SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012465900.1 NCBI__GCF_000020465.1:WP_012465900.1 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)

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
44% identity, 80% coverage: 64:355/366 of query aligns to 72:359/359 of Q5NFS1

query
sites
Q5NFS1

E
|
E

T
x
Q

S
x
Y

K
|
K

S

S

L

Q

N

Q

A

S

A

L

Y

D

R

K

L

I

Y

L

A

S

T

T

M

L

I

L

E

E

A

N

G

H

V

F

D

T

R

R

-

N

S

S

W

T

N

V

L

L

L

V

A

A

V

L

G

G

G

G

G
|
G

V
|
V

V
x
I

G
|
G

D
|
D

L

I

G

T

G

G

F

F

I

A

A

A

A

A

S

I

Y

Y

Y

Q

R

R

G

G

I

I

P

D

V

F

V

I

Q

Q

C

I

P

P

T
|
T

T
|
T

L

L

L

L

A

S

M

Q

T

V

D

D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

I

N

N

H

H

P

Q

L

L

G

G

K

K

N

N

L

M

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

K

L

V

V

V

L

Y

I

T

D

S

P

I

S

E

F
|
F

L
x
Y

R
x
K

T
|
T

L

L

P

P

E

Q

R

R

E

E

I

Y

F

I

A

A

G

G

M

M

A

A

E

E

V

V

V

V

K

K

Y

Y

G

A

F

F

I

I

A

S

D

-

R

K

T

D

F

F

L

Y

D

L

W

W

L

L

E

D

E

S

H

N

F

R

D

D

R

K

I

I

T

L

A

A

L

K

E

D

E

S

P

V

F

T

L

L

T

I

E

E

A

M

V

V

R

K

R

R

S

S

A

C

S

Q

I

I

K

K

A

A

D

Q

V

V

V

V

E

A

K

M

D

D

F

E

R

K

E

E

T

L

T

T

G

G

L

A

R

R

A

A

T

I

L

L

N

N

F

F

G

G

H

H

T

T

F

F

A

G

H

H

G

A

L

I

E

E

K

K

L

C

A

Q

E

N

Y

Y

R

R

Y

G

L

L

R

K

H

H

G

G

E

E

A

A

V

V

T

G

L

V

G

G

M

M

I

A

C

Q

A

A

L

I

W

D

L

F

S

S

H

H

G

Y

L

L

G

G

Y

L

L

I

S

S

E

Q

K

Q

D

Q

L

A

Q

K

G

D

G

F

L

N

D

D

L

F

L

I

A

V

R

S

F

F

-

G

-

I

-

S

-

I

R

D

F

F

P

P

K

N

G

D

V

I

I

C

K

Q

R

K

R

E

F

F

L

-

A

-

H

-

S

-

S

-

E

-

A

-

L

-

L

L

E

E

N

A

M

M

F

L

S

L

D

D

K

K

K

K

K

N

L

S

D

N

S

K

K

E

L

L

R

K

F

F

V

I

L

L

L

I

K

E

K

N

P

I

G

G

E

S

A

L

F

S

L

L

L

Q

E

K

E

Q

N

S

V

K

D

N

D

E

R

L

E

E

V

Q

L

F

K

L

A

D

I

I

E

S

R

R

GVIGD 105:109 (≠ GVVGD 96:100) binding NAD(+)
TT 129:130 (= TT 120:121) binding NAD(+)
K142 (= K133) binding NAD(+)
FYKT 169:172 (≠ FLRT 160:163) binding NAD(+)

Sites not aligning to the query:

42 binding NAD(+)
70:75 binding NAD(+)

Q9KNV2 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
38% identity, 95% coverage: 10:357/366 of query aligns to 14:359/361 of Q9KNV2

query
sites
Q9KNV2

P

P

V

I

L

S

S

I

G

G

A

A

G

G

A

-

L

L

Y

F

R

A

K

N

H

P

G

A

L

L

T

L

A

S

-

L

-

S

-

A

-

K

-

Q

K

K

T

V

V

V

V

I

I

V

F

T

D
x
N

E

H

N

T

T

V

R

A

N

P

L

L

F

Y

R

A

D

P

Q

A

V

I

I

I

A

S

T

L

L

L

E

D

A

H

E

I

G

G

F

C

R

Q

L

H

L

A

E

L

L

L

T

E

V

L

P

P

A
x
D

R
x
G

E
|
E

T
x
Q

S
x
Y

K
|
K

S

T

L

L

N

E

A

T

A

F

Y

N

R

T

L

V

Y

M

A

S

T

F

M

L

I

L

E

E

A

H

G

N

V

Y

D

S

R

R

S

D

W

V

N

V

L

V

L

I

A

A

V

L

G

G

G

G

G
|
G

V
|
V

V
x
I

G
|
G

D
|
D

L

L

G

V

G

G

F

F

I

A

A

A

A

A

S

C

Y

Y

Y

Q

R

R

G

G

I

V

P

D

V

F

V

I

Q

Q

C

I

P

P

T
|
T

T
|
T

L

L

L

L

A

S

M

Q

T

V

D

D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

V

N

N

H

H

P

P

L

L

G

G

K
|
K

N
|
N

L

M

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

K

L

A

V

V

L

V

I

I

D

D

P

T

S

D

F
x
C

L
|
L

R
x
T

T
|
T

L

L

P

P

E

A

R

R

E

E

I

F

F

A

A

A

G

G

M

M

A

A

E

E

V

V

V

I

K

K

Y

Y

G

G

F

I

I

I

A

Y

D

D

R

S

T

A

F

F

L

F

D

D

W

W

L

L

E

E

E

A

H

Q

F

M

D

E

R

A

I

L

T

Y

A

A

L

L

E

D

E

E

P

Q

F

A

L

L

T

T

E

Y

A

A

V

I

R

A

R

R

S

C

A

C

S

Q

I

I

K

K

A

A

D

E

V

V

V

V

E

A

K

Q

D

D

F

E

R

K

E

E

T

-

T

S

G

G

L

I

R

R

A

A

T

L

L

L

N

N

F

L

G

G

H

H

T

T

F

F

A

G

H

H

G

A

L

I

E

E

K

A

L

H

A

M

E

G

Y

Y

R

G

Y

N

L

W

R

L

H

H

G

G

E

E

A

A

V

V

T

S

L

A

G

G

M

T

I

V

C

M

A

A

L

A

W

K

L

T

S

A

H

Q

G

L

L

Q

G

G

Y

L

L

I

S

D

E

A

K

S

D

Q

L

F

Q

E

G

R

G

I

L

L

D

A

L

I

L

L

A

K

R

K

F

A

R

H

F

L

P

P

K

V

G

R

V

T

I

P

K

E

R

N

R

M

F

T

L

F

A

A

H

D

S

-

S

-

E

-

A

-

L

F

L

M

E

Q

N

H

M

M

F

M

S

R

D

D

K

K

K

K

K

V

L

L

D

A

S

G

K

E

L

L

R

R

F

L

V

V

L

L

L

P

K

T

K

S

P

I

G

G

E

T

A

S

F

A

L

V

L

V

E

-

E

K

N

G

V

V

D

P

D

E

R

A

E

V

V

I

L

A

K

Q

A

A

I

I

E

E

R

Y

A

C

R

R

N41 (≠ D33) binding NAD(+)
DGEQYK 70:75 (≠ ARETSK 62:67) binding NAD(+)
GVIGD 104:108 (≠ GVVGD 96:100) binding NAD(+)
TT 128:129 (= TT 120:121) binding NAD(+)
K141 (= K133) binding NAD(+)
KN 150:151 (= KN 142:143) binding NAD(+)
CLTT 168:171 (≠ FLRT 160:163) binding NAD(+)

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
44% identity, 80% coverage: 64:355/366 of query aligns to 75:354/354 of 5hvnA

