 NCBI__GCF_000183405.1:WP_013450358.1 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)
38% identity, 99% coverage: 1:350/355 of query aligns to 1:359/361 of Q9KNV2

query
sites
Q9KNV2

M

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N41 (≠ D43) binding NAD(+)
DGEQYK 70:75 (≠ SSEHNK 63:68) binding NAD(+)
GVIGD 104:108 (≠ GIVGD 97:101) binding NAD(+)
TT 128:129 (= TT 121:122) binding NAD(+)
K141 (= K134) binding NAD(+)
KN 150:151 (= KN 143:144) binding NAD(+)
CLTT 168:171 (≠ FLAT 161:164) binding NAD(+)

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
38% identity, 99% coverage: 1:350/355 of query aligns to 2:358/360 of 3okfA

query
sites
3okfA

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active site: R120 (= R112), K142 (= K134), E184 (= E176), K226 (= K218), R238 (= R232), N242 (= N236), H245 (= H239), H249 (= H243), H262 (= H255)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D43), L48 (= L49), D71 (≠ S63), E73 (= E65), K76 (= K68), G104 (= G96), G105 (= G97), V106 (≠ I98), D109 (= D101), T129 (= T121), T130 (= T122), L132 (= L124), D136 (= D128), T172 (= T164), L173 (= L165), E177 (= E169)

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
46% identity, 70% coverage: 1:248/355 of query aligns to 2:258/363 of 6llaB

query
sites
6llaB

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active site: R121 (= R112), K143 (= K134), E185 (= E176), K227 (= K218), E237 (= E228), R242 (= R232), N246 (= N236), H249 (= H239), H253 (= H243)
binding magnesium ion: E185 (= E176), H249 (= H239)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V46), D72 (≠ S63), E74 (= E65), K77 (= K68), G105 (= G96), G106 (= G97), V107 (≠ I98), D110 (= D101), T130 (= T121), T131 (= T122), L133 (= L124), D137 (= D128), K143 (= K134), T173 (= T164), L174 (= L165), E178 (= E169)

Sites not aligning to the query:

active site: 266
binding magnesium ion: 266

P56081 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
41% identity, 83% coverage: 58:351/355 of query aligns to 56:342/343 of P56081

query
sites
P56081

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K

L

K

K

V

E

L

Y

D

E

D

R

I

I

E

E

N

N

I

L

F

L

G

K

T

K

Y

F

D

D

Y

L

D

I

L

F

N

H

Y

Y

K

K

V

I

R

L

D

D

F

L

A

Q

L

K

F

F

T

Y

N

E

A

R

I

L

G

F

S

L

D

D

K

K

A

S

M

E

S

N

S

K

G

T

I

I

V

K

L

F

A

I

L

L

T

P

S

K

D

G

V

V

G

G

S

A

G

F

I

E

I

V

K

A

E

S

G

H

I

I

D

P

L

K

D

E

S

T

I

I

K

I

K

K

F

V

F

L

E

E

G

-

A

-

R

K

W

W

SGEKYK 61:66 (≠ SSEHNK 63:68) binding NAD(+)
GV 95:96 (≠ GI 97:98) binding NAD(+)
TT 119:120 (= TT 121:122) binding NAD(+)
N142 (= N144) binding NAD(+)
FLKT 159:162 (≠ FLAT 161:164) binding NAD(+)

6lk2A Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+, NAD and chlorogenic acid (see paper)
46% identity, 70% coverage: 1:248/355 of query aligns to 2:254/357 of 6lk2A