query
sites
5hvnA

E
|
E

T

Q

S

Y

K
|
K

S

S

L

Q

N

Q

A

S

A

L

Y

D

R

K

L

I

Y

L

A

S

T

T

M

L

I

L

E

E

A

N

G

H

V

F

D

T

R

R

-

N

S

S

W

T

N

V

L

L

L

V

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

I

G

T

G

G

F

F

I

A

A

A

A

A

S

I

Y

Y

Y

Q

R
|
R

G

G

I

I

P

D

V

F

V

I

Q

Q

C

I

P

P

T
|
T

T
|
T

L

L

L
|
L

A

S

M

Q

T

V

D
|
D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

I

N

N

H

H

P

Q

L

L

G

G

K

K

N

N

L

M

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

K

L

V

V

V

L

Y

I

T

D

S

P

I

S

E

F
|
F

L

Y

R

K

T
|
T

L
|
L

P

P

E

Q

R

R

E
|
E

I

Y

F

I

A

A

G

G

M

M

A

A

E
|
E

V

V

V

V

K

K

Y

Y

G

A

F

F

I

I

A

S

D

-

R

K

T

D

F

F

L

Y

D

L

W

W

L

L

E

D

E

S

H

N

F

R

D

D

R

K

I

I

T

L

A

A

L

K

E

D

E

S

P

V

F

T

L

L

T

I

E

E

A

M

V

V

R

K

R

R

S

S

A

C

S

Q

I

I

K
|
K

A

A

D

Q

V

V

V

V

E

A

K

M

D

D

F

-

R

-

E

-

T

-

T

T

G

G

L

A

R
|
R

A

A

T

I

L

L

N
|
N

F

F

G

G

H
|
H

T

T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

K

L

C

A

Q

E

N

Y

Y

R

R

Y

G

L

L

R

K

H
|
H

G

G

E

E

A

A

V

V

T

G

L

V

G

G

M

M

I

A

C

Q

A

A

L

I

W

D

L

F

S

S

H

H

G

Y

L

L

G

G

Y

L

L

I

S

S

E

Q

K

Q

D

Q

L

A

Q

K

G

D

G

F

L

N

D

D

L

F

L

I

A

V

R

S

F

F

-

G

-

I

-

S

-

I

R

D

F

F

P

P

K

N

G

D

V

I

I

C

K

Q

R

K

R

E

F

F

L

L

A

-

H

-

S

-

S

-

E

E

A

A

L

M

L

L

E

-

N

-

M

-

F

-

S

-

D

-

K

-

K

-

K

-

L

L

D

D

S

N

K

K

-

E

L

L

R

K

F

F

V

I

L

L

L

I

K

E

K

N

P

I

G

G

E

S

A

L

F

S

L

L

L

Q

E

K

E

Q

N

S

V

K

D

N

D

E

R

L

E

E

V

Q

L

F

K

L

A

D

I

I

E

S

R

R

active site: R123 (= R111), K145 (= K133), E187 (= E175), K228 (= K217), R239 (= R232), N243 (= N236), H246 (= H239), H250 (= H243), H263 (= H256)
binding nicotinamide-adenine-dinucleotide: E75 (= E64), K78 (= K67), G107 (= G95), G108 (= G96), V109 (= V97), D112 (= D100), T132 (= T120), T133 (= T121), L135 (= L123), D139 (= D127), K145 (= K133), F172 (= F160), T175 (= T163), L176 (= L164), E180 (= E168)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 45, 51, 73

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
38% identity, 89% coverage: 10:334/366 of query aligns to 14:340/365 of 3zokA

query
sites
3zokA

P

P

V

I

L

Y

S

I

G

G

A

S

G

G

-

L

-

L

-

D

-

Q

-

P

A

D

L

L

Y

L

R

Q

K

R

H

H

G

V

L

H

T

G

A

K

K

R

T

V

V

L

V

V

I

V

F

T

D

N

E

S

N
x
T

T
x
V

R

A

N

P

L

I

F

Y

R

L

D

D

Q

K

V

V

I

V

A

G

T

A

L

L

-

T

-

N

E

E

A

N

E

P

G

N

F

V

R

S

L

V

L

E

E

S

L

V

T

I

V

L

P

P

A
x
D

R

G

E
|
E

T

K

S

Y

K
|
K

S

N

L

M

N

D

A

T

A

L

Y

M

R

K

L

V

Y

F

A

D

T

K

M

A

I

I

E

E

A

S

G

R

V

L

D

D

R

R

S

R

W

C

N

T

L

F

L

V

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

M

G

C

G

G

F

Y

I

A

A

A

A

A

S

S

Y

F

Y

L

R
|
R

G

G

I

V

P

N

V

F

V

I

Q

Q

C

I

P

P

T
|
T

T
|
T

L

V

L
x
M

A

A

M

Q

T

V

D
|
D

S
|
S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

H

P

R

L

L

G

G

K
|
K

N

N

L

L

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

Q

L

C

V

V

L

L

I

I

D

D

P

T

S

D

F

T

L

L

R

N

T
|
T

L
|
L

P

P

E

D

R

R

E
|
E

I

L

F

A

A

S

G

G

M

L

A

A

E
|
E

V

V

V

V

K

K

Y

Y

G

G

F

L

I

I

A

R

D

D

R

A

T

N

F

F

L

F

D

E

W

W

L

Q

E

E

E

K

H

N

F

M

D

P

R

A

I

L

T

M

A

A

L

R

E

D

E

P

P

S

F

A

L

L

T

A

E

Y

A

A

V

I

R

K

R

R

S

S

A

C

S

E

I

N

K
|
K

A

A

D

E

V

V

V

V

E

S

K

L

D

D

F

E

R

K

E
|
E

T

-

T

S

G

G

L

L

R
|
R

A

A

T

T

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

T

L

G

A

F

E

G

Y

Y

R

G

Y

Q

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

T

A

L

A

G

G

M

M

I

V

C

M

A

A

L

V

W

D

L

M

S

S

H

Y

G

R

L

L

G

G

Y

W

L

I

S

D

E

E

K

S

D

I

L

V

Q

N

G

R

G

A

L

H

D

N

L

I

L

L

A

Q

R

Q

F

A

R

K

F

L

P

P

K

T

G

A

V

P

I

P

K

E

R

-

R

-

F

-

L

-

A

T

H

M

S

T

S

V

E

E

A

M

L

F

L

K

E

S

N

V

M

M

F

A

S

V

D

D

K

K

K

K

K

V

L

A

D

D

S

G

K

L

L

L

R

R

F

L

V

I

L

L

L

L

K

K

K

G

P

P

active site: R122 (= R111), K144 (= K133), E186 (= E175), K228 (= K217), E238 (= E227), R242 (= R232), N246 (= N236), H249 (= H239), H253 (= H243), H266 (= H256)
binding glycine: K144 (= K133), K228 (= K217), R242 (= R232)
binding nicotinamide-adenine-dinucleotide: T44 (≠ N35), V45 (≠ T36), D73 (≠ A62), E75 (= E64), K78 (= K67), G106 (= G95), G107 (= G96), V108 (= V97), D111 (= D100), T131 (= T120), T132 (= T121), M134 (≠ L123), D138 (= D127), S139 (= S128), K144 (= K133), K153 (= K142), T174 (= T163), L175 (= L164), E179 (= E168), H266 (= H256)

U3KRF2 3-dehydroquinate synthase, chloroplastic; EC 4.2.3.4 from Actinidia chinensis var. chinensis (Chinese soft-hair kiwi) (see paper)
38% identity, 89% coverage: 10:334/366 of query aligns to 94:420/445 of U3KRF2

query
sites
U3KRF2

P

P

V

I

L

Y

S

I

G

G

A

S

G

G

-

L

-

L

-

D

-

Q

-

P

A

D

L

L

Y

L

R

Q

K

R

H

H

G

V

L

H

T

G

A

K

K

R

T

V

V

L

V

V

I

V

F

T

D
x
N

E

S

N

T

T

V

R

A

N

P

L

I

F

Y

R

L

D

D

Q

K

V

V

I

V

A

G

T

A

L

L

E

T

A

N

-

G

-

N

E

P

G

N

F

V

R

S

L

V

L

E

E

S

L

V

T

I

V

L

P

P

A
x
D

R
x
G

E
|
E

T

K

S

Y

K
|
K

S

N

L

M

N

D

A

T

A

L

Y

M

R

K

L

V

Y

F

A

D

T

K

M

A

I

I

E

E

A

S

G

R

V

L

D

D

R

R

S

R

W

C

N

T

L

F

L

V

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V
x
I

G
|
G

D
|
D

L

M

G

C

G

G

F

Y

I

A

A

A

A

A

S

S

Y

F

Y

L

R

R

G

G

I

V

P

N

V

F

V

I

Q

Q

C

I

P

P

T
|
T

T
|
T

L

V

L

M

A

A

M

Q

T

V

D

D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

H

P

R

L

L

G

G

K
|
K

N

N

L

L

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

Q

L

C

V

V

L

L

I

I

D

D

P

T

S

D

F
x
T

L
|
L

R
x
N

T
|
T

L

L

P

P

E

D

R

R

E

E

I

L

F

A

A

S

G

G

M

L

A

A

E

E

V

V

V

V

K

K

Y

Y

G

G

F

L

I

I

A

R

D

D

R

A

T

N

F

F

L

F

D

E

W

W

L

Q

E

E

E

K

H

N

F

M

D

P

R

A

I

L

T

M

A

A

L

R

E

D

E

P

P

S

F

A

L

L

T

A

E

Y

A

A

V

I

R

K

R

R

S

S

A

C

S

E

I

N

K
|
K

A

A

D

E

V

V

V

V

E

S

K

L

D

D

F

E

R

K

E

E

T

-

T

S

G

G

L

L

R

R

A

A

T

T

L

L

N

N

F

L

G

G

H

H

T

T

F

F

A

G

H

H

G

A

L

I

E

E

K

T

L

G

A

F

E

G

Y

Y

R

G

Y

Q

L

W

R

L

H

H

G

G

E

E

A

A

V

V

T

A

L

A

G

G

M

M

I

V

C

M

A

A

L

V

W

D

L

M

S

S

H

Y

G

R

L

L

G

G

Y

W

L

I

S

D

E

E

K

S

D

I

L

V

Q

N

G

R

G

A

L

H

D

N

L

I

L

L

A

Q

R

Q

F

A

R

K

F

L

P

P

K

T

G

A

V

P

I

P

K

E

R

-

R

-

F

-

L

-

A

T

H

M

S

T

S

V

E

E

A

M

L

F

L

K

E

S

N

V

M

M

F

A

S

V

D

D

K

K

K

K

K

V

L

A

D

D

S

G

K

L

L

L

R

R

F

L

V

I

L

L

L

L

K

K

K

G

P

P

N122 (≠ D33) binding NAD(+)
DGE 153:155 (≠ ARE 62:64) binding NAD(+)
K158 (= K67) binding NAD(+)
GGVIGD 186:191 (≠ GGVVGD 95:100) binding NAD(+)
TT 211:212 (= TT 120:121) binding NAD(+)
K224 (= K133) binding NAD(+)
K233 (= K142) binding NAD(+)
TLNT 251:254 (≠ FLRT 160:163) binding NAD(+)
K308 (= K217) binding NAD(+)

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
38% identity, 95% coverage: 10:357/366 of query aligns to 15:358/360 of 3okfA

query
sites
3okfA

P

P

V

I

L

S

S

I

G

G

A

A

G

G

A

-

L

L

Y

F

R

A

K

N

H

P

G

A

L

L

T

L

A

S

-

L

-

S

-

A

-

K

-

Q

K

K

T

V

V

V

V

I

I

V

F

T

D
x
N

E

H

N

T

T

V

R

A

N

P

L
|
L

F

Y

R

A

D

P

Q

A

V

I

I

I

A

S

T

L

L

L

E

D

A

H

E

I

G

G

F

C

R

Q

L

H

L

A

E

L

L

L

T

E

V

L

P

P

A
x
D

R

G

E
|
E

T

Q

S

Y

K
|
K

S

T

L

L

N

E

A

T

A

F

Y

N

R

T

L

V

Y

M

A

S

T

F

M

L

I

L

E

E

A

H

G

N

V

Y

D

S

R

R

S

D

W

V

N

V

L

V

L

I

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

G

V

G

G

F

F

I

A

A

A

A

A

S

C

Y

Y

Y

Q

R
|
R

G

G

I

V

P

D

V

F

V

I

Q

Q

C

I

P

P

T
|
T

T
|
T

L

L

L
|
L

A

S

M

Q

T

V

D
|
D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

V

N

N

H

H

P

P

L

L

G

G

K

K

N

N

L

M

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

K

L

A

V

V

L

V

I

I

D

D

P

T

S

D

F

C

L

L

R

T

T
|
T

L
|
L

P

P

E

A

R

R

E
|
E

I

F

F

A

A

A

G

G

M

M

A

A

E
|
E

V

V

V

I

K

K

Y

Y

G

G

F

I

I

I

A

Y

D

D

R

S

T

A

F

F

L

F

D

D

W

W

L

L

E

E

E

A

H

Q

F

M

D

E

R

A

I

L

T

Y

A

A

L

L

E

D

E

E

P

Q

F

A

L

L

T

T

E

Y

A

A

V

I

R

A

R

R

S

C

A

C

S

Q

I

I

K
|
K

A

A

D

E

V

V

V

V

E

A

K

Q

D

D

F

E

R

K

E

-

T

-

T

-

G

G

L

I

R
|
R

A

A

T

L

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

A

L

H

A

M

E

G

Y

Y

R

G

Y

N

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

T

S

L

A

G

G

M

T

I

V

C

M

A

A

L

A

W

K

L

T

S

A

H

Q

G

L

L

Q

G

G

Y

L

L

I

S

D

E

A

K

S

D

Q

L

F

Q

E

G

R

G

I

L

L

D

A

L

I

L

L

A

K

R

K

F

A

R

H

F

L

P

P

K

V

G

R

V

T

I

P

K

E

R

N

R

M

F

T

L

F

A

A

H

D

S

-

S

-

E

-

A

-

L

F

L

M

E

Q

N

H

M

M

F

M

S

R

D

D

K

K

K

K

K

V

L

L

D

A

S

G

K

E

L

L

R

R

F

L

V

V

L

L

L

P

K

T

K

S

P

I

G

G

E

T

A

S

F

A

L

V

L

V

E

-

E

K

N

G

V

V

D

P

D

E

R

A

E

V

V

I

L

A

K

Q

A

A

I

I

E

E

R

Y

A

C

R

R

active site: R120 (= R111), K142 (= K133), E184 (= E175), K226 (= K217), R238 (= R232), N242 (= N236), H245 (= H239), H249 (= H243), H262 (= H256)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D33), L48 (= L39), D71 (≠ A62), E73 (= E64), K76 (= K67), G104 (= G95), G105 (= G96), V106 (= V97), D109 (= D100), T129 (= T120), T130 (= T121), L132 (= L123), D136 (= D127), T172 (= T163), L173 (= L164), E177 (= E168)

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
39% identity, 93% coverage: 15:353/366 of query aligns to 19:358/363 of 6llaB

query
sites
6llaB

A

A

G

P

A

S

L

L

Y

Y

R

Q

K

Q

H

Q

G

D

-

A

-

F

-

W

-

P

L

L

T

T

A

A

-

G

-

Q

K

R

T

A

V

M

V

I

I

V

F

T

D

N

E

E

N

T

T
x
L

R

A

N

P

L

L

F

Y

R

L

D

H

Q

K

V

I

I

Q

A

T

T

V

L

L

E

E

A

V

E

S

G

G

F

V

R

K

L

V

L

D

E

S

L

I

T

I

V

L

P

P

A
x
D

R

G

E
|
E

T

Q

S

Y

K
|
K

S

S

L

L

N

F

A

I

A

M

Y

N

R

D

L

V

Y

F

A

T

T

A

M

L

I

L

E

E

A

K

G

H

V

H

D

N

R

R

S

D

W

T

N

T

L

L

L

I

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

G

T

G

G

F

F

I

A

A

A

A

A

S

S

Y

Y

Y

Q

R
|
R

G

G

I

V

P

R

V

F

V

I

Q

Q

C

V

P

P

T
|
T

T
|
T

L

L

L
|
L

A

S

M

Q

T

V

D
|
D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

V

N

N

H

H

P

P

L

L

G

G

K

K

N

N

L

M

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

A

L

S

V

V

L

V

I

I

D

D

P

L

S

D

F

C

L

L

R

K

T
|
T

L
|
L

P

P

E

K

R

R

E
|
E

I

L

F

S

A

S

G

G

M

L

A

A

E
|
E

V

V

V

I

K

K

Y

Y

G

G

F

I

I

I

A

L

D

D

R

G

T

E

F

F

L

F

D

S

W

W

L

L

E

E

E

E

H

N

F

I

D

D

R

A

I

L

T

M

A

A

L

L

E

D

E

N

P

Q

F

A

L

M

T

A

E

Y

A

C

V

I

R

R

R

R

S

C

A

C

S

E

I

L

K
|
K

A

A

D

Q

V

V

V

V

E

A

K

A

D

D

F

E

R

K

E
|
E

T

T

T

S

G

G

L

L

R
|
R

A

A

T

L

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

A

L

E

A

M

E

G

Y

Y

R

G

Y

V

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

T

A

L

A

G

G

M

M

I

V

C

M

A

A

L

A

W

K

L

T

S

A

H

E

G

L

L

I

G

G

Y

Q

L

F

S

T

E

P

K

E

D

Q

L

T

Q

D

G

R

G

V

L

I

D

A

L

L

L

L

A

K

R

R

F

A

R

E

F

L

P

P

-

V

K

T

G

G

V

P

I

A

K

K

R

M

R

Q

F

-

L

-

A

-

H

-

S

-

S

P

E

D

A

D

L

Y

L

L

E

P

N

H

M

M

F

M

S

R

D

D

K

K

K

K

K

V

L

M

D

G

S

G

K

K

L

L

R

H

F

L

V

I

L

L

L

P

K

T

K

T

P

I

G

G

E

H

A

S

F

E

L

-

L

M

E

R

E

S

N

D

V

V

D

D

D

A

R

S

E

T

V

V

L

T

K

A

A

A

I

I

active site: R121 (= R111), K143 (= K133), E185 (= E175), K227 (= K217), E237 (= E227), R242 (= R232), N246 (= N236), H249 (= H239), H253 (= H243), H266 (= H256)
binding magnesium ion: E185 (= E175), H249 (= H239), H266 (= H256)
binding nicotinamide-adenine-dinucleotide: L46 (≠ T36), D72 (≠ A62), E74 (= E64), K77 (= K67), G105 (= G95), G106 (= G96), V107 (= V97), D110 (= D100), T130 (= T120), T131 (= T121), L133 (= L123), D137 (= D127), K143 (= K133), T173 (= T163), L174 (= L164), E178 (= E168)