query
sites
6lk2A

M

M

E

E

K

K

V

V

R

T

V

V

N

T

L

L

N

D

Y

-

S

-

K

-

D

E

Y

R

S

S

Y

Y

D

P

I

I

L

N

I

I

D

A

H

P

D

S

F

L

V

Y

G

Q

N

Q

E

Q

-

D

-

A

L

F

K

W

G

P

I

L

S

T

N

A

Y

G

N

Q

R

R

A

A

H

M

L

I

V

V

V

T

D

N

K

E

N

T

V
x
L

Y

A

E

P

L

L

Y

Y

-

L

-

H

-

K

-

I

-

Q

-

T

-

V

-

L

-

E

A

V

S

S

F

G

F

V

G

K

G

V

D

D

I

S

F

I

L

I

L

L

T

P

S
x
D

S

G

E
|
E

H

Q

N

Y

K
|
K

N

S

L

L

D

F

T

I

V

M

Y

N

D

D

I

V

L

F

K

T

F

A

L

L

K

L

N

E

K

K

K

H

A

H

L

N

R

R

N

D

D

T

T

T

L

L

F

I

A

A

V

L

G

G

G
|
G

I
x
V

V

I

G

G

D
|
D

V

L

A

T

G

G

F

F

A

A

S

A

I

S

Y

Y

M

Q

R
|
R

G

G

I

V

S

R

F

F

I

I

Q

Q

V

V

P

P

T
|
T

L

L

L
|
L

S

S

M

Q

V

V

D
|
D

S
|
S

S

S

V

V

G

G

K
|
K

T

T

G

A

V

V

N

N

L

H

G

P

D

L

V

G

K

K

N

N

L

M

V

I

G

G

S

A

F

F

Y

Y

Q

Q

P

P

K

A

K

S

V

V

L

V

I

I

D

D

T

L

L

D

F
x
C

L

L

A

K

T
|
T

L
|
L

P
|
P

E

K

D

R

E
|
E

F

L

K

S

S

S

G

G

L

L

A

A

E
|
E

V

V

I

I

K

K

Y

Y

A

G

L

I

F

L

D

D

K

G

E

E

L

F

Y

F

E

S

F

W

L

L

V

E

H

E

N

N

K

I

S

D

D

A

V

L

V

M

K

A

R

L

K

D

N

N

D

Q

V

A

M

M

I

A

K

Y

I

C

I

I

K

R

R

R

C

C

E

E

L

L

K
|
K

A

A

E

Q

V

V

E

A

D

D

E

E

T

-

E

-

Q

-

G

G

I

L

R
|
R

K

A

L

L

N
|
N

L

L

G

G

H
|
H

T
|
T

F

F

G

G

H
|
H

A

A

I

I

E

E

V

A

D

E

active site: R121 (= R112), K143 (= K134), E185 (= E176), K227 (= K218), R238 (= R232), N242 (= N236), H245 (= H239), H249 (= H243)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D128), E185 (= E176), K227 (= K218), R238 (= R232), N242 (= N236), H245 (= H239), T246 (= T240), H249 (= H243)
binding magnesium ion: E185 (= E176), H245 (= H239)
binding nicotinamide-adenine-dinucleotide: L46 (≠ V46), D72 (≠ S63), E74 (= E65), K77 (= K68), G105 (= G96), G106 (= G97), V107 (≠ I98), D110 (= D101), T130 (= T121), T131 (= T122), L133 (= L124), D137 (= D128), S138 (= S129), C170 (≠ F161), T173 (= T164), L174 (= L165), P175 (= P166), E178 (= E169)

Sites not aligning to the query:

U3KRF2 3-dehydroquinate synthase, chloroplastic; EC 4.2.3.4 from Actinidia chinensis var. chinensis (Chinese soft-hair kiwi) (see paper)
46% identity, 65% coverage: 60:288/355 of query aligns to 150:379/445 of U3KRF2

query
sites
U3KRF2

L

I

L

L

T

P

S
x
D

S
x
G

E
|
E

H

K

N

Y

K
|
K

N

N

L

M

D

D

T

T

V

L

Y

M

D

K

I

V

L

F

K

D

F

K

L

A

K

I

N

E

K

S

K

R

A

L

L

D

R

R

N

R

D

C

T

T

L

F

F

V

A

A

V

L

G

G

G
|
G

I
x
V

V
x
I

G
|
G

D
|
D

V

M

A

C

G

G

F

Y

A

A

S

A

I

S

Y

F

M

L

R

R

G

G

I

V

S

N

F

F

I

I

Q

Q

V

I

P

P

T
|
T

L

V

L

M

S

A

M

Q

V

V

D

D

S

S

V

V

G

G

K
|
K

T

T

G

G

V

I

N

N

L

H

G

R

D

L

V

G

K
|
K

N

N

L

L

V

I

G

G

S

A

F

F

Y

Y

Q

Q

P

P

K

Q

K

C

V

V

L

L

I

I

D

D

T

T

L

D

F
x
T

L
|
L

A
x
N

T
|
T

L

L

P

P

E

D

D

R

E

E

F

L

K

A

S

S

G

G

L

L

A

A

E

E

V

V

I

V

K

K

Y

Y

A

G

L

L

L

I

F

R

D

D

K

A

E

N

L

F

Y

F

E

E

F

W

L

Q

V

E

H

K

N

N

K

M

S

P

D

A

V

L

V

M

K

A

R

R

K

D

N

P

D

S

V

A

M

L

I

A

K

Y

I

A

I

I

K

K

R

R

C

S

C

C

E

E

L

N

K
|
K

A

A

E

E

V

V

E

S

E

L

D

D

E

E

T

K

E

E

Q

S

G

G

I

L

R

R

K

A

L

T

L

L

N

N

L

L

G

G

H

H

T

T

F

F

G

G

H

H

A

A

I

I

E

E

V

T

D

G

S

F

D

G

H

Y

-

G

E

Q

I

W

K

L

H

H

G

G

L

E

A

A

V

V

A

A

K

A

G

G

V

M

Y

V

L

M

E

A

A

V

L

D

F

M

A

S

Y

Y

E

R

K

L

G

G

M

W

I

I

G

D

K

E

K

S

V

I

L

V

D

N

D

R

I

A

E

H

N

N

I

I

F

L

DGE 153:155 (≠ SSE 63:65) binding NAD(+)
K158 (= K68) binding NAD(+)
GGVIGD 186:191 (≠ GGIVGD 96:101) binding NAD(+)
TT 211:212 (= TT 121:122) binding NAD(+)
K224 (= K134) binding NAD(+)
K233 (= K143) binding NAD(+)
TLNT 251:254 (≠ FLAT 161:164) binding NAD(+)
K308 (= K218) binding NAD(+)