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
39% identity, 90% coverage: 22:351/366 of query aligns to 33:346/355 of 5eksA

query
sites
5eksA

H

H

G

G

L

-

T

-

A

Q

K

Q

T

V

V

M

V

I

I

V

F

S

D
x
N

E

V

N

T

T
x
V

R

A

N

P

L

L

F

Y

R

L

D

S

Q

H

V

Y

I

Q

A

E

T

A

L

L

E

E

A

S

E

L

G

G

F

K

R

T

L

V

L

A

E

T

L

C

T

I

V

L

P

P

A
x
D

R

G

E
|
E

T

K

S

Y

K
|
K

S

D

L

I

N

Q

A

H

A

L

Y

N

R

L

L

I

Y

F

A

D

T

A

M

L

I

L

E

E

A

A

G

G

V

F

D

N

R

R

S

D

W

C

N

T

L

V

L

L

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

M

G

A

G

G

F

F

I

A

A

S

A

A

S

C

Y

F

Y

Q

R
|
R

G

G

I

V

P

Y

V

F

V

V

Q

Q

C

V

P

P

T
|
T

T
|
T

L

L

L

L

A

S

M

Q

T

V

D
|
D

S
|
S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

H

P

P

L

L

G

G

K

K

N

N

L

M

I

L

G

G

F

A

F

F

H

Q

M

Q

P

P

E

Q

L

V

V

V

L

L

I

A

D

D

P

M

S

A

F

Q

L

L

R

N

T
|
T

L
|
L

P

P

E

E

R

R

E
|
E

I

L

F

S

A

A

G

G

M

L

A

A

E
|
E

V

V

V

I

K

K

Y

Y

G

A

F

L

I

L

A

G

D

D

R

E

T

D

F

F

L

L

D

V

W

W

L

L

E

E

E

E

H

N

F

M

D

D

R

G

I

L

T

V

A

A

L

R

E

D

E

A

P

D

F

L

L

L

T

A

E

E

A

A

V

V

R

Y

R

R

S

S

A

C

S

A

I

H

K
|
K

A

A

D

R

V

I

V

V

E

A

K

N

D

D

F

E

R

K

E

E

T

-

T

-

G

-

L

-

R
|
R

A

A

T

L

L

L

N
|
N

F

L

G

G

H
|
H

T

T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

S

L

Y

A

L

E

G

Y

Y

R

G

Y

T

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

T

A

L

T

G

G

M

M

I

V

C

M

A

A

L

A

W

D

L

L

S

S

H

Q

G

R

L

L

G

G

Y

W

L

I

S

S

E

N

K

E

D

D

L

V

Q

A

G

R

G

T

L

K

D

K

L

I

L

I

A

Q

R

R

F

A

R

N

F

L

P

P

K

I

G

S

V

C

I

P

K

Q

R

I

R

P

F

L

L

-

A

-

H

-

S

-

S

-

E

D

A

D

L

F

L

L

E

G

N

Y

M

M

F

A

S

H

D

D

K

K

K

K

K

-

L

-

D

-

S

V

K

Q

L

L

R

R

F

L

V

V

L

L

L

L

K

K

K

Q

P

L

G

G

E

Q

A

A

F

V

L

I

L

T

E

K

E

D

N

F

V

-

D

-

D

D

R

V

E

E

V

L

L

M

K

K

active site: R120 (= R111), K142 (= K133), E184 (= E175), K226 (= K217), R237 (= R232), N241 (= N236), H244 (= H239), H248 (= H243), H261 (= H256)
binding magnesium ion: E184 (= E175), H244 (= H239), H261 (= H256)
binding nicotinamide-adenine-dinucleotide: N42 (≠ D33), V45 (≠ T36), D71 (≠ A62), E73 (= E64), K76 (= K67), G104 (= G95), G105 (= G96), V106 (= V97), D109 (= D100), T129 (= T120), T130 (= T121), D136 (= D127), S137 (= S128), K142 (= K133), T172 (= T163), L173 (= L164), E177 (= E168)

6lk2A Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+, NAD and chlorogenic acid (see paper)
38% identity, 93% coverage: 15:353/366 of query aligns to 19:354/357 of 6lk2A

query
sites
6lk2A

A

A

G

P

A

S

L

L

Y

Y

R

Q

K

Q

H

Q

G

D

-

A

-

F

-

W

-

P

L

L

T

T

A

A

-

G

-

Q

K

R

T

A

V

M

V

I

I

V

F

T

D

N

E

E

N

T

T
x
L

R

A

N

P

L

L

F

Y

R

L

D

H

Q

K

V

I

I

Q

A

T

T

V

L

L

E

E

A

V

E

S

G

G

F

V

R

K

L

V

L

D

E

S

L

I

T

I

V

L

P

P

A
x
D

R

G

E
|
E

T

Q

S

Y

K
|
K

S

S

L

L

N

F

A

I

A

M

Y

N

R

D

L

V

Y

F

A

T

T

A

M

L

I

L

E

E

A

K

G

H

V

H

D

N

R

R

S

D

W

T

N

T

L

L

L

I

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

G

T

G

G

F

F

I

A

A

A

A

A

S

S

Y

Y

Y

Q

R
|
R

G

G

I

V

P

R

V

F

V

I

Q

Q

C

V

P

P

T
|
T

T
|
T

L

L

L
|
L

A

S

M

Q

T

V

D
|
D

S
|
S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

V

N

N

H

H

P

P

L

L

G

G

K

K

N

N

L

M

I

I

G

G

F

A

F

F

H

Y

M

Q

P

P

E

A

L

S

V

V

L

V

I

I

D

D

P

L

S

D

F
x
C

L

L

R

K

T
|
T

L
|
L

P
|
P

E

K

R

R

E
|
E

I

L

F

S

A

S

G

G

M

L

A

A

E
|
E

V

V

V

I

K

K

Y

Y

G

G

F

I

I

I

A

L

D

D

R

G

T

E

F

F

L

F

D

S

W

W

L

L

E

E

E

E

H

N

F

I

D

D

R

A

I

L

T

M

A

A

L

L

E

D

E

N

P

Q

F

A

L

M

T

A

E

Y

A

C

V

I

R

R

R

R

S

C

A

C

S

E

I

L

K
|
K

A

A

D

Q

V

V

V

V

E

A

K

A

D

D

F

-

R

-

E

-

T

-

T

E

G

G

L

L

R
|
R

A

A

T

L

L

L

N
|
N

F

L

G

G

H
|
H

T
|
T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

A

L

E

A

M

E

G

Y

Y

R

G

Y

V

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

T

A

L

A

G

G

M

M

I

V

C

M

A

A

L

A

W

K

L

T

S

A

H

E

G

L

L

I

G

G

Y

Q

L

F

S

T

E

P

K

E

D

Q

L

T

Q

D

G

R

G

V

L

I

D

A

L

L

L

L

A

K

R

R

F

A

R

E

F

L

P

P

-

V

K

T

G

G

V

P

I

A

K

K

R

M

R

Q

F

-

L

-

A

-

H

-

S

-

S

P

E

D

A

D

L

Y

L

L

E

P

N

H

M

M

F

M

S

R

D

D

K

K

K

K

K

V

L

M

D

G

S

G

K

K

L

L

R

H

F

L

V

I

L

L

L

P

K

T

K

T

P

I

G

G

E

H

A

S

F

E

L

-

L

M

E

R

E

S

N

D

V

V

D

D

D

A

R

S

E

T

V

V

L

T

K

A

A

A

I

I

active site: R121 (= R111), K143 (= K133), E185 (= E175), K227 (= K217), R238 (= R232), N242 (= N236), H245 (= H239), H249 (= H243), H262 (= H256)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D127), E185 (= E175), K227 (= K217), R238 (= R232), N242 (= N236), H245 (= H239), T246 (= T240), H249 (= H243), H262 (= H256)
binding magnesium ion: E185 (= E175), H245 (= H239), H262 (= H256)
binding nicotinamide-adenine-dinucleotide: L46 (≠ T36), D72 (≠ A62), E74 (= E64), K77 (= K67), G105 (= G95), G106 (= G96), V107 (= V97), D110 (= D100), T130 (= T120), T131 (= T121), L133 (= L123), D137 (= D127), S138 (= S128), C170 (≠ F160), T173 (= T163), L174 (= L164), P175 (= P165), E178 (= E168)

6c5cA Crystal structure of the 3-dehydroquinate synthase (dhqs) domain of aro1 from candida albicans sc5314 in complex with nadh (see paper)
39% identity, 79% coverage: 54:341/366 of query aligns to 73:371/385 of 6c5cA