Sites not aligning to the query:

122 binding NAD(+)

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
46% identity, 65% coverage: 60:288/355 of query aligns to 70:299/365 of 3zokA

query
sites
3zokA

L

I

L

L

T

P

S
x
D

S

G

E
|
E

H

K

N

Y

K
|
K

N

N

L

M

D

D

T

T

V

L

Y

M

D

K

I

V

L

F

K

D

F

K

L

A

K

I

N

E

K

S

K

R

A

L

L

D

R

R

N

R

D

C

T

T

L

F

F

V

A

A

V

L

G

G

G
|
G

I
x
V

V

I

G

G

D
|
D

V

M

A

C

G

G

F

Y

A

A

S

A

I

S

Y

F

M

L

R
|
R

G

G

I

V

S

N

F

F

I

I

Q

Q

V

I

P

P

T
|
T

L

V

L
x
M

S

A

M

Q

V

V

D
|
D

S
|
S

S

S

V

V

G

G

K
|
K

T

T

G

G

V

I

N

N

L

H

G

R

D

L

V

G

K
|
K

N

N

L

L

V

I

G

G

S

A

F

F

Y

Y

Q

Q

P

P

K

Q

K

C

V

V

L

L

I

I

D

D

T

T

L

D

F

T

L

L

A

N

T
|
T

L
|
L

P

P

E

D

D

R

E
|
E

F

L

K

A

S

S

G

G

L

L

A

A

E
|
E

V

V

I

V

K

K

Y

Y

A

G

L

L

L

I

F

R

D

D

K

A

E

N

L

F

Y

F

E

E

F

W

L

Q

V

E

H

K

N

N

K

M

S

P

D

A

V

L

V

M

K

A

R

R

K

D

N

P

D

S

V

A

M

L

I

A

K

Y

I

A

I

I

K

K

R

R

C

S

C

C

E

E

L

N

K
|
K

A

A

E

E

V

V

E

S

E

L

D

D

E

E

T

K

E
|
E

Q

S

G

G

I

L

R
|
R

K

A

L

T

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

V

T

D

G

S

F

D

G

H

Y

-

G

E

Q

I

W

K

L

H
|
H

G

G

L

E

A

A

V

V

A

A

K

A

G

G

V

M

Y

V

L

M

E

A

A

V

L

D

F

M

A

S

Y

Y

E

R

K

L

G

G

M

W

I

I

G

D

K

E

K

S

V

I

L

V

D

N

D

R

I

A

E

H

N

N

I

I

F

L

active site: R122 (= R112), K144 (= K134), E186 (= E176), K228 (= K218), E238 (= E228), R242 (= R232), N246 (= N236), H249 (= H239), H253 (= H243), H266 (= H255)
binding glycine: K144 (= K134), K228 (= K218), R242 (= R232)
binding nicotinamide-adenine-dinucleotide: D73 (≠ S63), E75 (= E65), K78 (= K68), G106 (= G96), G107 (= G97), V108 (≠ I98), D111 (= D101), T131 (= T121), T132 (= T122), M134 (≠ L124), D138 (= D128), S139 (= S129), K144 (= K134), K153 (= K143), T174 (= T164), L175 (= L165), E179 (= E169), H266 (= H255)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 44, 45

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
37% identity, 93% coverage: 1:330/355 of query aligns to 2:340/359 of Q5NFS1

query
sites
Q5NFS1

M

I

E

S

K

K

V

L

R

S

V

V

N

N

L

P

N

T

Y

F

S

S

K

P

D

-

Y

-

S

S

Y

Y

D

N

I

I

L

I

I

V

D

D

H

S

-

V

-

L

D

D

F

F

V

-

G

S

N

H

E

I

L

L

K

E

G

Y

I

V

S

T

N

N

Y

-

N

K

R

Q

A

V

H

L

L

V

V

V

V

T

D
x
N

K

T

N

T

V

V

Y

A

E

K

L

L

Y

Y

A

L

S

T

F

K

F

F

G

L

G

A

D

A

I

L

F

V

-

D

-

L

-

D

-

V

-

R

-

T

-

C

L

I

L

L

T

E

S
x
D

S
x
G

E
|
E

H
x
Q

N
x
Y

K
|
K

N

S

L

Q

D

Q

T

S

V

L

Y

D

D

K

I

I

L

L

K

S

F

T

L

L

K

L

N

E

K

N

K

H

A

F

L

T

R

R

N

N

D

S

T

T

-

V

L

L

F

V

A

A

V

L

G

G

G
|
G

I
x
V

V
x
I

G
|
G

D
|
D

V

I

A

T

G

G

F

F

A

A

S

A

I

I

Y

Y

M

Q

R

R

G

G

I

I

S

D

F

F

I

I

Q

Q

V

I

P

P

T
|
T

L

L

S

S

M

Q

V

V

D

D

S

S

V

V

G

G

K
|
K

T

T

G

A

V

I

N

N

L

H

G

Q

D

L

V

G

K

K

N

N

L

M

V

I

G

G

S

A

F

F

Y

Y

Q

Q

P

P

K

K

K

V

V

V

L

Y

I

T

D

S

T

I

L

E

F
|
F

L
x
Y

A
x
K

T
|
T

L

L

P

P

E

Q

D

R

E

E

F

Y

K

I

S

A

G

G

L

M

A

A

E

E

V

V

I

V

K

K

Y

Y

A

A

L

F

L

I

F

-

D

S

K

K

E

D

L

F

Y

Y

E

L

F

W

L

L

V

D

H

S

N

N

K

R

S

D

D

K

V

I

V

L

K

A

R

K

K

D

N

S

D

V

V

T

M

L

I

I

K

E

I

M

I

V

K

K

R

R

C

S

C

C

E

Q

L

I

K

K

A

A

E

Q

V

V

E

A

E

M

D

D

E

E

T

K

E

E

-

L

Q

T

G

G

I

A

R

R

K

A

L

I

L

L

N

N

L

F

G

G

H

H

T

T

F

F

G

G

H

H

A

A

I

I

E

E

V

K

D

C

S

Q

D

N

H

Y

E

R

-

G

I

L

K

K

H

H

G

G

L

E

A

A

V

V

A

G

K

V

G

G

V

M

Y

A

L

Q

E

A

A

I

L

D

F

F

A

S

Y

H

E

Y

K

L

G

G

M

L

I

I

G

S

K

Q

V

Q

L

A

D

K

D

D

I

F

E

N

N

D

I

F

F

I

G

V

T

S

Y

F

D

G

Y

I

D

S

L

I

N

D

Y

F

K

P

V

-

R

N

D

D

F

I

A

C

L

Q

-

K

-

E

F

F

T

L

N

E

A

A

I

M

G

L

S

L

D

D

K

K

A

N

M

S

S

N

S

K

G

E

I

L

V

K

L

F

A

I

L

L

T

I

S

E

D

N

V

I

G

G

S

S

N42 (≠ D43) binding NAD(+)
DGEQYK 70:75 (≠ SSEHNK 63:68) binding NAD(+)
GVIGD 105:109 (≠ GIVGD 97:101) binding NAD(+)
TT 129:130 (= TT 121:122) binding NAD(+)
K142 (= K134) binding NAD(+)
FYKT 169:172 (≠ FLAT 161:164) binding NAD(+)

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
38% identity, 84% coverage: 1:297/355 of query aligns to 5:305/354 of 5hvnA