query
sites
6c5cA

R

R

L

L

L

L

E

T

L

Y

T

C

V

V

P

S

A

P

R

G

E
|
E

T

N

S

N

K
|
K

S

N

L

R

N

A

A

T

A

K

Y

A

R

A

L

V

Y

E

A

D

T

F

M

L

I

L

E

Q

A

Q

G

G

V

C

D

T

R

R

S

D

W

T

N

V

L

I

L

L

A

A

V

V

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

M

G

I

G

G

F

F

I

V

A

A

A

A

S

T

Y

F

Y

M

R
|
R

G

G

I

V

P

R

V

V

V

V

Q

Q

C

V

P

P

T
|
T

T
|
T

L

L

L

L

A

A

M

M

T

V

D
|
D

S
|
S

A

S

I

V

G

G

G

G

K
|
K

V

T

A

A

I

I

N

D

H

T

P

P

L

L

G

G

K

K

N

N

L

F

I

I

G

G

F

A

F

F

H

H

M

Q

P

P

E

E

L

Y

V

V

L

F

I

C

D

D

P

V

S

S

F
|
F

L

L

R

E

T
|
T

L
|
L

P

P

E

A

R

R

E
x
Q

I

F

F

I

A

N

G

G

M

M

A

A

E
|
E

V

V

V

V

K

K

Y

T

G

A

F

A

I

I

A

-

D

-

R

-

T

-

F

-

L

-

D

-

W

W

L

N

E

E

E

E

H

E

F

F

D

T

R

R

I

L

T

E

A

N

L

F

E

S

E

K

P

K

F

F

L

L

T

S

-

V

-

V

-

T

-

S

-

K

-

K

-

P

-

D

-

L

-

Q

-

S

-

I

-

K

-

A

-

E

-

L

-

V

E

K

A

T

V

V

R

L

R

E

S

S

A

V

S

R

I

V

K
|
K

A

A

D

G

V

V

V

V

E

S

K

S

D

D

F

-

R

-

E

-

T
x
E

T

A

G

G

L

L

R
|
R

A

N

T

L

L

L

N
|
N

F

F

G

G

H
|
H

T

T

F

I

A

G

H
|
H

G

A

L

I

E

E

K

A

L

V

A

L

E

T

Y

P

R

E

Y

A

L

L

R

-

H
|
H

G

G

E

E

A

C

V

V

T

S

L

I

G

G

M

M

I

I

C

K

A

E

L

A

W

E

L

L

S

S

H

R

G

Y

L

L

G

G

Y

I

L

L

S

P

E

P

K

V

D

A

L

V

Q

A

G

R

G

L

L

S

D

K

L

C

L

L

A

V

R

A

F

Y

R

G

F

L

P

P

K

V

G

S

V

I

I

D

K

D

R

K

R

E

F

F

L

L

A

K

H

K

S

V

S

G

-

P

-

K

-

R

-

H

-

Y

-

V

-

E

-

I

E

D

A

I

L

L

L

L

E

K

N

K

M

M

F

A

S

I

D

D

K

K

K

K

K

-

L

-

D

-

S

N

K

D

L

I

R

R

F

C

V

V

L

L

L

L

K

E

K

K

P

I

G

G

E

K

A

C

F

Y

L

Q

L

L

E

K

active site: R130 (= R111), K152 (= K133), E194 (= E175), K246 (= K217), E254 (≠ T228), R258 (= R232), N262 (= N236), H265 (= H239), H269 (= H243), H281 (= H256)
binding nicotinamide-adenine-dinucleotide: E83 (= E64), K86 (= K67), G114 (= G95), G115 (= G96), V116 (= V97), D119 (= D100), T139 (= T120), T140 (= T121), D146 (= D127), S147 (= S128), F179 (= F160), T182 (= T163), L183 (= L164), Q187 (≠ E168)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 45, 47, 48

P9WPX9 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
40% identity, 79% coverage: 48:335/366 of query aligns to 59:342/362 of P9WPX9

query
sites
P9WPX9

L

L

E

A

A

G

E

K

G

G

F

V

R

D

L

A

L

H

E

R

L

I

T

E

V

I

P

P

A
x
D

R
x
A

E
|
E

T
x
A

S
x
G

K
|
K

S

D

L

L

N

P

A

V

A

V

Y

G

R

F

L

I

Y

W

A

E

T

V

M

L

I

G

E

R

A

I

G

G

V

I

D

G

R

R

S

K

W

D

N

A

L

L

L

V

A

S

V

L

G

G

G

G

G
|
G

V
x
A

V
x
A

G
x
T

D
|
D

L

V

G

A

G

G

F

F

I

A

A

A

A

A

S

T

Y

W

Y

L

R

R

G

G

I

V

P

S

V

I

V

V

Q

H

C

L

P

P

T
|
T

T
|
T

L

L

L

L

A

G

M

M

T

V

D

D

S

A

A

A

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

T

P

D

L

A

G

G

K

K

N

N

L

L

I

V

G

G

F

A

F

F

H

H

M

Q

P

P

E

L

L

A

V

V

L

L

I

V

D

D

P

L

S

A

F
x
T

L
|
L

R
x
Q

T
|
T

L

L

P

P

E

R

R

D

E

E

I

M

F

I

A

C

G

G

M

M

A

A

E

E

V

V

V

V

K

K

Y

A

G

G

F

F

I

I

A

A

D

D

R

P

T

V

F

I

L

L

D

D

W

L

L

I

E

E

E

A

H

-

F

-

D

D

R

P

I

Q

T

A

A

A

L

L

E

D

E

P

P

A

-

G

-

D

F

V

L

L

T

P

E

E

A

L

V

I

R

R

R

R

S

A

A

I

S

T

I

V

K

K

A

A

D

E

V

V

V

V

E

A

K

A

D

D

F

E

R

K

E

E

T

S

T

E

G

-

L

L

R

R

A

E

T

I

L

L

N

N

F

Y

G

G

H

H

T

T

F

L

A

G

H

H

G

A

L

I

E

E

K

R

L

R

A

E

E

R

Y

Y

R

R

Y

W

L

-

R

R

H

H

G

G

E

A

A

A

V

V

T

S

L

V

G

G

M

L

I

V

C

F

A

A

L

A

W

E

L

L

S

A

H

R

G

L

L

A

G

G

Y

R

L

L

S

D

E

D

K

A

D

T

L

A

Q

Q

G

R

G

H

L

R

D

T

L

I

L

L

A

S

R

S

F

L

R

G

F

L

P

P

K

V

G

-

V

-

I

-

K

-

R

-

R

S

F

Y

L

D

A

P

H

D

S

A

S

L

E

P

A

Q

L

L

L

L

E

E

N

I

M

M

F

A

S

G

D

D

K

K

K

K

K

T

L

R

D

A

S

G

K

V

L

L

R

R

F

F

V

V

L

V

L

L

K

D

-

G

-

L

-

A

K

K

P

P

G

G

DAEAGK 73:78 (≠ ARETSK 62:67) binding NAD(+)
GAATD 107:111 (≠ GVVGD 96:100) binding NAD(+)
TT 131:132 (= TT 120:121) binding NAD(+)
K144 (= K133) binding NAD(+)
TLQT 171:174 (≠ FLRT 160:163) binding NAD(+)

Sites not aligning to the query:

45 binding NAD(+)

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
38% identity, 88% coverage: 29:349/366 of query aligns to 38:380/1555 of 6hqvA

query
sites
6hqvA

V

V

V

L

I

I

F

T

D
|
D

E

T

N
|
N

T
x
L

R

Y

N

T

L

T

F

Y

R

V

D

P

Q

P

V

F

I

Q

A

A

T

V

L

F

E

E

A

A

E

A

G

A

-

P

-

R

-

D

F

V

R

R

L

L

L

L

E

T

L

Y

T

A

V

I

P

P

A

P

R

G

E
|
E

T

Y

S

S

K
|
K

S

S

L

R

N

E

A

T

A

K

Y

A

R

E

L

I

Y

E

A

D

T

W

M

M

I

L

E

S

A

H

G

A

V

C

D

T

R

R

S

D

W

T

N

V

L

I

L

I

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

M

G

I

G

G

F

Y

I

V

A

A

A

A

S

T

Y

F

Y

M

R
|
R

G

G

I

V

P

R

V

F

V

V

Q

Q

C

V

P

P

T
|
T

T
|
T

L

L

L
|
L

A

A

M

M

T

V

D
|
D

S
|
S

A

S

I

I

G

G

G

G

K
|
K

V

T

A

A

I

I

N

D

H

T

P

P

L

M

G

G

K
|
K

N

N

L

L

I

I

G

G

F

A

F

F

H

W

M

Q

P

P

E

R

L

R

V

I

L

Y

I

I

D

D

P

L

S

A

F

F

L

L

R

E

T
|
T

L
|
L

P
|
P

E

V

R

R

E
|
E

I

F

F

I

A

N

G

G

M

M

A

A

E
|
E

V

V

V

I

K

K

Y

T

G

A

F

A

I

I

A

W

D

N

R

E

T

T

F

E

L

F

D

T

W

A

L

L

E

E

E

E

H

N

F

A

D

A

R

A

I

I

-

L

-

E

-

A

-

V

-

R

T

S

A

K

L

A

E

S

E

S

P

P

-

A

-

A

-

R

-

L

-

A

-

P

-

I

-

R

-

H

F

I

L

L

T

K

E

R

A

I

V

V

R

L

R

G

S

S

A

A

S

R

I

V

K
|
K

A

A

D

E

V

V

V

V

E

S

K

A

D

D

F

E

R

R

E
|
E

T

-

T

G

G

G

L

L

R
|
R

A

N

T

L

L

L

N
|
N

F

F

G

G

H
|
H

T

S

F

I

A

G

H
|
H

G

A

L

Y

E

E

K

A

L

I

A

L

E

A

Y

P

R

Q

Y

V

L

L

R

-

H
|
H

G

G

E

E

A

C

V

V

T

A

L

I

G

G

M

M

I

V

C

K

A

E

L

A

W

E

L

L

S

A

H

R

G

Y

L

L

G

G

Y

V

L

L

S

R

E

P

K

S

D

A

L

V

Q

A

G

R

G

L

L

T

D

K

L

L

L

I

A

A

R

S

F

Y

R

D

F

L

P

P

K

T

G

S

V

V

I

H

K

D

R

K

R

R

F

I

L

A

A

K

H

L

S

S

S

A

-

G

-

K

-

E

-

C

-

P

-

V

E

D

A

V

L

L

L

L

E

Q

N

K

M

M

F

A

S

V

D

D

K

K

K

K

K

N

L

E

D

G

S

R

K

K

L

K

R

K

F

I

V

V

L

L

L

L

K

S

K

A

P

I

G

G

E

K

A

T

F

Y

L

E

L

K

E

K

E

A

N

T

-

V

V

V

D

D

D

D

R

R

E

A

V

I

active site: R123 (= R111), K145 (= K133), E187 (= E175), K243 (= K217), E253 (= E227), R257 (= R232), N261 (= N236), H264 (= H239), H268 (= H243), H280 (= H256)
binding glutamic acid: D139 (= D127), K145 (= K133), E187 (= E175), K243 (= K217), R257 (= R232), H264 (= H239), H280 (= H256)
binding nicotinamide-adenine-dinucleotide: D42 (= D33), N44 (= N35), L45 (≠ T36), E76 (= E64), K79 (= K67), G107 (= G95), G108 (= G96), V109 (= V97), D112 (= D100), T132 (= T120), T133 (= T121), L135 (= L123), D139 (= D127), S140 (= S128), K145 (= K133), K154 (= K142), T175 (= T163), L176 (= L164), P177 (= P165), E180 (= E168), H280 (= H256)
binding zinc ion: E187 (= E175), H264 (= H239), H280 (= H256)