query
sites
5hvnA

M

I

E

S

K

K

V

L

R

S

V

V

N

N

L

P

N

T

Y

F

S

S

K

P

D

-

Y

-

S

S

Y

Y

D

N

I

I

L

I

I

V

D

D

H

S

-

V

-

L

D

D

F

F

V

-

G

S

N

H

E

I

L

L

K

E

G

Y

I

V

S

T

N

N

Y

-

N

K

R

Q

A

V

H

L

L

V

V

V

V

T

D
x
N

K

T

N

T

V

V

Y

A

E

K

L
|
L

Y

Y

A

L

S

T

F

K

F

F

G

L

G

A

D

A

I

L

F

V

-

D

-

L

-

D

-

V

-

R

-

T

-

C

L

I

L

L

T

E

S
x
D

S

G

E
|
E

H

Q

N

Y

K
|
K

N

S

L

Q

D

Q

T

S

V

L

Y

D

D

K

I

I

L

L

K

S

F

T

L

L

K

L

N

E

K

N

K

H

A

F

L

T

R

R

N

N

D

S

T

T

-

V

L

L

F

V

A

A

V

L

G

G

G
|
G

I
x
V

V

I

G

G

D
|
D

V

I

A

T

G

G

F

F

A

A

S

A

I

I

Y

Y

M

Q

R
|
R

G

G

I

I

S

D

F

F

I

I

Q

Q

V

I

P

P

T
|
T

L

L

L
|
L

S

S

M

Q

V

V

D
|
D

S

S

V

V

G

G

K
|
K

T

T

G

A

V

I

N

N

L

H

G

Q

D

L

V

G

K

K

N

N

L

M

V

I

G

G

S

A

F

F

Y

Y

Q

Q

P

P

K

K

K

V

V

V

L

Y

I

T

D

S

T

I

L

E

F
|
F

L

Y

A

K

T
|
T

L
|
L

P

P

E

Q

D

R

E
|
E

F

Y

K

I

S

A

G

G

L

M

A

A

E
|
E

V

V

I

V

K

K

Y

Y

A

A

L

F

L

I

F

-

D

S

K

K

E

D

L

F

Y

Y

E

L

F

W

L

L

V

D

H

S

N

N

K

R

S

D

D

K

V

I

V

L

K

A

R

K

K

D

N

S

D

V

V

T

M

L

I

I

K

E

I

M

I

V

K

K

R

R

C

S

C

C

E

Q

L

I

K
|
K

A

A

E

Q

V

V

E

A

E

M

D

D

E

T

T

-

E

-

Q

-

G

G

I

A

R
|
R

K

A

L

I

L

L

N
|
N

L

F

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

V

K

D

C

S

Q

D

N

H

Y

E

R

-

G

I

L

K

K

H
|
H

G

G

L

E

A

A

V

V

A

G

K

V

G

G

V

M

Y

A

L

Q

E

A

A

I

L

D

F

F

A

S

Y

H

E

Y

K

L

G

G

M

L

I

I

G

S

K

Q

V

Q

L

A

D

K

D

D

I

F

E

N

N

D

I

F

F

I

G

V

T

S

Y

F

D

G

Y

I

D

S

L

I

N

D

Y

F

active site: R123 (= R112), K145 (= K134), E187 (= E176), K228 (= K218), R239 (= R232), N243 (= N236), H246 (= H239), H250 (= H243), H263 (= H255)
binding nicotinamide-adenine-dinucleotide: N45 (≠ D43), L51 (= L49), D73 (≠ S63), E75 (= E65), K78 (= K68), G107 (= G96), G108 (= G97), V109 (≠ I98), D112 (= D101), T132 (= T121), T133 (= T122), L135 (= L124), D139 (= D128), K145 (= K134), F172 (= F161), T175 (= T164), L176 (= L165), E180 (= E169)

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
42% identity, 73% coverage: 87:344/355 of query aligns to 95:347/355 of 5eksA

query
sites
5eksA

R

R

N

D

D

C

T

T

L

V

F

L

A

A

V

L

G

G

G
|
G

I
x
V

V

I

G

G

D
|
D

V

M

A

A

G

G

F

F

A

A

A

S

S

A

I

C

Y

F

M

Q

R
|
R

G

G

I

V

S

Y

F

F

I

V

Q

Q

V

V

P

P

T
|
T

L

L

S

S

M

Q

V

V

D
|
D

S
|
S

S

S

V

V

G

G

K
|
K

T

T

G

G

V

I

N

N

L

H

G

P

D

L

V

G

K

K

N

N

L

M

V

L

G

G

S

A

F

F

Y

Q

Q

Q

P

P

K

Q

K

V

V

V

L

L

I

A

D

D

T

M

L

A

F

Q

L

L

A

N

T
|
T

L
|
L

P

P

E

E

D

R

E
|
E

F

L

K

S

S

A

G

G

L

L

A

A

E
|
E

V

V

I

I

K

K

Y

Y

A

A

L

L

F

G

D

D

K

E

E

D

L

F

Y

L

E

V

F

W

L

L

V

E

H

E

N

N

K

M

S

D

D

G

V

L

V

V

K

A

R

R

K

D

N

A

D

D

V

L

M

L

I

A

K

E

I

A

I

V

K

Y

R

R

C

S

C

C

E

A

L

H

K
|
K

A

A

E

R

V

I

V

V

E

A

E

N

D

D

E

E

T

K

E

E

Q

-

G

-

I

-

R
|
R

K

A

L

L

N
|
N

L

L

G

G

H
|
H

T

T

F

F

G

G

H
|
H

A

A

I

I

E

E

V

S

D

Y

S

L

D

G

H

Y

E

G

I

T

K

W

-

L

H
|
H

G

G

L

E

A

A

V

V

A

A

K

T

G

G

V

M

Y

V

L

M

E

A

A

A

L

D

F

L

A

S

Y

Q

E

R

K

L

G

G

M

W

I

I

G

S

K

N

K

E

V

D

L

V

D

A

D

R

I

T

E

K

N

K

I

I

F

I

G

Q

T

R

Y

A

D

N

Y

L

D

P

L

I

N

S

Y

C

K

P

V

Q

R

I

D

P

F

L

A

D

L

D

F

F

T

L

N

G

A

Y

I

M

G

A

S

H

D

D

K

K

A

V

M

Q

S

-

G

-

I

L

V

R

L

L

A

V

L

L

T

L

S

K

D

Q

V

L

G

G

S

Q

G

A

I

V

I

I

K

T

E

K

G

D

I

F

D

D

L

V

D

E

S

L

I

M

K

K

K

Q

active site: R120 (= R112), K142 (= K134), E184 (= E176), K226 (= K218), R237 (= R232), N241 (= N236), H244 (= H239), H248 (= H243), H261 (= H255)
binding magnesium ion: E184 (= E176), H244 (= H239), H261 (= H255)
binding nicotinamide-adenine-dinucleotide: G104 (= G96), G105 (= G97), V106 (≠ I98), D109 (= D101), T129 (= T121), T130 (= T122), D136 (= D128), S137 (= S129), K142 (= K134), T172 (= T164), L173 (= L165), E177 (= E169)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 42, 45, 71, 73, 76

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
35% identity, 78% coverage: 17:292/355 of query aligns to 12:317/1555 of 6hqvA

query
sites
6hqvA

D

D

I

I

L

I

I

V

D

D

H

H

-

G

-

I

-

W

-

L

D

N

F

F

V

V

G

A

N

H

E

D

L

L

K

L

G

Q

I

T

S

L

N

P

Y

S

N

S

R

T

A

Y

H

V

L

L

V

I

V

T

D
|
D

K

T

N
|
N

V
x
L

Y

Y

E

T

L

T

Y

Y

A

V

S

P

F

P

F

F

G

Q

G

A

-

V

-

F

-

E

-

A

-

P

-

R

D

D

I

V

F

R

L

L

T

T

S

Y

S

A

-

I

-

P

-

G

E
|
E

H

Y

N

S

K
|
K

N

S

L

R

D

E

T

T

V

K

Y

A

D

E

I

I

L

E

K

D

F

W

L

M

K

L

N

S

K

H

K

A

A

C

L

T

R

R

N

D

D

T

T

V

L

I

F

I

A

A

V

L

G

G

G
|
G

I
x
V

V

I

G

G

D
|
D

V

M

A

I

G

G

F

Y

A

V

A

A

S

A

I

T

Y

F

M

M

R
|
R

G

G

I

V

S

R

F

F

I

V

Q

Q

V

V

P

P

T
|
T

L

L

L
|
L

S

A

M

M

V

V

D
|
D

S
|
S

S

S

V

I

G

G

K
|
K

T

T

G

A

V

I

N

D

L

T

G

P

D

M

V

G

K
|
K

N

N

L

L

V

I

G

G

S

A

F

F

Y

W

Q

Q

P

P

K

R

V

I

L

Y

I

I

D

D

T

L

L

A

F

F

L

L

A

E

T
|
T

L
|
L

P
|
P

E

V

D

R

E
|
E

F

F

K

I

S

N

G

G

L

M

A

A

E
|
E

V

V

I

I

K

K

Y

T

A

A

L

A

L

I

F

W

D

N

K

E

E

T

L

E

Y

F

E

T

F

A

L

L

V

E

H

E

N

N

K

A

S

A

-

A

-

I

-

L

D

E

V

A

V

V

K

R

R

S

K

K

-

A

-

S

-

P

-

A

-

R

-

L

-

A

-

P

-

I

N

R

D

H

V

I

M

L

I

K

K

R

I

I

I

V

K

L

R

G

C

S

C

A

E

R

L

V

K
|
K

A

A

E

E

V

V

E

S

E

A

D

D

E

E

T

R

E
|
E

Q

G

G

G

I

L

R
|
R

K

N

L

L

N
|
N

L

F

G

G

H
|
H

T

S

F

I

G

G

H
|
H

A

A

I

Y

E

E

V

A

D

I

S

L

D

A

H

P

E

Q

I

V

K

L

H
|
H

G

G

L

E

A

C

V

V

A

A

K

I

G

G

V

M

Y

V

L

K

E

E

A

A

L

E

F

L

A

A

Y

R

E

Y

K

L

G

G

M

V

I

L

G

R

K

P

K

S

V

A

L

V

D

A

D

R

I

L

E

T

N

K

I

L

F

I

G

A

T

S

Y

Y

D

D

active site: R123 (= R112), K145 (= K134), E187 (= E176), K243 (= K218), E253 (= E228), R257 (= R232), N261 (= N236), H264 (= H239), H268 (= H243), H280 (= H255)
binding glutamic acid: D139 (= D128), K145 (= K134), E187 (= E176), K243 (= K218), R257 (= R232), H264 (= H239), H280 (= H255)
binding nicotinamide-adenine-dinucleotide: D42 (= D43), N44 (= N45), L45 (≠ V46), E76 (= E65), K79 (= K68), G107 (= G96), G108 (= G97), V109 (≠ I98), D112 (= D101), T132 (= T121), T133 (= T122), L135 (= L124), D139 (= D128), S140 (= S129), K145 (= K134), K154 (= K143), T175 (= T164), L176 (= L165), P177 (= P166), E180 (= E169), H280 (= H255)
binding zinc ion: E187 (= E176), H264 (= H239), H280 (= H255)

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

P9WPX9 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
38% identity, 72% coverage: 61:314/355 of query aligns to 71:324/362 of P9WPX9