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

P56081 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
35% identity, 91% coverage: 24:355/366 of query aligns to 25:341/343 of P56081

query
sites
P56081

L

L

T

K

A

Q

K

K

T

A

V

L

V

I

I

I

F

S

D

D

E

S

N

I

T

V

R

A

N

G

L

L

F

H

R

L

D

P

Q

Y

V

L

I

L

A

E

T

R

L

L

E

K

A

A

E

L

G

E

F

V

R

R

L

V

L

C

E

-

L

-

T

V

V

I

P

E

A
x
S

R
x
G

E
|
E

T
x
K

S
x
Y

K
|
K

S

N

L

F

N

H

A

S

A

L

Y

E

R

R

L

I

Y

L

A

N

T

N

M

A

I

F

E

E

A

M

G

Q

V

L

D

N

R

R

S

H

W

S

N

L

L

M

L

I

A

A

V

L

G

G

G

G

G
|
G

V
|
V

V

I

G

S

D

D

L

M

G

V

G

G

F

F

I

A

A

S

A

S

S

I

Y

Y

Y

F

R

R

G

G

I

I

P

D

V

F

V

I

Q

N

C

I

P

P

T
|
T

T
|
T

L

L

L

L

A

A

M

Q

T

V

D

D

S

A

A

S

I

V

G

G

G

G

K

K

V

T

A

G

I

I

N

N

H

T

P

P

L

Y

G

G

K

K

N
|
N

L

L

I

I

G

G

F

S

F

F

H

H

M

Q

P

P

E

K

L

A

V

V

L

Y

I

M

D

D

P

L

S

A

F
|
F

L
|
L

R
x
K

T
|
T

L

L

P

E

E

K

R

R

E

E

I

F

F

Q

A

A

G

G

M

V

A

A

E

E

V

I

V

I

K

K

Y

M

G

A

F

V

I

C

A

F

D

D

R

K

T

N

F

L

L

V

D

E

W

R

L

L

E

E

E

-

H

-

F

-

D

-

R

-

I

-

T

T

A

K

L

D

E

L

E

K

P

D

F

C

L

L

T

E

E

E

A

V

V

I

R

F

R

Q

S

S

A

V

S

N

I

I

K

K

A

A

D

Q

V

V

V

V

E

V

K

Q

D

D

F

E

R

K

E

E

T

Q

T

N

G

-

L

I

R

R

A

A

T

G

L

L

N

N

F

Y

G

G

H

H

T

T

F

F

A

G

H

H

G

A

L

I

E

E

K

K

L

E

A

T

E

D

Y

Y

R

E

Y

R

L

F

R

L

H

H

G

G

E

E

A

A

V

I

T

A

L

I

G

G

M

M

I

R

C

M

A

A

L

N

W

D

L

L

S

A

H

L

G

S

L

L

G

G

Y

M

L

L

S

T

E

L

K

K

D

E

L

Y

Q

E

G

R

G

I

L

E

D

N

L

L

L

L

A

K

R

K

F

F

R

D

F

L

P

-

K

-

G

-

V

I

I

F

K

H

R

Y

R

K

F

I

L

L

A

-

H

-

S

D

S

L

E

Q

A

K

L

F

L

Y

E

E

N

R

M

L

F

F

S

L

D

D

K

K

K

K

K

S

L

E

D

N

S

K

K

T

L

I

R

K

F

F

V

I

L

L

L

P

K

K

K

G

P

V

G

G

E

-

A

A

F

F

L

E

L

V

E

A

E

S

N

H

V

I

D

P

D

K

R

E

E

T

V

I

L

I

K

K

A

V

I

L

E

E

R

K

SGEKYK 61:66 (≠ ARETSK 62:67) binding NAD(+)
GV 95:96 (= GV 96:97) binding NAD(+)
TT 119:120 (= TT 120:121) binding NAD(+)
N142 (= N143) binding NAD(+)
FLKT 159:162 (≠ FLRT 160:163) binding NAD(+)

3qbeA Crystal structure of the 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis
39% identity, 79% coverage: 48:335/366 of query aligns to 54:333/352 of 3qbeA

query
sites
3qbeA

L

L

E

A

A

G

E

K

G

G

F

V

R

D

L

A

L

H

E

R

L

I

T

E

V

I

P

P

A

D

R

A

E

E

T

A

S

G

K

K

S

D

L

L

N

P

A

V

A

V

Y

G

R

F

L

I

Y

W

A

E

T

V

M

L

I

G

E

R

A

I

G

G

V

I

D

G

R

R

S

K

W

D

N

A

L

L

L

V

A

S

V

L

G

G

G

G

G

G

V

A

V

A

G

T

D

D

L

V

G

A

G

G

F

F

I

A

A

A

A

A

S

T

Y

W

Y

L

R
|
R

G

G

I

V

P

S

V

I

V

V

Q

H

C

L

P

P

T

T

T

T

L

L

L

L

A

G

M

M

T

V

D

D

S

A

A

A

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

T

P

D

L

A

G

G

K

K

N

N

L

L

I

V

G

G

F

A

F

F

H

H

M

Q

P

P

E

L

L

A

V

V

L

L

I

V

D

D

P

L

S

A

F

T

L

L

R

Q

T

T

L

L

P

P

E

R

R

D

E

E

I

M

F

I

A

C

G

G

M

M

A

A

E
|
E

V

V

V

V

K

K

Y

A

G

G

F

F

I

I

A

A

D

D

R

P

T

V

F

I

L

L

D

D

W

L

L

I

E

E

E

A

H

-

F

-

D

D

R

P

I

Q

T

A

A

A

L

L

E

D

E

P

P

A

-

G

-

D

F

V

L

L

T

P

E

E

A

L

V

I

R

R

R

R

S

A

A

I

S

T

I

V

K
|
K

A

A

D

E

V

V

V

V

E

-

K

-

D

-

F

-

R

-

E

A

T

A

T

S

G

E

L

L

R
|
R

A

E

T

I

L

L

N
|
N

F

Y

G

G

H
|
H

T

T

F

L

A

G

H
|
H

G

A

L

I

E

E

K

R

L

R

A

E

E

R

Y

Y

R

R

Y

W

L

-

R

R

H
|
H

G

G

E

A

A

A

V

V

T

S

L

V

G

G

M

L

I

V

C

F

A

A

L

A

W

E

L

L

S

A

H

R

G

L

L

A

G

G

Y

R

L

L

S

D

E

D

K

A

D

T

L

A

Q

Q

G

R

G

H

L

R

D

T

L

I

L

L

A

S

R

S

F

L

R

G

F

L

P

P

K

V

G

-

V

-

I

-

K

-

R

-

R

S

F

Y

L

D

A

P

H

D

S

A

S

L

E

P

A

Q

L

L

L

L

E

E

N

I

M

M

F

A

S

G

D

D

K

K

K

K

K

T

L

R

D

A

S

G

K

V

L

L

R

R

F

F

V

V

L

V

L

L

K

D

-

G

-

L

-

A

K

K

P

P

G

G

active site: R117 (= R111), K139 (= K133), E181 (= E175), K223 (= K217), R233 (= R232), N237 (= N236), H240 (= H239), H244 (= H243), H256 (= H256)
binding zinc ion: E181 (= E175), H240 (= H239), H256 (= H256)

3qbdA 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis in complex with NAD
37% identity, 79% coverage: 48:335/366 of query aligns to 54:325/344 of 3qbdA