query
sites
P9WPX9

L

I

T

P

S
x
D

S
x
A

E
|
E

H
x
A

N
x
G

K
|
K

N

D

L

L

D

P

T

V

V

V

Y

G

D

F

I

I

L

W

K

E

F

V

L

L

K

G

N

R

K

I

K

G

A

I

L

G

R

R

N

K

D

D

T

A

L

L

F

V

A

S

V

L

G

G

G
|
G

I
x
A

V
x
A

G
x
T

D
|
D

V

V

A

A

G

G

F

F

A

A

S

A

I

T

Y

W

M

L

R

R

G

G

I

V

S

S

F

I

I

V

Q

H

V

L

P

P

T
|
T

L

L

S

G

M

M

V

V

D

D

S

A

V

V

G

G

K
|
K

T

T

G

G

V

I

N

N

L

T

G

D

D

A

V

G

K

K

N

N

L

L

V

V

G

G

S

A

F

F

Y

H

Q

Q

P

P

K

L

K

A

V

V

L

L

I

V

D

D

T

L

L

A

F
x
T

L
|
L

A
x
Q

T
|
T

L

L

P

P

E

R

D

D

E

E

F

M

K

I

S

C

G

G

L

M

A

A

E

E

V

V

I

V

K

K

Y

A

A

G

L

F

L

I

F

A

D

D

K

P

E

V

L

I

Y

L

E

D

F

L

L

I

V

E

H

A

N

D

K

P

S

Q

D

A

V

A

V

L

K

D

R

P

K

A

N

G

D

D

V

V

M

L

I

P

K

E

I

L

I

I

K

R

R

R

C

A

C

I

E

T

L

V

K

K

A

A

E

E

V

V

E

A

D

D

E

E

T

K

E

E

Q

S

G

E

I

L

R

R

K

E

L

I

L

L

N

N

L

Y

G

G

H

H

T

T

F

L

G

G

H

H

A

A

I

I

E

E

V

R

D

R

S

E

D

R

H

Y

E

R

I

W

K

R

H

H

G

G

L

A

A

A

V

V

A

S

K

V

G

G

V

L

Y

V

L

F

E

A

A

A

L

E

F

L

A

A

Y

R

E

L

K

A

G

G

M

R

I

L

G

D

K

D

K

A

V

T

L

A

D

Q

D

R

I

H

E

R

N

T

I

I

F

L

G

S

T

S

Y

L

D

G

Y

L

D

P

L

V

N

S

Y

Y

K

D

V

P

R

D

D

A

F

L

A

P

L

Q

F

L

T

L

N

E

A

I

I

M

G

A

S

G

D

D

K

K

DAEAGK 73:78 (≠ SSEHNK 63:68) binding NAD(+)
GAATD 107:111 (≠ GIVGD 97:101) binding NAD(+)
TT 131:132 (= TT 121:122) binding NAD(+)
K144 (= K134) binding NAD(+)
TLQT 171:174 (≠ FLAT 161:164) binding NAD(+)

Sites not aligning to the query:

45 binding NAD(+)

3clhA Crystal structure of 3-dehydroquinate synthase (dhqs)from helicobacter pylori (see paper)
43% identity, 68% coverage: 58:298/355 of query aligns to 53:279/308 of 3clhA

query
sites
3clhA

I

V

F

C

L

V

L

I

T

E

S
|
S

S

G

E
|
E

H

K

N

Y

K
|
K

N

N

L

F

D

H

T

S

V

L

Y

E

D

R

I

I

L

L

K

N

F

N

L

A

K

F

N

E

K

M

K

Q

A

L

L

N

R

R

N

H

D

S

T

L

L

M

F

I

A

A

V

L

G

G

G
|
G

I
x
V

V

I

G

S

D
|
D

V

M

A

V

G

G

F

F

A

A

A

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S

S

I

I

Y

Y

M

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R
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R

G

G

I

I

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D

F

F

I

I

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N

V

I

P

P

T
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T

L

L

L
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L

S

A

M

Q

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D
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D

S
x
A

S

S

V

V

G

G

K
|
K

T

T

G

G

V

I

N

N

L

T

G

P

D

Y

V

G

K

K

N
|
N

L

L

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I

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G

S

S

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F

Y

H

Q

Q

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P

K

K

K

A

V

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D

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A

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F

L

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A

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T
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T

L
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L

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E

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E
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E

F

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K

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S

A

G

G

L

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A

A

E
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E

V

I

I

I

K

K

Y

M

A

A

L

V

L

C

F

F

D

D

K

K

E

N

L

L

Y

V

E

E

F

R

L

L

V

-

H

-

N

-

K

-

S

-

D

-

V

E

V

T

K

K

R

D

K

L

N

K

D

D

V

C

M

L

I

E

K

E

I

V

I

I

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F

R

Q

C

S

C

V

E

N

L

I

K
|
K

A

A

E

Q

V

V

E

-

D

-

E

-

T

-

E

-

Q

-

G

-

I

-

R
|
R

K

A

L

G

L

L

N
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N

L

Y

G

G

H
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H

T

T

F

F

G

G

H
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H

A

A

I

I

E

E

V

K

D

E

S

T

D

D

H

Y

E

E

-

R

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H
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H

G

G

L

E

A

A

V

I

A

A

K

I

G

G

V

M

Y

R

L

M

E

A

A

N

L

D

F

L

A

A

Y

L

E

S

K

L

G

G

M

M

I

L

G

T

K

L

K

K

V

E

L

Y

D

E

D

R

I

I

E

E

N

N

I

L

F

L

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T

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Y

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D

Y

L

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Y

Y

K

K

active site: R107 (= R112), K129 (= K134), E171 (= E176), K207 (= K218), R212 (= R232), N216 (= N236), H219 (= H239), H223 (= H243), H236 (= H255)
binding nicotinamide-adenine-dinucleotide: S58 (= S63), E60 (= E65), K63 (= K68), G91 (= G96), G92 (= G97), V93 (≠ I98), D96 (= D101), T116 (= T121), T117 (= T122), L119 (= L124), D123 (= D128), A124 (≠ S129), K129 (= K134), N139 (= N144), T159 (= T164), L160 (= L165), E164 (= E169)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 33, 34, 38

Q6GGU4 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Staphylococcus aureus (strain MRSA252) (see paper)
35% identity, 90% coverage: 15:335/355 of query aligns to 11:336/354 of Q6GGU4

query
sites
Q6GGU4

S

N

Y

Y

D

P

I

I

L

F

I

V

D

E

H

H

D

G

F

A

V

I

G

D

N

H

E

I

L

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K

T

G

Y

I

I

S

D

N

Q

Y

F

N

D

R

Q

A

S

H

F

L

I

V

L

V

I

D
|
D

K

E

N

H

V

V

Y

N

E

Q

L
x
Y

Y

F

A

A

S

D

F

K

F

F

G

N

G

-

D

D

I

I

F

L

-

S

-

Y

-

E

-

N

-

V

-

H

-

K

-

V

L

I

T

P

S

A

S

G

E
|
E

H
x
K

N
x
T

K
|
K

N

T

L

F

D

E

T

Q

V

Y

Y

Q

D

E

I

T

L

L

K

E

F

Y

L

I

K

L

N

S

K

H

A

V

L

T

R

R

N

N

D

T

T

A

L

I

F

I

A

A

V

V

G

G

G
|
G

I
x
A

V
x
T

G
|
G

D
|
D

V

F

A

A

G

G

F

F

A

V

A

A

S

A

I

T

Y

L

M

L

R

R

G

G

I

V

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H

F

F

I

I

Q

Q

V

V

P

P

T
|
T

L

I

L

L

S

A

M

H

V

-

D

D

S

S

V

V

G

G

K
|
K

T

V

G

G

V

I

N

N

L

S

G

K

D

Q

V

G

K
|
K

N

N

L

L

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I

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G

S

A

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F

Y

Y

Q

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P

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I

Y

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F

L
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L

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x
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T

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L

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P

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E

E

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F

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S

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G

L

Y

A

A

E
|
E

V

V

I

Y

K

K

Y

H

A

A

L

L

F

N

-

G

D

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K

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E

A

L

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Y

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E

D

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I

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H

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F

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D

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E

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R

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N

L

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V

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M

I

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K

K

I

Y

I

I

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A

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G

C

I

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E

L

T

K

K

A

L

E

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V

I

V

V

E

V

E

A

D

D

E

E

T

K

E

E

Q

Q

G

G

I

V

R

R

K

K

L

F

L

L

N

N

L

L

G

G

H
|
H

T

T

F

F

G

G

H

H

A

A

I

V

E

E

V

Y

D

-

S

-

D

Y

H

H

E

K

I

I

K

P

H
|
H

G

G

L

H

A

A

V

V

A

M

K

V

G

G

V

I

Y

I

L

Y

E

Q

A

F

L

I

F

V

A

A

Y

-

E

-

K

N

G

A

M

L

I

F

G

D

K

S

K

K

V

-

L

-

D

H

D

D

I

I

E

-

N

N

I

H

F

Y

G

I

T

Q

Y

Y

D

L

Y

I

D

Q

L

L

N

G

Y

Y

K

P

V

L

R

D

-

M

-

I

-

T

-

D

-

L

D

D

F

F

A

E

L

T

F

L

T

Y

N

Q

A

Y

I

M

G

L

S

S

D

D

K

K

A

N

M

D

S

K

S

Q

G

G

I

V

V

Q

L

M

A

V

L

L

T

I

S

R

D

Q

V

F

G

G

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D

G

I

I

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Q

E

H

D39 (= D43) binding NAD(+)
Y45 (≠ L49) binding NAD(+)
EKTK 68:71 (≠ EHNK 65:68) binding NAD(+)
GATGD 100:104 (≠ GIVGD 97:101) binding NAD(+)
TT 124:125 (= TT 121:122) binding NAD(+)
K136 (= K134) binding NAD(+)
K145 (= K143) binding NAD(+)
FLKT 163:166 (≠ FLAT 161:164) binding NAD(+)
E178 (= E176) binding Zn(2+)
H242 (= H239) binding Zn(2+)
H256 (= H255) binding Zn(2+)

3qbeA Crystal structure of the 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis
37% identity, 72% coverage: 61:314/355 of query aligns to 66:315/352 of 3qbeA

query
sites
3qbeA

L

I

T

P

S

D

S

A

E

E

H

A

N

G

K

K

N

D

L

L

D

P

T

V

V

V

Y

G

D

F

I

I

L

W

K

E

F

V

L

L

K

G

N

R

K

I

K

G

A

I

L

G

R

R

N

K

D

D

T

A

L

L

F

V

A

S

V

L

G

G

I

A

V

A

G

T

D

D

V

V

A

A

G

G

F

F

A

A

S

A

I

T

Y

W

M

L

R
|
R

G

G

I

V

S

S

F

I