query
sites
3qbdA

L

L

E

A

A

G

E

K

G

G

F

V

R

D

L

A

L

H

E

R

L

I

T

E

V

I

P

P

A
x
D

R
x
A

E
|
E

T

A

S

G

K
|
K

S

D

L

L

N

P

A

V

A

V

Y

G

R

F

L

I

Y

W

A

E

T

V

M

L

I

G

E

R

A

I

G

G

V

I

D

G

R

R

S

K

W

D

N

A

L

L

L

V

A

S

V

L

G

G

G
|
G

G
|
G

V
x
A

V

A

G

T

D
|
D

L

V

G

A

G

G

F

F

I

A

A

A

A

A

S

T

Y

W

Y

L

R
|
R

G

G

I

V

P

S

V

I

V

V

Q

H

C

L

P

P

T
|
T

T
|
T

L

L

L
|
L

A

G

M

M

T

V

D

D

S
x
A

A

A

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

T

P

D

L

A

G

G

K

K

N

N

L

L

I

V

G

G

F

A

F

F

H

H

M

Q

P

P

E

L

L

A

V

V

L

L

I

V

D

D

P

L

S

A

F

T

L

L

R

Q

T
|
T

L
|
L

P

P

E

R

R

D

E

E

I

M

F

I

A

C

G

G

M

M

A

A

E
|
E

V

V

V

V

K

K

Y

A

G

G

F

F

I

I

A

A

D

D

R

P

T

V

F

I

L

L

D

D

W

L

L

I

E

E

E

A

H

-

F

-

D

D

R

P

I

Q

T

A

A

A

L

L

E

D

E

P

P

A

-

G

-

D

F

V

L

L

T

P

E

E

A

L

V

I

R

R

R

R

S

A

A

I

S

T

I

V

K
|
K

A

A

D

E

V

V

V

V

E

A

K

A

D

E

F

L

R
|
R

E

E

T

-

T

-

G

-

L

-

R

-

A

-

T

I

L

L

N
|
N

F

Y

G

G

H
|
H

T

T

F

L

A

G

H
|
H

G

A

L

I

E

E

K

R

L

R

A

E

E

R

Y

Y

R

R

Y

W

L

-

R

R

H
|
H

G

G

E

A

A

A

V

V

T

S

L

V

G

G

M

L

I

V

C

F

A

A

L

A

W

E

L

L

S

A

H

R

G

L

L

A

G

G

Y

R

L

L

S

D

E

D

K

A

D

T

L

A

Q

Q

G

R

G

H

L

R

D

T

L

I

L

L

A

S

R

S

F

L

R

G

F

L

P

P

K

-

G

-

V

-

I

-

K

-

R

-

R

-

F

-

L

V

A

S

H

Y

S

D

S

P

E

D

A

A

L

L

L

P

E

Q

N

L

M

L

F

-

S

-

D

-

K

-

K

E

K

I

L

M

D

A

S

G

K

V

L

L

R

R

F

F

V

V

L

V

L

L

K

D

-

G

-

L

-

A

K

K

P

P

G

G

active site: R117 (= R111), K139 (= K133), E181 (= E175), K223 (= K217), R232 (= R226), N236 (= N236), H239 (= H239), H243 (= H243), H255 (= H256)
binding nicotinamide-adenine-dinucleotide: D68 (≠ A62), A69 (≠ R63), E70 (= E64), K73 (= K67), G101 (= G95), G102 (= G96), A103 (≠ V97), D106 (= D100), T126 (= T120), T127 (= T121), L129 (= L123), A134 (≠ S128), T169 (= T163), L170 (= L164)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 40

Q6GGU4 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Staphylococcus aureus (strain MRSA252) (see paper)
32% identity, 91% coverage: 27:359/366 of query aligns to 33:352/354 of Q6GGU4

query
sites
Q6GGU4

K

Q

T

S

V

F

V

I

I

L

F

I

D
|
D

E

E

N

H

T

V

R

N

N

Q

L
x
Y

F

F

R

A

D

D

Q

K

V

F

I

N

A

D

T

I

L

L

E

S

A

Y

E

E

G

N

F

V

R

H

L

-

L

-

E

K

L

V

T

I

V

I

P

P

A

A

R

G

E
|
E

T
x
K

S
x
T

K
|
K

S

T

L

F

N

E

A

Q

A

Y

Y

Q

R

E

L

T

Y

L

A

E

T

Y

M

I

I

L

E

S

A

H

G

H

V

V

D

T

R

R

S

N

W

T

N

A

L

I

L

I

A

A

V

V

G

G

G

G

G
|
G

V
x
A

V
x
T

G
|
G

D
|
D

L

F

G

A

G

G

F

F

I

V

A

A

A

A

S

T

Y

L

Y

L

R

R

G

G

I

V

P

H

V

F

V

I

Q

Q

C

V

P

P

T
|
T

T
|
T

L

I

L

L

A

A

M

H

T

-

D

D

S

S

A

S

I

V

G

G

G

G

K
|
K

V

V

A

G

I

I

N

N

H

S

P

K

L

Q

G

G

K
|
K

N

N

L

L

I

I

G

G

F

A

F

F

H

Y

M

R

P

P

E

T

L

A

V

V

L

I

I

Y

D

D

P

L

S

D

F
|
F

L
|
L

R
x
K

T
|
T

L

L

P

P

E

F

R

E

E

Q

I

I

F

L

A

S

G

G

M

Y

A

A

E
|
E

V

V

V

Y

K

K

Y

H

G

A

F

L

I

L

A

N

D

G

R

E

T

S

F

A

L

T

D

Q

W

D

L

I

E

E

E

Q

H

H

F

F

-

K

D

D

R

R

I

E

T

I

A

L

L

Q

E

S

E

L

P

K

F

G

L

M

T

D

E

K

A

Y

V

I

R

A

R

K

S

G

A

I

S

E

I

T

K

K

A

L

D

D

V

I

V

V

E

V

K

A

D

D

F

E

R

K

E

E

T

-

T

Q

G

G

L

V

R

R

A

K

T

F

L

L

N

N

F

L

G

G

H
|
H

T

T

F

F

A

G

H

H

G

A

L

V

E

E

K

Y

L

-

A

-

E

-

Y

Y

R

H

Y

K

L

I

R

P

H
|
H

G

G

E

H

A

A

V

V

T

M

L

V

G

G

M

I

I

I

C

Y

A

Q

L

F

W

I

L

V

S

A

H

N

G

A

L

L

G

-

Y

F

L

D

S

S

E

K

K

H

D

D

L

I

Q

N

G

H

G

Y

L

I

D

Q

L

Y

L

L

A

I

R

Q

F

L

R

G

F

Y

P

P

K

L

G

D

V

M

I

I

K

T

R

D

R

L

F

-

L

-

A

-

H

-

S

D

S

F

E

E

A

T

L

L

L

Y

E

Q

N

Y

M

M

F

L

S

S

D

D

K

K

K

K

K

N

L

D

D

K

S

Q

K

G

L

V

R

Q

F

M

V

V

L

L

L

I

K

R

K

Q

P

F

G

G

E

D

A

-

F

-

L

I

L

V

E

V

E

Q

N

H

V

V

D

D

D

Q

R

L

E

T

V

L

L

Q

K

H

A

A

I

C

E

E

R

Q

A

L

R

K

A

T

F

Y

D39 (= D33) binding NAD(+)
Y45 (≠ L39) binding NAD(+)
EKTK 68:71 (≠ ETSK 64:67) binding NAD(+)
GATGD 100:104 (≠ GVVGD 96:100) binding NAD(+)
TT 124:125 (= TT 120:121) binding NAD(+)
K136 (= K133) binding NAD(+)
K145 (= K142) binding NAD(+)
FLKT 163:166 (≠ FLRT 160:163) binding NAD(+)
E178 (= E175) binding Zn(2+)
H242 (= H239) binding Zn(2+)
H256 (= H256) binding Zn(2+)

1dqsA Crystal structure of dehydroquinate synthase (dhqs) complexed with carbaphosphonate, NAD+ and zn2+ (see paper)
39% identity, 82% coverage: 54:353/366 of query aligns to 68:380/381 of 1dqsA

query
sites
1dqsA

R

R

L

L

L

L

E

I

L

Y

T

N

V

R

P

P

A

P

R

G

E
|
E

T

V

S

S

K
|
K

S

S

L

R

N

Q

A

T

A

K

Y

A

R

D

L

I

Y

E

A

D

T

W

M

M

I

L

E

S

A

Q

G

N

-

P

-

P

V

C

D

G

R

R

S

D

W

T

N

V

L

V

L

I

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

G

D
|
D

L

L

G

T

G

G

F

F

I

V

A

A

A

S

S

T

Y

Y

Y

M

R
|
R

G

G

I

V

P

R

V

Y

V

V

Q

Q

C

V

P

P

T
|
T

T
|
T

L

L

L
|
L

A

A

M

M

T

V

D
|
D

S
|
S

A

S

I

I

G

G

G

G

K
|
K

V

T

A

A

I

I

N

D

H

T

P

P

L

L

G

G

K
|
K

N
|
N

L

L

I

I

G

G

F

A

F

I

H

W

M

Q

P

P

E

T

L

K

V

I

L

Y

I

I

D

D

P

L

S

E

F

F

L

L

R

E

T
|
T

L

L

P
|
P

E

V

R

R

E
|
E

I

F

F

I

A

N

G

G

M

M

A

A

E
|
E

V

V

V

I

K

K

Y

T

G

A

F

A

I

I

A

S

D

S

R

E

T

E

F

E

L

F

D

T

W

A

L

L

E

E

E

E

H

N

F

A

D

E

R

T

I

I

T

L

A

K

L

A

-

V

-

R

-

R

-

R

-

F

-

E

-

G

E

T

E

E

P

E

F

I

L

L

T

K

E

A

A

R

V

I

R

L

R

A

S

S

A

A

S

R

I

H

K
|
K

A

A

D

Y

V

V

V

V

E

S

K

A

D

D

F

E

R

R

E
|
E

T

-

T

G

G

G

L

L

R
|
R

A

N

T

L

L
|
L

N
|
N

F

W

G

G

H
|
H

T

S

F

I

A

G

H
|
H

G

A

L

I

E

E

K

A

L

I

A

L

E

T

Y

P

R

Q

Y

I

L

L

R

-

H
|
H

G

G

E

E

A

C

V

V

T

A

L

I

G

G

M

M

I

V

C

K

A

E

L

A

W

E

L

L

S

A

H

R

G

H

L

L

G

G

Y

I

L

L

S

K

E

G

K

V

D

A

L

V

Q

S

G

R

G

I

L

V

D

K

L

C

L

L

A

A

R

A

F

Y

R

G

F

L

P

P

-

T

-

S

-

L

K

K

G

D

V

A

I

R

K

I

R

R

R

K

F

L

L

T

A

A

-

G

-

K

H

H

S

C

S

S

-

V

E

D

A

Q

L

L

L

M

E

F

N

N

M

M

F

A

S

L

D

D

K
|
K

K

K

K

N

L

D

D

G

S

P

K

K

L

K

R

K

F

I

V

V

L

L

L

L

K

S

K

A

P

I

G

G

E

T

A

P

F

Y

L

E

L

T

E

R

E

A

N

S

V

V

D

V

D

A

R

N

E

E

V

D

L

I

K

R

A

V

I

V

active site: R127 (= R111), K149 (= K133), E191 (= E175), K240 (= K217), E250 (= E227), R254 (= R232), N258 (= N236), H261 (= H239), H265 (= H243), H277 (= H256)
binding [1r-(1alpha,3beta,4alpha,5beta)]-5-(phosphonomethyl)-1,3,4-trihydroxycyclohexane-1-carboxylic acid: D143 (= D127), K149 (= K133), N159 (= N143), E191 (= E175), K240 (= K217), R254 (= R232), L257 (= L235), N258 (= N236), H261 (= H239), H265 (= H243), H277 (= H256), K346 (= K319)
binding nicotinamide-adenine-dinucleotide: E78 (= E64), K81 (= K67), G111 (= G95), G112 (= G96), V113 (= V97), D116 (= D100), T136 (= T120), T137 (= T121), L139 (= L123), D143 (= D127), S144 (= S128), K158 (= K142), T179 (= T163), P181 (= P165), E184 (= E168), H277 (= H256)
binding zinc ion: E191 (= E175), H261 (= H239), H277 (= H256)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 41, 43, 44

3clhA Crystal structure of 3-dehydroquinate synthase (dhqs)from helicobacter pylori (see paper)
37% identity, 75% coverage: 24:298/366 of query aligns to 22:286/308 of 3clhA

query
sites
3clhA

L

L

T

K

A

Q

K

K

T

A

V

L

V

I

I

I

F

S

D

D

E

S

N
x
I

T
x
V

R

A

N

G

L

L

F
x
H

R

L

D

P

Q

Y

V

L

I

L

A

E

T

R

L

L

E

K

A

A

E

L

G

E

F

V

R

R

L

V

L

C

E

-

L

-

T

V

V

I

P

E

A
x
S

R

G

E
|
E

T

K

S

Y

K
|
K

S

N

L

F

N

H

A

S

A

L

Y

E

R

R

L

I

Y

L

A

N

T

N

M

A

I

F

E

E

A

M

G

Q

V

L

D

N

R

R

S

H

W

S

N

L

L

M

L

I

A

A

V

L

G

G

G
|
G

G
|
G

V
|
V

V

I

G

S

D
|
D

L

M

G

V

G

G

F

F

I

A

A

S

A

S

S

I

Y

Y

Y

F

R
|
R

G

G

I

I

P

D

V

F

V

I

Q

N

C

I

P

P

T
|
T

T
|
T

L

L

L
|
L

A

A

M

Q

T

V

D
|
D

S
x
A

A

S

I

V

G

G

G

G

K
|
K

V

T

A

G

I

I

N

N

H

T

P

P

L

Y

G

G

K

K

N
|
N

L

L

I

I

G

G

F

S

F

F

H

H

M

Q

P

P

E

K

L

A

V

V

L

Y

I

M

D

D

P

L

S

A

F

F

L

L

R

K

T
|
T

L
|
L

P

E

E

K

R

R

E
|
E

I

F

F

Q

A

A

G

G

M

V

A

A

E
|
E

V

I

V

I

K

K

Y

M

G

A

F

V

I

C

A

F

D

D

R

K

T

N

F

L

L

V

D

E

W

R

L

L

E

E

E

-

H

-

F

-

D

-

R

-

I

-

T

T

A

K

L

D

E

L

E

K

P

D

F

C

L

L

T

E

E

E

A

V

V

I

R

F

R

Q

S

S

A

V

S

N

I

I

K
|
K

A

A

D

Q

V

V

V

V

E

-

K

-

D

-

F

-

R

-

E

-

T

-

T

-

G

-

L

-

R
|
R

A

A

T

G

L

L

N
|
N

F

Y

G

G

H
|
H

T

T

F

F

A

G

H
|
H

G

A

L

I

E

E

K

K

L

E

A

T

E

D

Y

Y

R

E

Y

R

L

F

R

L

H
|
H

G

G

E

E

A

A

V

I

T

A

L

I

G

G

M

M

I

R

C

M

A

A

L

N

W

D

L

L

S

A

H

L

G

S

L

L

G

G

Y

M

L

L

S

T

E

L

K

K

-

E

-

Y

-

E

-

R

-

I

-

E

D

N

L

L

Q

L

G

K

G

K

L

F

D

D

L

L

L

I

A

F

R

H

F

Y

R

K

F

F

-

I

-

L

P

P

K

K

G

G

V

V

active site: R107 (= R111), K129 (= K133), E171 (= E175), K207 (= K217), R212 (= R232), N216 (= N236), H219 (= H239), H223 (= H243), H236 (= H256)
binding nicotinamide-adenine-dinucleotide: I33 (≠ N35), V34 (≠ T36), H38 (≠ F40), S58 (≠ A62), E60 (= E64), K63 (= K67), G91 (= G95), G92 (= G96), V93 (= V97), D96 (= D100), T116 (= T120), T117 (= T121), L119 (= L123), D123 (= D127), A124 (≠ S128), K129 (= K133), N139 (= N143), T159 (= T163), L160 (= L164), E164 (= E168)

1xagA Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex with zn2+, NAD+ and carbaphosphonate (see paper)
32% identity, 91% coverage: 27:359/366 of query aligns to 33:352/353 of 1xagA

query
sites
1xagA

K

Q

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S

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I

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I

D
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D

E

E

N
x
Y

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Y

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V

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A

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L

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A

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A

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Y

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T

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A

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I

L

I

A

A

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G
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G

G
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G

V
x
A

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G

D
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D

L

F

G

A

G

G

F

F

I

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A

A

A

A

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Y

L

Y

L

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R

G

G

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V

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P

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T

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L

A

A

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H

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-

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D

S
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S

A

S

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V

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K

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Y

active site: R115 (= R111), K136 (= K133), E178 (= E175), K221 (= K217), E231 (= E227), R235 (= R232), N239 (= N236), H242 (= H239), H246 (= H243), H256 (= H256)
binding [1r-(1alpha,3beta,4alpha,5beta)]-5-(phosphonomethyl)-1,3,4-trihydroxycyclohexane-1-carboxylic acid: K136 (= K133), N146 (= N143), E178 (= E175), K221 (= K217), R235 (= R232), L238 (= L235), N239 (= N236), H242 (= H239), H246 (= H243), K314 (= K319)
binding nicotinamide-adenine-dinucleotide: D39 (= D33), Y41 (≠ N35), V42 (≠ T36), Y45 (≠ L39), E68 (= E64), K71 (= K67), G99 (= G95), G100 (= G96), A101 (≠ V97), D104 (= D100), T124 (= T120), T125 (= T121), L127 (= L123), D130 (= D127), S131 (= S128), K136 (= K133), K145 (= K142), T166 (= T163), L167 (= L164), Q171 (≠ E168), H256 (= H256)
binding zinc ion: E178 (= E175), H242 (= H239), H256 (= H256)

P07547 Pentafunctional AROM polypeptide; EC 4.2.3.4; EC 2.5.1.19; EC 2.7.1.71; EC 4.2.1.10; EC 1.1.1.25 from Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (Aspergillus nidulans) (see 2 papers)
38% identity, 82% coverage: 54:353/366 of query aligns to 71:390/1583 of P07547

query
sites
P07547

R

R

L

L

L

L

E

I

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Y

T

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V

A

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P

A

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E

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x
V

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S

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K

S

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A

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A

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A

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-

P

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G

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V

V

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D

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L

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G

G

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A

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Y

Y

Y

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L

L

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L

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A

M

M

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N

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V

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L

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EVSK 81:84 (≠ ETSK 64:67) binding NAD(+)
GGV 114:116 (= GGV 95:97) binding NAD(+)
D119 (= D100) binding NAD(+)
TT 139:140 (= TT 120:121) binding NAD(+)
K161 (= K142) binding NAD(+)
FLET 179:182 (≠ FLRT 160:163) binding NAD(+)
N190 (≠ A171) binding NAD(+)
E194 (= E175) binding Zn(2+)
H271 (= H239) binding Zn(2+)
H287 (= H256) binding Zn(2+)

Sites not aligning to the query:

44:46 binding NAD(+)

Query Sequence

>WP_012465900.1 NCBI__GCF_000020465.1:WP_012465900.1
MSSTIIVNTPVLSGAGALYRKHGLTAKTVVIFDENTRNLFRDQVIATLEAEGFRLLELTV
PARETSKSLNAAYRLYATMIEAGVDRSWNLLAVGGGVVGDLGGFIAASYYRGIPVVQCPT
TLLAMTDSAIGGKVAINHPLGKNLIGFFHMPELVLIDPSFLRTLPEREIFAGMAEVVKYG
FIADRTFLDWLEEHFDRITALEEPFLTEAVRRSASIKADVVEKDFRETTGLRATLNFGHT
FAHGLEKLAEYRYLRHGEAVTLGMICALWLSHGLGYLSEKDLQGGLDLLARFRFPKGVIK
RRFLAHSSEALLENMFSDKKKLDSKLRFVLLKKPGEAFLLEENVDDREVLKAIERARAFV
ATAAKH

Or try a new SitesBLAST search

SitesBLAST's Database

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

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory