SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012408009.1 NCBI__GCF_000020025.1:WP_012408009.1 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)

H2K887 2-epi-5-epi-valiolone synthase; EEVS; Sedoheptulose 7-phosphate cyclase; EC 4.2.3.152 from Streptomyces hygroscopicus subsp. jinggangensis (strain 5008) (see paper)
33% identity, 93% coverage: 15:380/394 of query aligns to 27:383/414 of H2K887

query
sites
H2K887

R

R

V

V

S

S

V

A

-

L

-

K

S

E

F

V

N

S

Y

Y

E

D

V

V

Y

V

F

V

T

Q

Q

P

N

R

L

L

F

L

E

D

L

P

K

A

N

N

P

P

T

A

L

L

A

A

Q

D

V

A

I

L

S

S

A

S

D

G

E

-

T

T

K

T

P

P

K

A

K

R

V

R

V

L

A

I

V

V

I

I

D
|
D

A

A

G

T

I

V

L

R

K

S

Y

L

Q

Y

P

G

E

E

L

-

V

-

K

-

Q

Q

L

L

V

A

A

A

Y

Y

T

L

K

A

F

G

Y

H

G

D

E

V

V

E

L

F

A

H

I

L

A

C

A

-

E

-

P

-

M

-

I

V

I

I

S

D

G

A

G

H

E
|
E

A
x
S

A
|
A

K
|
K

N

V

D

M

R

E

T

T

L

V

V

F

E

E

Q

V

I

V

Q

D

Q

A

L

M

I

D

E

A

T

F

A

G

G

V

L

P

C

R

R

R

H

H

S

A

Y

P

V

V

L

L

A

A

I

M

G

G

G
|
G

A
x
V

V
x
L

L
x
T

D
|
D

L

I

V

V

G

G

Y

L

A

A

A

S

T

L

A

Y

H

R

R

R

G

A

I

T

R

P

L

Y

I

V

R

R

V

I

P

P

T
|
T

V

L

L

I

A

G

Q

M

N

I

D

D

S

A

G

G

V

I

G

G

V

A

K
|
K

N

T

G

G

I

V

N

N

A

F

F

R

G

E

K

H

K
|
K

N

N

F

R

L

L

G

G

T

T

F

Y

A

H

P

P

P

S

Y

S

A

L

V

T

I

L

N

I

D

D

S

P

A

G

F
|
F

L
|
L

T
x
A

T
|
T

L

L

D

D

D

A

R

R

D

H

W

L

R

R

S

N

G

G

I

L

A

A

E
|
E

A

I

V

L

K

K

V

V

A

A

L

L

I

V

K

K

D

D

A

A

N

E

F

L

F

F

D

D

F

L

I

L

H

E

S

G

H

H

S

G

K

A

A

S

L

L

G

V

R

E

R

Q

D

R

M

M

D

Q

-

P

-

G

-

E

-

G

-

T

-

G

A

A

M

A

Q

L

Q

T

V

V

I

L

Y

R

R

R

C

A

A

V

Q

Q

L

G

H

M

L

L

E

E

H

E

I

L

A

-

N

-

S

Q

G

P

D

N

P

L

F

W

E

E

M

H

G

Q

S

L

S

R

R

R

P

L

L

V

D

D

F

F

G

G

H
|
H

W

S

A

F

A

S

H

P

K

S

L

V

E

E

H

M

L

A

T

A

N

L

Y

P

R

E

L

L

R

L

H
|
H

G

G

E

E

A

A

V

V

A

C

I

I

G

D

I

M

A

A

L

L

D

S

S

S

T

V

Y

L

S

A

Y

H

L

H

A

R

G

G

L

L

D

T

C

E

S

A

E

E

W

L

Q

G

R

R

I

V

L

L

N

D

T

V

L

M

S

R

A

L

L

L

G

H

F

L

T

P

L

V

Y

L

V

H

P

P

E

V

L

C

A

T

Q

-

K

-

L

-

S

-

Q

-

E

-

H

-

P

P

D

D

C

L

L

M

F

R

R

A

G

A

L

L

T

A

E

D

F

T

R

V

E

K

H

H

L

R

G

D

G

G

E

W

L

Q

T

H

L

M

T

P

L

L

L

P

K

R

N

G

I

I

G

G

K

D

A

A

I

V

E

F

V

V

H

N

E

D

V

V

N

T

D70 (= D58) binding NAD(+)
ESAK 101:104 (≠ EAAK 96:99) binding NAD(+)
GVLTD 134:138 (≠ GAVLD 129:133) binding NAD(+)
TT 158:159 (= TT 153:154) binding NAD(+)
K171 (= K166) binding NAD(+)
K180 (= K175) binding NAD(+)
FLAT 198:201 (≠ FLTT 193:196) binding NAD(+)
E213 (= E208) binding Zn(2+)
H284 (= H273) binding Zn(2+)
H300 (= H289) binding Zn(2+)

4p53A Vala (2-epi-5-epi-valiolone synthase) from streptomyces hygroscopicus subsp. Jinggangensis 5008 with NAD+ and zn2+ bound (see paper)
33% identity, 93% coverage: 15:380/394 of query aligns to 2:345/360 of 4p53A

query
sites
4p53A

R

R

V

V

S

S

V

A

-

L

-

K

S

E

F

V

N

S

Y

Y

E

D

V

V

Y

V

F

V

T

Q

Q

P

N

R

L

L

F

-

E

-

L

L

K

A

N

N

P

P

T

A

L

L

A

A

Q

D

V

A

I

L

S

S

A

A

D

-

E

-

T

-

K

-

P

-

K

-

K

R

V

R

V

L

A

I

V

V

I

I

D
|
D

A

A

G
x
T

I
x
V

L

R

K

S

Y
x
L

Q

Y

P

G

E

E

L

-

V

-

K

-

Q

Q

L

L

V

A

A

A

Y

Y

T

L

K

A

F

G

Y

H

G

D

E

V

V

E

L

F

A

H

I

L

A

C

A

-

E

-

P

-

M

-

I

V

I

I

S

D

G

A

G

H

E
|
E

A

S

A

A

K
|
K

N

V

D

M

R

E

T

T

L

V

V

F

E

E

Q

V

I

V

Q

D

Q

A

L

M

I

D

E

A

T

F

A

G

G

V

L

P

C

R

R

R

H

H

S

A

Y

P

V

V

L

L

A

A

I

M

G

G

G
|
G

A
x
V

V

L

L

T

D
|
D

L

I

V

V

G

G

Y

L

A

A

A

S

T

L

A

Y

H

R

R
|
R

G

A

I

T

R

P

L

Y

I

V

R

R

V

I

P

P

T
|
T

V

L

L
x
I

A

G

Q

M

N

I

D
|
D

S
x
A

G

G

V

I

G

G

V

A

K
|
K

N

T

G

G

I

V

N

N

A

F

F

R

G

E

K

H

K
|
K

N

N

F

R

L

L

G

G

T

T

F

Y

A

H

P

P

P

S

Y

S

A

L

V

T

I

L

N

I

D

D

S

P

A

G

F

F

L

L

T

A

T
|
T

L
|
L

D

D

D

A

R

R

D
x
H

W

L

R

R

S

N

G

G

I

L

A

A

E
|
E

A

I

V

L

K

K

V

V

A

A

L

L

I

V

K

K

D

D

A

A

N

E

F

L

F

F

D

D

F

L

I

L

H

E

S

G

H

H

S

G

K

A

A

S

L

L

G

V

R

E

R

Q

D

R

M

M

D

Q

-

P

-

G

A

A

M

A

Q

L

Q

T

V

V

I

L

Y

R

R

R

C

A

A

V

Q

Q

L

G

H
x
M

L

L

E

E

H

E

I

L

A

-

N

-

S

Q

G

P

D

N

P

L

F

W

E
|
E

M

H

G

Q

S

L

S
x
R

R

R

P

L

L

V

D
|
D

F

F

G

G

H
|
H

W

S

A

F

A

S

H
x
P

K

S

L

V

E

E

H

M

L

A

T

A

N

L

Y

P

R

E

L

L

R

L

H
|
H

G

G

E

E

A

A

V

V

A

C

I

I

G

D

I

M

A

A

L

L

D

S

S

S

T

V

Y

L

S

A

Y

H

L

H

A

R

G

G

L

L

D

T

C

E

S

A

E

E

W

L

Q

G

R

R

I

V

L

L

N

D

T

V

L

M

S

R

A

L

L

L

G

H

F

L

T

P

L

V

Y

L

V

H

P

P

E

V

L

C

A

T

Q

-

K

-

L

-

S

-

Q

-

E

-

H

-

P

P

D

D

C

L

L

M

F

R

R

A

G

A

L

L

T

A

E

D

F

T

R

V

E

K

H

H

L

R

G

D

G

G

E

W

L

Q

T

H

L

M

T

P

L

L

L

P

K

R

N

G

I

I

G

G

K

D

A

A

I

V

E

F

V

V

H

N

E

D

V

V

N

T

active site: R117 (= R144), K139 (= K166), E181 (= E208), M225 (≠ H250), E235 (= E262), R239 (≠ S266), D243 (= D270), H246 (= H273), P250 (≠ H277), H262 (= H289)
binding 1,4-dihydronicotinamide adenine dinucleotide: D38 (= D58), T40 (≠ G60), V41 (≠ I61), L44 (≠ Y64), E69 (= E96), K72 (= K99), G101 (= G128), G102 (= G129), V103 (≠ A130), D106 (= D133), T126 (= T153), T127 (= T154), I129 (≠ L156), D133 (= D160), A134 (≠ S161), K148 (= K175), T169 (= T196), L170 (= L197), H174 (≠ D201), H262 (= H289)
binding zinc ion: E181 (= E208), H246 (= H273), H262 (= H289)

Q9KNV2 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
37% identity, 69% coverage: 119:388/394 of query aligns to 94:355/361 of Q9KNV2

query
sites
Q9KNV2

R

R

H

D

S

V

Y

V

V

V

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V
x
I

L
x
G

D
|
D

L

L

V

V

G

G

Y

F

A

A

T

C

A

Y

H

Q

R

R

G

G

I

V

R

D

L

F

I

I

R

Q

V

I

P

P

T
|
T

V

L

L

L

A

S

Q

Q

N

V

D

D

S

S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

V

N

N

A

H

F

P

G

L

K

G

K
|
K

N
|
N

F

M

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

K

A

A

V

V

I

V

N

I

D

D

S

T

A

D

F
x
C

L
|
L

T
|
T

L

L

D

P

D

A

R

R

D

E

W

F

R

A

S

A

G

G

I

M

A

A

E

E

A

V

V

I

K

K

V

Y

A

G

L

I

I

I

K

Y

D

D

A

S

N

A

F

F

D

D

F

W

I

L

H

E

S

A

H

Q

S

M

K

E

A

A

L

L

G

Y

R

A

R

L

D

D

M

E

D

Q

A

A

M

L

Q

T

Q

Y

V

A

I

I

Y

A

R

R

C

C

A

C

Q

Q

L

I

H

K

L

A

E

E

H

V

I

V

A

A

N

Q

S

-

G

-

D

D

P

E

F

K

E

E

M

S

G

G

S

I

S

R

R

A

P

L

L

L

D

N

F

L

G

G

H

H

W

T

A

F

A

G

H

H

K

A

L

I

E

E

-

A

H

H

L

M

T

G

N

Y

Y

G

R

N

L

W

R

L

H

H

G

G

E

E

A

A

V

V

A

S

I

A

G

G

I

T

A

V

L

M

D

A

S

A

T

K

Y

T

S

A

Y

Q

L

L

A

Q

G

G

L

L

L

I

D

D

C

A

S

S

E

Q

W

F

Q

E

R

R

I

I

L

L

N

A

T

I

L

L

S

K

A

K

L

A

G

H

F

L

T

P

L

V

Y

R

V

T

P

P

E

E

L

N

A

M

Q

T

K

F

L

A

S

D

Q

F

Q

M

E

Q

H

H

P

-

D

-

C

-

L

-

F

-

R

-

G

-

L

M

T

M

E

R

F

D

R

K

E

K

H

V

L

L

G

A

G

G

E

E

L

L

T

R

L

L

T

V

L

L

L

P

K

T

N

S

I

I

G

G

K

T

A

S

I

A

E

V

V

V

H

K

E

G

V

V

N

P

L

E

L

A

L

V

Y

I

R

A

Q

Q

A

A

I

I

GVIGD 104:108 (≠ GAVLD 129:133) binding NAD(+)
TT 128:129 (= TT 153:154) binding NAD(+)
K141 (= K166) binding NAD(+)
KN 150:151 (= KN 175:176) binding NAD(+)
CLTT 168:171 (≠ FLTT 193:196) binding NAD(+)

Sites not aligning to the query:

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

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
36% identity, 69% coverage: 119:388/394 of query aligns to 95:354/360 of 3okfA

query
sites
3okfA

R

R

H

D

S

V

Y

V

V

V

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

L

V

V

G

G

Y

F

A

A

T

C

A

Y

H

Q

R
|
R

G

G

I

V

R

D

L

F

I

I

R

Q

V

I

P

P

T
|
T

V

L

L
|
L

A

S

Q

Q

N

V

D
|
D

S

S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

V

N

N

A

H

F

P

G

L

K

G

K

K

N

N

F

M

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

K

A

A

V

V

I

V

N

I

D

D

S

T

A

D

F

C

L

L

T

T

T
|
T

L
|
L

D

P

D

A

R

R

D
x
E

W

F

R

A

S

A

G

G

I

M

A

A

E
|
E

A

V

V

I

K

K

V

Y

A

G

L

I

I

I

K

Y

D

D

A

S

N

A

F

F

D

D

F

W

I

L

H

E

S

A

H

Q

S

M

K

E

A

A

L

L

G

Y

R

A

R

L

D

D

M

E

D

Q

A

A

M

L

Q

T

Q

Y

V

A

I

I

Y

A

R

R

C

C

A

C

Q

Q

L

I

H
x
K

L

A

E

E

H

V

I

V

A

A

N

Q

S

D

G

-

D

-

P

-

F

-

E

E

M

K

G

G

S

I

S
x
R

R

A

P

L

L

L

D
x
N

F

L

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

I

E

E

-

A

H

H

L

M

T

G

N

Y

Y

G

R

N

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

A

S

I

A

G

G

I

T

A

V

L

M

D

A

S

A

T

K

Y

T

S

A

Y

Q

L

L

A

Q

G

G

L

L

L

I

D

D

C

A

S

S

E

Q

W

F

Q

E

R

R

I

I

L

L

N

A

T

I

L

L

S

K

A

K

L

A

G

H

F

L

T

P

L

V

Y

R

V

T

P

P

E

E

L

N

A

M

Q

T

K

F

L

A

S

D

Q

F

Q

M

E

Q

H

H

P

-

D

-

C

-

L

-

F

-

R

-

G

-

L

M

T

M

E

R

F

D

R

K

E

K

H

V

L

L

G

A

G

G

E

E

L

L

T

R

L

L

T

V

L

L

L

P

K

T

N

S

I

I

G

G

K

T

A

S

I

A

E

V

V

V

H

K

E

G

V

V

N

P

L

E

L

A

L

V

Y

I

R

A

Q

Q

A

A

I

I

active site: R120 (= R144), K142 (= K166), E184 (= E208), K226 (≠ H250), R238 (≠ S266), N242 (≠ D270), H245 (= H273), H249 (= H277), H262 (= H289)
binding nicotinamide-adenine-dinucleotide: G104 (= G128), G105 (= G129), V106 (≠ A130), D109 (= D133), T129 (= T153), T130 (= T154), L132 (= L156), D136 (= D160), T172 (= T196), L173 (= L197), E177 (≠ D201)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 42, 48, 71, 73, 76

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
36% identity, 79% coverage: 21:333/394 of query aligns to 12:310/365 of 3zokA

query
sites
3zokA

N

S

Y

Y

E

P

V

I

Y

Y

F

I

T

G

Q

S

N

G

L

L

F

-

E

-

L

L

K

D

N

Q

P

P

T

D

L

L

A

L

Q

Q

V

-

I

-

S

-

A

-

D

-

E

R

E

H

T

V

K

H

P

G

K

K

K

R

V

V

V

L

A

V

V

V

I

T

D

N

A

S

G
x
T

I
x
V

L

-

K

-

Y

-

Q

A

P

P

E

I

L

Y

V

L

K

D

Q

K

L

V

V

V

A

G

Y

-

T

-

K

A

F

L

Y

T

G

N

E

E

V

N

L

P

A

N

I

V

A

S

A

V

E

E

P

S

M

V

I

I

I

L

S

P

G
x
D

G

G

E
|
E

A

K

A

Y

K
|
K

N

N

D

M

R

D

T

T

L

L

V

M

E

K

Q

V

I

F

Q

D

Q

K

L

A

I

I

E

E

T

S

A

R

G

-

L

L

C

D

R

R

H

R

S

C

Y

T

V

F

L

V

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

M

V

C

G

G

Y

Y

A

A

T

S

A

F

H

L

R
|
R

G

G

I

V

R

N

L

F

I

I

R

Q

V

I

P

P

T
|
T

V

V

L
x
M

A

A

Q

Q

N

V

D
|
D

S
|
S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

H

F

R

G

L

K

G

K
|
K

N

N

F

L

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

Q

A

C

V

V

I

L

N

I

D

D

S

T

A

D

F

T

L

L

T

N

T
|
T

L
|
L

D

P

D

D

R

R

D
x
E

W

L

R

A

S

S

G

G

I

L

A

A

E
|
E

A

V

V

V

K

K

V

Y

A

G

L

L

I

I

K

R

D

D

A

A

N

N

F

F

D

E

F

W

I

Q

H

E

S

K

H

N

S

M

K

P

A

A

L

L

G

M

R

A

R

R

D

D

M

P

D

S

A

A

M

L

Q

A

Q

Y

V

A

I

I

Y

K

R

R

C

S

A

C

Q

E

L

N

H
x
K

L

A

E

E

H

V

I

V

A

-

N

-

S

S

G

L

D

D

P

E

F

K

E
|
E

M

S

G

G

S

L

S
x
R

R

A

P

T

L

L

D
x
N

F

L

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

I

E

E

H

T

L

G

T

F

N

G

Y

Y

-

G

R

Q

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

I

M

A

V

L

M

D

A

S

V

T

D

Y

M

S

S

Y

Y

L

R

A

L

G

G

L

W

L

I

D

D

C

E

S

S

E

I

W

V

Q

N

R

R

I

A

L

H

N

N

T

I

L

L

S

Q

A

Q

L

A

G

K

F

L

T

P

L

T

Y

A

V

P

P

P

E

E

active site: R122 (= R144), K144 (= K166), E186 (= E208), K228 (≠ H250), E238 (= E262), R242 (≠ S266), N246 (≠ D270), H249 (= H273), H253 (= H277), H266 (= H289)
binding glycine: K144 (= K166), K228 (≠ H250), R242 (≠ S266)
binding nicotinamide-adenine-dinucleotide: T44 (≠ G60), V45 (≠ I61), D73 (≠ G94), E75 (= E96), K78 (= K99), G106 (= G128), G107 (= G129), V108 (≠ A130), D111 (= D133), T131 (= T153), T132 (= T154), M134 (≠ L156), D138 (= D160), S139 (= S161), K144 (= K166), K153 (= K175), T174 (= T196), L175 (= L197), E179 (≠ D201), H266 (= H289)

U3KRF2 3-dehydroquinate synthase, chloroplastic; EC 4.2.3.4 from Actinidia chinensis var. chinensis (Chinese soft-hair kiwi) (see paper)
40% identity, 63% coverage: 85:333/394 of query aligns to 144:390/445 of U3KRF2

query
sites
U3KRF2

I

V

A

S

A

V

E

E

P

S

M

V

I

I

I

L

S

P

G
x
D

G
|
G

E
|
E

A

K

A

Y

K
|
K

N

N

D

M

R

D

T

T

L

L

V

M

E

K

Q

V

I

F

Q

D

Q

K

L

A

I

I

E

E

T

S

A

R

G

-

L

L

C

D

R

R

H

R

S

C

Y

T

V

F

L

V

A

A

I

L

G

G

G
|
G

A
x
V

V
x
I

L
x
G

D
|
D

L

M

V

C

G

G

Y

Y

A

A

T

S

A

F

H

L

R

R

G

G

I

V

R

N

L

F

I

I

R

Q

V

I

P

P

T
|
T

V

V

L

M

A

A

Q

Q

N

V

D

D

S

S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

H

F

R

G

L

K

G

K
|
K

N

N

F

L

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

Q

A

C

V

V

I

L

N

I

D

D

S

T

A

D

F
x
T

L
|
L

T
x
N

T
|
T

L

L

D

P

D

D

R

R

D

E

W

L

R

A

S

S

G

G

I

L

A

A

E

E

A

V

V

V

K

K

V

Y

A

G

L

L

I

I

K

R

D

D

A

A

N

N

F

F

D

E

F

W

I

Q

H

E

S

K

H

N

S

M

K

P

A

A

L

L

G

M

R

A

R

R

D

D

M

P

D

S

A

A

M

L

Q

A

Q

Y

V

A

I

I

Y

K

R

R

C

S

A

C

Q

E

L

N

H
x
K

L

A

E

E

H

V

I

V

A

-

N

-

S

S

G

L

D

D

P

E

F

K

E

E

M

S

G

G

S

L

S

R

R

A

P

T

L

L

D

N

F

L

G

G

H

H

W

T

A

F

A

G

H

H

K

A

L

I

E

E

H

T

L

G

T

F

N

G

Y

Y

-

G

R

Q

L

W

R

L

H

H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

I

M

A

V

L

M

D

A

S

V

T

D

Y

M

S

S

Y

Y

L

R

A

L

G

G

L

W

L

I

D

D

C

E

S

S

E

I

W

V

Q

N

R

R

I

A

L

H

N

N

T

I

L

L

S

Q

A

Q

L

A

G

K

F

L

T

P

L

T

Y

A

V

P

P

P

E

E

DGE 153:155 (≠ GGE 94:96) binding NAD(+)
K158 (= K99) binding NAD(+)
GGVIGD 186:191 (≠ GGAVLD 128:133) binding NAD(+)
TT 211:212 (= TT 153:154) binding NAD(+)
K224 (= K166) binding NAD(+)
K233 (= K175) binding NAD(+)
TLNT 251:254 (≠ FLTT 193:196) binding NAD(+)
K308 (≠ H250) binding NAD(+)

Sites not aligning to the query:

122 binding NAD(+)

P56081 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
35% identity, 63% coverage: 84:330/394 of query aligns to 51:289/343 of P56081

query
sites
P56081

A

A

I

L

A

E

A

V

E

R

P

V

M

C

I

V

I

I

S

E

G
x
S

G
|
G

E
|
E

A
x
K

A
x
Y

K
|
K

N

N

D

F

R

H

T

S

L

L

V

E

E

R

Q

I

I

L

Q

N

L

A

I

F

E

E

T

M

A

Q

G

-

L

L

C

N

R

R

H

H

S

S

Y

L

V

M

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

S

D

D

L

M

V

V

G

G

Y

F

A

A

A

S

T

I

A

Y

H

F

R

R

G

G

I

I

R

D

L

F

I

I

R

N

V

I

P

P

T
|
T

V

L

L

L

A

A

Q

Q

N

V

D

D

S

A

G

S

V

V

G

G

V

G

K

K

N

T

G

G

I

I

N

N

A

T

F

P

G

Y

K

G

K

K

N
|
N

F

L

L

I

G

G

T

S

F

F

A

H

P

Q

P

P

Y

K

A

A

V

V

I

Y

N

M

D

D

S

L

A

A

F
|
F

L
|
L

T
x
K

T
|
T

L

L

D

E

D

K

R

R

D

E

W

F

R

Q

S

A

G

G

I

V

A

A

E

E

A

I

V

I

K

K

V

M

A

A

L

V

I

C

K

F

D

D

A

K

N

N

F

L

F

V

D

E

F

R

I

L

H

E

S

T

H

-

S

-

K

-

A

-

L

-

G

-

R

-

R

K

D

D

M

L

-

K

D

D

A

C

M

L

Q

E

V

V

I

I

Y

F

R

Q

C

S

A

V

Q

N

L

I

H

K

L

A

E

Q

H

V

I

V

A

V

N

Q

S

-

G

-

D

D

P

E

F

K

E

E

M

Q

G

N

S

I

S

R

R

A

P

G

L

L

D

N

F

Y

G

G

H

H

W

T

A

F

A

G

H

H

K

A

L

I

E

E

H

K

L

E

T

T

N

D

Y

Y

-

E

R

R

L

F

R

L

H

H

G

G

E

E

A

A

V

I

A

A

I

I

G

G

I

M

A

R

L

M

D

A

S

N

T

D

Y

L

S

A

Y

L

L

S

A

L

G

G

L

M

L

L

D

T

C

L

S

K

E

E

W

Y

Q

E

R

R

I

I

L

E

N

N

T

L

L

L

S

K

A

K

L

F

G

D

F

L

T

I

L

F

Y

H

SGEKYK 61:66 (≠ GGEAAK 94:99) binding NAD(+)
GV 95:96 (≠ GA 129:130) binding NAD(+)
TT 119:120 (= TT 153:154) binding NAD(+)
N142 (= N176) binding NAD(+)
FLKT 159:162 (≠ FLTT 193:196) binding NAD(+)

3clhA Crystal structure of 3-dehydroquinate synthase (dhqs)from helicobacter pylori (see paper)
35% identity, 61% coverage: 84:323/394 of query aligns to 48:270/308 of 3clhA

query
sites
3clhA

A

A

I

L

A

E

A

V

E

R

P

V

M

C

I

V

I

I

S

E

G
x
S

G

G

E
|
E

A

K

A

Y

K
|
K

N

N

D

F

R

H

T

S

L

L

V

E

E

R

Q

I

I

L

Q

N

L

A

I

F

E

E

T

M

A

Q

G

-

L

L

C

N

R

R

H

H

S

S

Y

L

V

M

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

S

D
|
D

L

M

V

V

G

G

Y

F

A

A

A

S

T

I

A

Y

H

F

R
|
R

G

G

I

I

R

D

L

F

I

I

R

N

V

I

P

P

T
|
T

V

L

L
|
L

A

A

Q

Q

N

V

D
|
D

S
x
A

G

S

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

T

F

P

G

Y

K

G

K

K

N
|
N

F

L

L

I

G

G

T

S

F

F

A

H

P

Q

P

P

Y

K

A

A

V

V

I

Y

N

M

D

D

S

L

A

A

F

F

L

L

T

K

T
|
T

L
|
L

D

E

D

K

R

R

D
x
E

W

F

R

Q

S

A

G

G

I

V

A

A

E
|
E

A

I

V

I

K

K

V

M

A

A

L

V

I

C

K

F

D

D

A

K

N

N

F

L

F

V

D

E

F

R

I

L

H

E

S

T

H

-

S

-

K

-

A

-

L

-

G

-

R

-

R

K

D

D

M

L

-

K

D

D

A

C

M

L

Q

E

V

V

I

I

Y

F

R

Q

C

S

A

V

Q

N

L

I

H
x
K

L

A

E

Q

H

-

I

V

A

V

N
x
R

S

A

G

G

D

-

P

-

F

-

E

-

M

-

G

-

S

-

R

-

P

-

L

L

D
x
N

F

Y

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

I

E

E

H

K

L

E

T

T

N

D

Y

Y

-

E

R

R

L

F

R

L

H
|
H

G

G

E

E

A

A

V

I

A

A

I

I

G

G

I

M

A

R

L

M

D

A

S

N

T

D

Y

L

S

A

Y

L

L

S

A

L

G

G

L

M

L

L

D

T

C

L

S

K

E

E

W

Y

Q

E

R

R

I

I

L

E

N

N

T

L

L

L

S

K

active site: R107 (= R144), K129 (= K166), E171 (= E208), K207 (≠ H250), R212 (≠ N256), N216 (≠ D270), H219 (= H273), H223 (= H277), H236 (= H289)
binding nicotinamide-adenine-dinucleotide: S58 (≠ G94), E60 (= E96), K63 (= K99), G91 (= G128), G92 (= G129), V93 (≠ A130), D96 (= D133), T116 (= T153), T117 (= T154), L119 (= L156), D123 (= D160), A124 (≠ S161), K129 (= K166), N139 (= N176), T159 (= T196), L160 (= L197), E164 (≠ D201)

Sites not aligning to the query:

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

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
32% identity, 77% coverage: 91:394/394 of query aligns to 67:354/359 of Q5NFS1

query
sites
Q5NFS1

I

I

I

L

S

E

G
x
D

G
|
G

E
|
E

A
x
Q

A
x
Y

K
|
K

N

S

D

Q

R

Q

T

S

L

L

V

D

E

K

Q

I

I

L

Q

S

Q

T

L

L

I

L

E

E

T

N

A

H

G

-

L

F

C

T

R

R

H

N

S

S

Y

T

V

V

L

L

-

V

A

A

I

L

G

G

G
|
G

A
x
V

V
x
I

L
x
G

D
|
D

L

I

V

T

G

G

Y

F

A

A

T

I

A

Y

H

Q

R

R

G

G

I

I

R

D

L

F

I

I

R

Q

V

I

P

P

T
|
T

V

L

L

L

A

S

Q

Q

N

V

D

D

S

S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

I

N

N

A

H

F

Q

G

L

K

G

K

K

N

N

F

M

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

K

A

V

V

V

I

Y

N

T

D

S

S

I

A

E

F
|
F

L
x
Y

T
x
K

T
|
T

L

L

D

P

D

Q

R

R

D

E

W

Y

R

I

S

A

G

G

I

M

A

A

E

E

A

V

V

V

K

K

V

Y

A

A

L

F

I

I

K

S

D

-

A

K

N

D

F

F

F

Y

D

L

F

W

I

L

H

D

S

S

H

N

S

R

K

D

A

K

L

I

G

L

R

A

R

K

D

D

M

S

D

V

A

T

M

L

Q

I

Q

E

V

M

I

V

Y

K

R

R

C

S

A

C

Q

Q

L

I

H

K

L

A

E

Q

H

V

I

V

A

A

N

M

S

-

G

-

D

D

P

E

F

K

E

E

M

L

G

T

S

G

S

A

R

R

P

A

-

I

L

L

D

N

F

F

G

G

H

H

W

T

A

F

A

G

H

H

K

A

L

I

E

E

H

K

L

C

T

Q

N

N

Y

Y

R

R

-

G

L

L

R

K

H

H

G

G

E

E

A

A

V

V

A

G

I

V

G

G

I

M

A

A

L

Q

D

A

S

I

T

D

Y

F

S

S

Y

H

L

Y

A

L

G

G

L

L

L

I

D

S

C

Q

S

Q

E

Q

W

A

Q

K

R

D

I

F

L

N

N

D

T

F

L

I

S

V

A

S

L

F

G

G

F

I

T

S

L

I

Y

D

V

F

P

P

E

-

L

-

A

-

Q

N

K

D

L

I

S

C

Q

Q

Q

K

E

E

H

F

P

L

D

E

C

A

L

M

F

L

R

L

G

D

L

-

T

-

E

-

F

-

R

K

E

K

H

N

L

S

G

N

G

K

E

E

L

L

T

K

L

F

T

I

L

L

L

I

K

E

N

N

I

I

G

G

K

-

A

-

I

-

E

-

V

-

H

-

E

-

V

-

N

S

L

L

L

S

L

L

Y

Q

R

K

Q

Q

A

S

I

K

S

N

L

E

L

L

Q

E

E

Q

F

F

DGEQYK 70:75 (≠ GGEAAK 94:99) binding NAD(+)
GVIGD 105:109 (≠ GAVLD 129:133) binding NAD(+)
TT 129:130 (= TT 153:154) binding NAD(+)
K142 (= K166) binding NAD(+)
FYKT 169:172 (≠ FLTT 193:196) binding NAD(+)

Sites not aligning to the query:

42 binding NAD(+)

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
32% identity, 78% coverage: 81:388/394 of query aligns to 58:349/355 of 5eksA

query
sites
5eksA

E

E

V

S

L

L

A

G

I

K

A

T

A

V

E

A

P

T

M

C

I

I

I

L

S

P

G
x
D

G

G

E
|
E

A

K

A

Y

K
|
K

N

D

D

I

R

Q

T

H

L

L

V

N

E

L

Q

I

I

F

Q

D

Q

A

L

L

I

L

E

E

T

-

A

A

G

G

L

F

C

N

R

R

H

D

S

C

Y

T

V

V

L

L

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

M

V

A

G

G

Y

F

A

A

A

S

A

A

T

C

A

F

H

Q

R
|
R

G

G

I

V

R

Y

L

F

I

V

R

Q

V

V

P

P

T
|
T

V

L

L

L

A

S

Q

Q

N

V

D
|
D

S
|
S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

H

F

P

G

L

K

G

K

K

N

N

F

M

L

L

G

G

T

A

F

F

A

Q

P

Q

P

P

Y

Q

A

V

V

V

I

L

N

A

D

D

S

M

A

A

F

Q

L

L

T

N

T
|
T

L
|
L

D

P

D

E

R

R

D
x
E

W

L

R

S

S

A

G

G

I

L

A

A

E
|
E

A

V

V

I

K

K

V

Y

A

A

L

L

I

L

K

G

D

D

A

E

N

D

F

F

F

L

D

V

F

W

I

L

H

E

S

E

H

N

S

M

K

D

A

G

L

L

G

V

R

A

R

R

D

D

M

A

D

D

A

L

M

L

Q

A

Q

E

V

A

I

V

Y

Y

R

R

C

S

A

C

Q

A

L

H

H
x
K

L

A

E

R

H

I

I

V

A

A

N

N

S

D

G

E

D

K

P

E

F
x
R

E

A

M

L

G

-

S

-

R

-

P

-

L

L

D
x
N

F

L

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

I

E

E

H

S

L

Y

T

L

N

G

Y

Y

-

G

R

T

L

W

R

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

T

G

G

I

M

A

V

L

M

D

A

S

A

T

D

Y

L

S

S

Y

Q

L

R

A

L

G

G

L

W

L

I

D

S

C

N

S

E

E

D

W

V

Q

A

R

R

I

T

L

K

N

K

T

I

L

I

S

Q

A

R

L

A

G

N

F

L

T

P

L

I

Y

S

V

C

P

P

E

Q

L

I

A

-

Q

-

K

-

L

-

S

-

Q

-

E

-

H

-

P

P

D

L

C

D

L

D

F

F

R

L

G

G

L

Y

T

M

E

A

F

H

R

D

E

K

H

K

L

V

G

-

E

Q

L

L

T

R

L

L

T

V

L

L

K

K

N

Q

I

L

G

G

K

Q

A

A

I

V

E

I

V

T

H

K

E

D

V

F

N

D

L

V

L

E

L

L

Y

M

R

K

Q

Q

A

A

I

I

active site: R120 (= R144), K142 (= K166), E184 (= E208), K226 (≠ H250), R237 (≠ F261), N241 (≠ D270), H244 (= H273), H248 (= H277), H261 (= H289)
binding magnesium ion: E184 (= E208), H244 (= H273), H261 (= H289)
binding nicotinamide-adenine-dinucleotide: D71 (≠ G94), E73 (= E96), K76 (= K99), G104 (= G128), G105 (= G129), V106 (≠ A130), D109 (= D133), T129 (= T153), T130 (= T154), D136 (= D160), S137 (= S161), K142 (= K166), T172 (= T196), L173 (= L197), E177 (≠ D201)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 42, 45

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
31% identity, 81% coverage: 76:394/394 of query aligns to 54:349/354 of 5hvnA

query
sites
5hvnA

T

T

K

K

F

F

Y

L

G

A

E

A

V

L

L

V

A

D

-

D

I

L

A

D

A

V

E

R

P

T

M

C

I

I

I

L

S

E

G
x
D

G

G

E
|
E

A

Q

A

Y

K
|
K

N

S

D

Q

R

Q

T

S

L

L

V

D

E

K

Q

I

I

L

Q

S

Q

T

L

L

I

L

E

E

T

N

A

H

G

-

L

F

C

T

R

R

H

N

S

S

Y

T

V

V

L

L

-

V

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

I

V

T

G

G

Y

F

A

A

T

I

A

Y

H

Q

R
|
R

G

G

I

I

R

D

L

F

I

I

R

Q

V

I

P

P

T
|
T

V

L

L
|
L

A

S

Q

Q

N

V

D
|
D

S

S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

I

N

N

A

H

F

Q

G

L

K

G

K

K

N

N

F

M

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

K

A

V

V

V

I

Y

N

T

D

S

S

I

A

E

F
|
F

L

Y

T

K

T
|
T

L
|
L

D

P

D

Q

R

R

D
x
E

W

Y

R

I

S

A

G

G

I

M

A

A

E
|
E

A

V

V

V

K

K

V

Y

A

A

L

F

I

I

K

S

D

-

A

K

N

D

F

F

F

Y

D

L

F

W

I

L

H

D

S

S

H

N

S

R

K

D

A

K

L

I

G

L

R

A

R

K

D

D

M

S

D

V

A

T

M

L

Q

I

Q

E

V

M

I

V

Y

K

R

R

C

S

A

C

Q

Q

L

I

H
x
K

L

A

E

Q

H

V

I

V

A

A

N

-

S

-

G

-

D

-

P

-

F

M

E

D

M

T

G

G

S

A

S
x
R

R

A

P

I

L

L

D
x
N

F

F

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

I

E

E

H

K

L

C

T

Q

N

N

Y

Y

R

R

-

G

L

L

R

K

H
|
H

G

G

E

E

A

A

V

V

A

G

I

V

G

G

I

M

A

A

L

Q

D

A

S

I

T

D

Y

F

S

S

Y

H

L

Y

A

L

G

G

L

L

L

I

D

S

C

Q

S

Q

E

Q

W

A

Q

K

R

D

I

F

L

N

N

D

T

F

L

I

S

V

A

S

L

F

G

G

F

I

T

S

L

I

Y

D

V

F

P

P

-

N

E

D

L

I

A

C

Q

Q

K

K

L

-

S

-

Q

-

E

-

H

-

P

-

D

-

C

-

L

-

F

-

R

-

G

-

L

-

T

-

E

E

F

F

R

L

E

E

H

A

L

M

-

L

-

D

G

N

G

K

E

E

L

L

T

K

L

F

T

I

L

L

L

I

K

E

N

N

I

I

G

G

K

-

A

-

I

-

E

-

V

-

H

-

E

-

V

-

N

S

L

L

L

S

L

L

Y

Q

R

K

Q

Q

A

S

I

K

S

N

L

E

L

L

Q

E

E

Q

F

F

active site: R123 (= R144), K145 (= K166), E187 (= E208), K228 (≠ H250), R239 (≠ S266), N243 (≠ D270), H246 (= H273), H250 (= H277), H263 (= H289)
binding nicotinamide-adenine-dinucleotide: D73 (≠ G94), E75 (= E96), K78 (= K99), G107 (= G128), G108 (= G129), V109 (≠ A130), D112 (= D133), T132 (= T153), T133 (= T154), L135 (= L156), D139 (= D160), K145 (= K166), F172 (= F193), T175 (= T196), L176 (= L197), E180 (≠ D201)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 45, 51

P9WPX9 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
35% identity, 63% coverage: 92:338/394 of query aligns to 71:315/362 of P9WPX9

query
sites
P9WPX9

I

I

S

P

G
x
D

G
x
A

E
|
E

A
|
A

A
x
G

K
|
K

N

-

D

D

R

L

T

P

L

V

V

V

E

G

Q

F

I

I

Q

W

Q

E

L

V

I

L

E

G

T

R

A

I

G

G

L

I

C

G

R

R

H

K

S

D

Y

A

V

L

L

V

A

S

I

L

G

G

G
|
G

A
|
A

V
x
A

L
x
T

D
|
D

L

V

V

A

G

G

Y

F

A

A

T

T

A

W

H

L

R

R

G

G

I

V

R

S

L

I

I

V

R

H

V

L

P

P

T
|
T

V

L

L

L

A

G

Q

M

N

V

D

D

S

A

G

A

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

T

F

D

G

A

K

G

K

K

N

N

F

L

L

V

G

G

T

A

F

F

A

H

P

Q

P

P

Y

L

A

A

V

V

I

L

N

V

D

D

S

L

A

A

F
x
T

L
|
L

T
x
Q

T
|
T

L

L

D

P

D

R

R

D

D

E

W

M

R

I

S

C

G

G

I

M

A

A

E

E

A

V

V

V

K

K

V

A

A

G

L

F

I

I

K

A

D

D

A

P

N

V

F

I

F

L

D

D

F

L

I

I

H

E

S

A

H

D

S

P

K

Q

A

A

L

A

G

L

R

D

R

P

D

A

M

G

D

D

A

V

M

L

Q

P

Q

E

V

L

I

I

Y

R

R

R

C

A

A

I

Q

T

L

V

H

K

L

A

E

E

H

V

I

V

A

A

N

-

S

-

G

A

D

D

P

E

F

K

E

E

M

S

G

E

S

L

S

R

R

E

P

I

L

L

D

N

F

Y

G

G

H

H

W

T

A

L

A

G

H

H

K

A

L

I

E

E

H

R

L

R

T

E

N

R

Y

Y

R

R

L

W

R

R

H

H

G

G

E

A

A

A

V

V

A

S

I

V

G

G

I

L

A

V

L

F

D

A

S

A

T

E

Y

L

S

A

Y

R

L

L

A

A

G

G

L

R

L

L

D

D

C

D

S

A

E

T

W

A

Q

Q

R

R

I

H

L

R

N

T

T

I

L

L

S

S

A

S

L

L

G

G

F

L

T

P

L

V

-

S

Y

Y

V

D

P

P

E

D

L

A

A

L

Q

P

K

Q

L

L

DAEAGK 73:78 (≠ GGEAAK 94:99) binding NAD(+)
GAATD 107:111 (≠ GAVLD 129:133) binding NAD(+)
TT 131:132 (= TT 153:154) binding NAD(+)
K144 (= K166) binding NAD(+)
TLQT 171:174 (≠ FLTT 193:196) binding NAD(+)

Sites not aligning to the query:

45 binding NAD(+)

3qbeA Crystal structure of the 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis
35% identity, 63% coverage: 92:338/394 of query aligns to 66:306/352 of 3qbeA

query
sites
3qbeA

I

I

S

P

G

D

G

A

E

E

A

A

A

G

K

K

N

-

D

D

R

L

T

P

L

V

V

V

E

G

Q

F

I

I

Q

W

Q

E

L

V

I

L

E

G

T

R

A

I

G

G

L

I

C

G

R

R

H

K

S

D

Y

A

V

L

L

V

A

S

I

L

G

G

A

A

V

A

L

T

D

D

L

V

V

A

G

G

Y

F

A

A

T

T

A

W

H

L

R
|
R

G

G

I

V

R

S

L

I

I

V

R

H

V

L

P

P

T

T

V

L

L

L

A

G

Q

M

N

V

D

D

S

A

G

A

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

T

F

D

G

A

K

G

K

K

N

N

F

L

L

V

G

G

T

A

F

F

A

H

P

Q

P

P

Y

L

A

A

V

V

I

L

N

V

D

D

S

L

A

A

F

T

L

L

T

Q

T

T

L

L

D

P

D

R

R

D

D

E

W

M

R

I

S

C

G

G

I

M

A

A

E
|
E

A

V

V

V

K

K

V

A

A

G

L

F

I

I

K

A

D

D

A

P

N

V

F

I

F

L

D

D

F

L

I

I

H

E

S

A

H

D

S

P

K

Q

A

A

L

A

G

L

R

D

R

P

D

A

M

G

D

D

A

V

M

L

Q

P

Q

E

V

L

I

I

Y

R

R

R

C

A

A

I

Q

T

L

V

H
x
K

L

A

E

E

H

V

I

V

A

A

N

A

S

S

G

-

D

-

P

-

F

-

E

E

M

L

G

-

S

-

S
x
R

R

E

P

I

L

L

D
x
N

F

Y

G

G

H
|
H

W

T

A

L

A

G

H
|
H

K

A

L

I

E

E

H

R

L

R

T

E

N

R

Y

Y

R

R

L

W

R

R

H
|
H

G

G

E

A

A

A

V

V

A

S

I

V

G

G

I

L

A

V

L

F

D

A

S

A

T

E

Y

L

S

A

Y

R

L

L

A

A

G

G

L

R

L

L

D

D

C

D

S

A

E

T

W

A

Q

Q

R

R

I

H

L

R

N

T

T

I

L

L

S

S

A

S

L

L

G

G

F

L

T

P

L

V

-

S

Y

Y

V

D

P

P

E

D

L

A

A

L

Q

P

K

Q

L

L

active site: R117 (= R144), K139 (= K166), E181 (= E208), K223 (≠ H250), R233 (≠ S266), N237 (≠ D270), H240 (= H273), H244 (= H277), H256 (= H289)
binding zinc ion: E181 (= E208), H240 (= H273), H256 (= H289)

3qbdA 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis in complex with NAD
35% identity, 63% coverage: 92:338/394 of query aligns to 66:305/344 of 3qbdA

query
sites
3qbdA

I

I

S

P

G
x
D

G
x
A

E
|
E

A

A

A

G

K
|
K

N

-

D

D

R

L

T

P

L

V

V

V

E

G

Q

F

I

I

Q

W

Q

E

L

V

I

L

E

G

T

R

A

I

G

G

L

I

C

G

R

R

H

K

S

D

Y

A

V

L

L

V

A

S

I

L

G

G

G
|
G

A
|
A

V

A

L

T

D
|
D

L

V

V

A

G

G

Y

F

A

A

T

T

A

W

H

L

R
|
R

G

G

I

V

R

S

L

I

I

V

R

H

V

L

P

P

T
|
T

V

L

L
|
L

A

G

Q

M

N

V

D

D

S
x
A

G

A

V

V

G

G

V

G

K
|
K

N

T

G

G

I

I

N

N

A

T

F

D

G

A

K

G

K

K

N

N

F

L

L

V

G

G

T

A

F

F

A

H

P

Q

P

P

Y

L

A

A

V

V

I

L

N

V

D

D

S

L

A

A

F

T

L

L

T

Q

T
|
T

L
|
L

D

P

D

R

R

D

D

E

W

M

R

I

S

C

G

G

I

M

A

A

E
|
E

A

V

V

V

K

K

V

A

A

G

L

F

I

I

K

A

D

D

A

P

N

V

F

I

F

L

D

D

F

L

I

I

H

E

S

A

H

D

S

P

K

Q

A

A

L

A

G

L

R

D

R

P

D

A

M

G

D

D

A

V

M

L

Q

P

Q

E

V

L

I

I

Y

R

R

R

C

A

A

I

Q

T

L

V

H
x
K

L

A

E

E

H

V

I

V

A

A

N

A

S

E

G

-

D

-

P

-

F

-

E

-

M

-

G

-

S

L

S
x
R

R

E

P

I

L

L

D
x
N

F

Y

G

G

H
|
H

W

T

A

L

A

G

H
|
H

K

A

L

I

E

E

H

R

L

R

T

E

N

R

Y

Y

R

R

L

W

R

R

H
|
H

G

G

E

A

A

A

V

V

A

S

I

V

G

G

I

L

A

V

L

F

D

A

S

A

T

E

Y

L

S

A

Y

R

L

L

A

A

G

G

L

R

L

L

D

D

C

D

S

A

E

T

W

A

Q

Q

R

R

I

H

L

R

N

T

T

I

L

L

S

S

A

S

L

L

G

G

F

L

T

P

L

V

-

S

Y

Y

V

D

P

P

E

D

L

A

A

L

Q

P

K

Q

L

L

active site: R117 (= R144), K139 (= K166), E181 (= E208), K223 (≠ H250), R232 (≠ S266), N236 (≠ D270), H239 (= H273), H243 (= H277), H255 (= H289)
binding nicotinamide-adenine-dinucleotide: D68 (≠ G94), A69 (≠ G95), E70 (= E96), K73 (= K99), G101 (= G128), G102 (= G129), A103 (= A130), D106 (= D133), T126 (= T153), T127 (= T154), L129 (= L156), A134 (≠ S161), T169 (= T196), L170 (= L197)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 40

6c5cA Crystal structure of the 3-dehydroquinate synthase (dhqs) domain of aro1 from candida albicans sc5314 in complex with nadh (see paper)
30% identity, 73% coverage: 92:380/394 of query aligns to 79:376/385 of 6c5cA

query
sites
6c5cA

I

V

S

S

G

P

G

G

E
|
E

A

N

K
|
K

N

N

D

-

R

R

T

A

L

T

V

K

E

A

Q

A

I

V

Q

E

Q

D

L

F

I

L

E

L

T

Q

A

Q

G

G

L

C

C

T

R

R

H

D

S

T

Y

V

V

I

L

L

A

A

I

V

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

M

V

I

G

G

Y

F

A

V

A

A

T

T

A

F

H

M

R
|
R

G

G

I

V

R

R

L

V

I

V

R

Q

V

V

P

P

T
|
T

V

L

L

L

A

A

Q

M

N

V

D
|
D

S
|
S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

I

N

D

A

T

F

P

G

L

K

G

K

K

N

N

F

F

L

I

G

G

T

A

F

F

A

H

P

Q

P

P

Y

E

A

Y

V

V

I

F

N

C

D

D

S

V

A

S

F
|
F

L

L

T

E

T
|
T

L
|
L

D

P

D

A

R

R

D
x
Q

W

F

R

I

S

N

G

G

I

M

A

A

E
|
E

A

V

V

V

K

K

V

T

A

A

L

A

I

I

K

W

D

N

A

E

N

E

F

E

F

F

D

T

F

R

I

L

H

E

S

N

H

F

S

S

K

K

A

K

L

F

-

L

-

S

-

V

-

T

-

S

G

K

R

K

R

P

D

D

M

L

D

Q

A

S

M

I

Q

K

Q

A

V

E

I

L

Y

V

R

K

C

T

A

V

Q

L

L

E

H

S

L

V

E

R

H

V

I
x
K

A

A

N

G

S

V

G

V

D

S

P

S

F

D

E
|
E

M

A

G

G

S

L

S
x
R

R

N

P

L

L

L

D
x
N

F

F

G

G

H
|
H

W

T

A

I

A

G

H
|
H

K

A

L

I

E

E

H

A

L

V

T

L

N

T

Y

P

R

E

L

A

R

L

H
|
H

G

G

E

E

A

C

V

V

A

S

I

I

G

G

I

M

A

I

L

K

D

E

S

A

T

E

Y

L

S

S

Y

R

L

Y

A

L

G

G

L

I

L

L

D

P

C

P

S

V

E

A

W

V

Q

A

R

R

I

L

L

S

N

K

T

C

L

L

S

V

A

A

L

Y

G

G

F

L

T

P

L

V

Y

S

V

I

-

D

P

K

E

E

L

F

A

L

Q

K

K

K

L

V

S

G

Q

P

Q

K

E

R

H

H

-

Y

-

V

-

E

P

I

D

D

C

I

L

L

F

L

R

K

G

K

L

M

T

A

E

I

F

D

R

K

E

K

H

N

L

-

G

-

E

D

L

I

T

R

L

C

T

V

L

L

K

E

N

K

I

I

G

G

K

K

A

C

-

Y

-

Q

I

L

E

K

V

A

H

H

E

Q

V

V

N

S

active site: R130 (= R144), K152 (= K166), E194 (= E208), K246 (≠ I254), E254 (= E262), R258 (≠ S266), N262 (≠ D270), H265 (= H273), H269 (= H277), H281 (= H289)
binding nicotinamide-adenine-dinucleotide: E83 (= E96), K86 (= K99), G114 (= G128), G115 (= G129), V116 (≠ A130), D119 (= D133), T139 (= T153), T140 (= T154), D146 (= D160), S147 (= S161), F179 (= F193), T182 (= T196), L183 (= L197), Q187 (≠ D201)

Sites not aligning to the query:

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

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
32% identity, 78% coverage: 81:389/394 of query aligns to 59:359/363 of 6llaB

query
sites
6llaB

E

E

V

V

L

S

A

G

I

V

A

K

A

V

E

D

P

S

M

I

I

I

I

L

S

P

G
x
D

G

G

E
|
E

A

Q

A

Y

K
|
K

N

S

D

L

R

F

T

I

L

M

V

N

E

D

Q

V

I

F

Q

T

Q

A

L

L

I

L

E

E

T

K

A

H

G

H

L

-

C

N

R

R

H

D

S

T

Y

T

V

L

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

L

V

T

G

G

Y

F

A

A

T

S

A

Y

H

Q

R
|
R

G

G

I

V

R

R

L

F

I

I

R

Q

V

V

P

P

T
|
T

V

L

L
|
L

A

S

Q

Q

N

V

D
|
D

S

S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

V

N

N

A

H

F

P

G

L

K

G

K

K

N

N

F

M

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

A

A

S

V

V

I

V

N

I

D

D

S

L

A

D

F

C

L

L

T

K

T
|
T

L
|
L

D

P

D

K

R

R

D
x
E

W

L

R

S

S

S

G

G

I

L

A

A

E
|
E

A

V

V

I

K

K

V

Y

A

G

L

I

I

I

K

L

D

D

A

G

N

E

F

F

D

S

F

W

I

L

H

E

S

E

H

N

S

I

K

D

A

A

L

L

G

M

R

A

R

L

D

D

M

N

D

Q

A

A

M

M

Q

A

Q

Y

V

C

I

I

Y

R

R

R

C

C

A

C

Q

E

L

L

H
x
K

L

A

E

Q

H

V

I

V

A

A

N

-

S

-

G

A

D

D

P

E

F

K

E
|
E

M

T

G

S

S

G

S

L

R
|
R

P

A

-

L

L

L

D
x
N

F

L

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

I

E

E

H

A

L

E

T

M

N

G

Y

Y

R

G

L

V

R

W

-

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

I

M

A

V

L

M

D

A

S

A

T

K

Y

T

S

A

Y

E

L

L

A

I

G

G

L

Q

L

F

D

T

C

P

S

E

E

Q

W

T

Q

D

R

R

I

V

L

I

N

A

T

L

L

L

S

K

A

R

L

A

G

E

F

L

T

P

L

V

Y

T

V

G

P

P

E

A

L

K

A

M

Q

Q

K

-

L

-

S

-

Q

-

E

-

H

-

P

P

D

D

C

D

L

Y

F

L

R

P

G

H

L

M

T

M

E

R

F

D

R

K

E

K

H

V

L

M

G

G

E

K

L

L

T

H

L

L

T

I

L

L

L

P

K

T

N

T

I

I

G

G

K

H

A

S

I

E

E

M

V

R

H

S

E

D

V

V

N

D

L

A

L

S

L

T

Y

V

R

T

Q

A

A

A

I

I

S

S

active site: R121 (= R144), K143 (= K166), E185 (= E208), K227 (≠ H250), E237 (= E262), R242 (= R267), N246 (≠ D270), H249 (= H273), H253 (= H277), H266 (= H289)
binding magnesium ion: E185 (= E208), H249 (= H273), H266 (= H289)
binding nicotinamide-adenine-dinucleotide: D72 (≠ G94), E74 (= E96), K77 (= K99), G105 (= G128), G106 (= G129), V107 (≠ A130), D110 (= D133), T130 (= T153), T131 (= T154), L133 (= L156), D137 (= D160), K143 (= K166), T173 (= T196), L174 (= L197), E178 (≠ D201)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 46

6lk2A Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+, NAD and chlorogenic acid (see paper)
32% identity, 78% coverage: 81:389/394 of query aligns to 59:355/357 of 6lk2A

query
sites
6lk2A

E

E

V

V

L

S

A

G

I

V

A

K

A

V

E

D

P

S

M

I

I

I

I

L

S

P

G
x
D

G

G

E
|
E

A

Q

A

Y

K
|
K

N

S

D

L

R

F

T

I

L

M

V

N

E

D

Q

V

I

F

Q

T

Q

A

L

L

I

L

E

E

T

K

A

H

G

H

L

-

C

N

R

R

H

D

S

T

Y

T

V

L

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

L

V

T

G

G

Y

F

A

A

T

S

A

Y

H

Q

R
|
R

G

G

I

V

R

R

L

F

I

I

R

Q

V

V

P

P

T
|
T

V

L

L
|
L

A

S

Q

Q

N

V

D
|
D

S
|
S

G

S

V

V

G

G

V

G

K
|
K

N

T

G

A

I

V

N

N

A

H

F

P

G

L

K

G

K

K

N

N

F

M

L

I

G

G

T

A

F

F

A

Y

P

Q

P

P

Y

A

A

S

V

V

I

V

N

I

D

D

S

L

A

D

F
x
C

L

L

T

K

T
|
T

L
|
L

D
x
P

D

K

R

R

D
x
E

W

L

R

S

S

S

G

G

I

L

A

A

E
|
E

A

V

V

I

K

K

V

Y

A

G

L

I

I

I

K

L

D

D

A

G

N

E

F

F

D

S

F

W

I

L

H

E

S

E

H

N

S

I

K

D

A

A

L

L

G

M

R

A

R

L

D

D

M

N

D

Q

A

A

M

M

Q

A

Q

Y

V

C

I

I

Y

R

R

R

C

C

A

C

Q

E

L

L

H
x
K

L

A

E

Q

H

V

I

V

A

A

N

A

S

-

G

-

D

-

P

-

F

-

E

D

M

E

G

G

S

L

S
x
R

R

A

P

L

L

L

D
x
N

F

L

G

G

H
|
H

W
x
T

A

F

A

G

H
|
H

K

A

L

I

E

E

H

A

L

E

T

M

N

G

Y

Y

R

G

L

V

R

W

-

L

H
|
H

G

G

E

E

A

A

V

V

A

A

I

A

G

G

I

M

A

V

L

M

D

A

S

A

T

K

Y

T

S

A

Y

E

L

L

A

I

G

G

L

Q

L

F

D

T

C

P

S

E

E

Q

W

T

Q

D

R

R

I

V

L

I

N

A

T

L

L

L

S

K

A

R

L

A

G

E

F

L

T

P

L

V

Y

T

V

G

P

P

E

A

L

K

A

M

Q

Q

K

-

L

-

S

-

Q

-

E

-

H

-

P

P

D

D

C

D

L

Y

F

L

R

P

G

H

L

M

T

M

E

R

F

D

R

K

E

K

H

V

L

M

G

G

E

K

L

L

T

H

L

L

T

I

L

L

L

P

K

T

N

T

I

I

G

G

K

H

A

S

I

E

E

M

V

R

H

S

E

D

V

V

N

D

L

A

L

S

L

T

Y

V

R

T

Q

A

A

A

I

I

S

S

active site: R121 (= R144), K143 (= K166), E185 (= E208), K227 (≠ H250), R238 (≠ S266), N242 (≠ D270), H245 (= H273), H249 (= H277), H262 (= H289)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D160), E185 (= E208), K227 (≠ H250), R238 (≠ S266), N242 (≠ D270), H245 (= H273), T246 (≠ W274), H249 (= H277), H262 (= H289)
binding magnesium ion: E185 (= E208), H245 (= H273), H262 (= H289)
binding nicotinamide-adenine-dinucleotide: D72 (≠ G94), E74 (= E96), K77 (= K99), G105 (= G128), G106 (= G129), V107 (≠ A130), D110 (= D133), T130 (= T153), T131 (= T154), L133 (= L156), D137 (= D160), S138 (= S161), C170 (≠ F193), T173 (= T196), L174 (= L197), P175 (≠ D198), E178 (≠ D201)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 46

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
30% identity, 72% coverage: 92:375/394 of query aligns to 72:369/1555 of 6hqvA

query
sites
6hqvA

I

I

S

P

G

P

G

G

E
|
E

A

Y

A

S

K
|
K

N

S

D

R

R

E

T

T

L

K

V

A

E

E

Q

-

I

I

Q

E

Q

D

L

W

I

M

E

L

T

S

A

H

G

A

L

C

C

T

R

R

H

D

S

T

Y

V

V

I

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

G

D
|
D

L

M

V

I

G

G

Y

Y

A

V

A

A

T

T

A

F

H

M

R
|
R

G

G

I

V

R

R

L

F

I

V

R

Q

V

V

P

P

T
|
T

V

L

L
|
L

A

A

Q

M

N

V

D
|
D

S
|
S

G

S

V

I

G

G

V

G

K
|
K

N

T

G

A

I

I

N

D

A

T

F

P

G

M

K

G

K
|
K

N

N

F

L

L

I

G

G

T

A

F

F

A

W

P

Q

P

P

Y

R

A

R

V

I

I

Y

N

I

D

D

S

L

A

A

F

F

L

L

T

E

T
|
T

L
|
L

D
x
P

D

V

R

R

D
x
E

W

F

R

I

S

N

G

G

I

M

A

A

E
|
E

A

V

V

I

K

K

V

T

A

A

L

A

I

I

K

W

D

N

A

E

N

T

F

E

F

F

D

T

F

A

I

L

H

E

S

E

H

N

S

A

K

A

A

A

L

I

-

L

-

E

-

A

-

V

-

R

G

S

R

K

R

A

D

S

M

S

D

P

A

A

-

A

-

R

-

L

-

A

-

P

-

I

-

R

-

H

-

I

M

L

Q

K

Q

R

V

I

I

V

Y

L

R

G

C

S

A

A

Q

R

L

V

H
x
K

L

A

E

E

H

V

I

V

A

-

N

-

S

S

G

A

D

D

P

E

F

R

E
|
E

M

G

G

G

S

L

S
x
R

R

N

P

L

L

L

D
x
N

F

F

G

G

H
|
H

W

S

A

I

A

G

H
|
H

K

A

L

Y

E

E

H

A

L

I

T

L

N

A

Y

P

R

Q

L

V

R

L

H
|
H

G

G

E

E

A

C

V

V

A

A

I

I

G

G

I

M

A

V

L

K

D

E

S

A

T

E

Y

L

S

A

Y

R

L

Y

A

L

G

G

L

V

L

L

D

R

C

P

S

S

E

A

W

V

Q

A

R

R

I

L

L

T

N

K

T

L

L

I

S

A

A

S

-

Y

-

D

L

L

G

P

F

T

T

S

L

V

Y

H

V

D

P

K

E

R

L

I

A

A

Q

K

K

L

L

S

S

A

Q

G

Q

K

E

E

H

C

P

P

-

V

D

D

C

V

L

L

F

L

R

Q

G

K

L

M

T

A

E

V

F

D

R

K

E

K

H

N

L

E

G

G

G

R

E

K

L

K

T

K

L

I

T

V

L

L

K

S

N

A

I

I

G

G

K

K

A

T

I

Y

E

E

active site: R123 (= R144), K145 (= K166), E187 (= E208), K243 (≠ H250), E253 (= E262), R257 (≠ S266), N261 (≠ D270), H264 (= H273), H268 (= H277), H280 (= H289)
binding glutamic acid: D139 (= D160), K145 (= K166), E187 (= E208), K243 (≠ H250), R257 (≠ S266), H264 (= H273), H280 (= H289)
binding nicotinamide-adenine-dinucleotide: E76 (= E96), K79 (= K99), G107 (= G128), G108 (= G129), V109 (≠ A130), D112 (= D133), T132 (= T153), T133 (= T154), L135 (= L156), D139 (= D160), S140 (= S161), K145 (= K166), K154 (= K175), T175 (= T196), L176 (= L197), P177 (≠ D198), E180 (≠ D201), H280 (= H289)
binding zinc ion: E187 (= E208), H264 (= H273), H280 (= H289)

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 nicotinamide-adenine-dinucleotide: 42, 44, 45
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

Q3M6C3 Demethyl-4-deoxygadusol synthase; DDGS; EC 4.2.3.154 from Trichormus variabilis (strain ATCC 29413 / PCC 7937) (Anabaena variabilis) (see paper)
27% identity, 91% coverage: 22:380/394 of query aligns to 25:370/410 of Q3M6C3

query
sites
Q3M6C3

Y

Y

E

D

V

L

Y

V

F

Y

T

V

Q

D

N

G

L

I

F

F

E

E

L

I

K

Q

N

N

P

S

T

A

L

L

A

A

Q

D

V

V

I

Y

S

Q

A

G

D

F

E

-

T

-

K

-

P

-

K

G

K

R

V

C

V

L

A

A

V

I

I

V

D
|
D

A
|
A

G
x
N

I

V

L

S

K

R

Y

L

Q

Y

P

G

E

-

L

-

V

-

K

N

Q

Q

L

I

V

Q

A

A

Y

Y

T

F

K

Q

F

Y

Y

Y

G

G

E

-

V

-

L

I

A

E

I

L

A

R

A

L

E

F

P

P

M

I

I

T

I

I

S

T

G

-

E
|
E

A
x
P

A
x
D

K
|
K

N

T

D

I

R

Q

T

T

L

F

V

-

E

E

Q

R

I

V

Q

I

Q

D

L

V

I

F

E

A

T

D

A

F

G

K

L

L

C

V

R

R

H

K

S

E

Y

P

V

V

L

L

A

V

I

V

G

G

G
|
G

A
x
L

V
x
I

L
x
T

D
|
D

L

V

V

V

G

G

Y

F

A

A

A

C

A

S

T

T

A

Y

H

R

R

R

G

S

I

S

R

N

L

Y

I

I

R

R

V

I

P

P

T
|
T

V

L

L

I

A

G

Q

L

N

I

D

D

S

A

G

S

V

V

G

A

V

I

K
|
K

N

V

G

A

I

V

N

N

A

H

F

R

G

K

K

L

K
|
K

N

N

F

R

L

L

G

G

T

A

F

Y

A

H

P

A

P

S

Y

R

A

K

V

V

I

F

N

L

D

D

S

F

A

S

F
x
L

L
|
L

T
x
R

T
|
T

L

L

D

P

D

T

R

D

D

Q

W

V

R

R

S

N

G

G

I

M

A

A

E
|
E

A

L

V

V

K

K

V

I

A

A

L

V

I

V

K

A

D

H

A

Q

N

E

F

V

F

F

D

E

F

L

I

L

H

E

S

K

H

Y

S

G

K

E

A

E

L

L

G

L

R

R

R

T

-

H

-

F

-

G

D

N

M

I

D

D

A

A

-

T

-

P

-

E

M

I

Q

K

Q

E

V

I

I

A

Y

H

R

R

C

L

A

T

Q

Y

L

K

H

A

L

I

E

H

H

K

I

M

A

L

N

E

S

L

G
x
E

D

V

P

P

-

N

-

L

F

H

E

E

M

L

G

D

S

L

S

D

R

R

P

V

L

I

D
x
A

F

Y

G

G

H
|
H

W

T

A

W

A

S

H

P

K

T

L

L

E

E

H

L

L

A

T

P

N

R

Y

L

R

P

L

M

R

F

H
|
H

G

G

E

H

A

A

V

V

A

N

I

V

G

D

I

M

A

A

L

F

D

S

S

A

T

T

Y

I

S

A

Y

A

L

R

A

R

G

G

L

Y

L

I

D

T

C

I

S

A

E

E

W

R

Q

D

R

R

I

I

L

L

N

G

T

L

L

M

S

S

A

R

L

V

G

G

F

L

T

S

L

L

Y

D

V

H

P

P

E

M

L

L

A

-

Q

-

K

-

L

-

S

-

Q

-

E

-

H

D

P

I

D

D

C

I

L

L

F

W

R

R

G

G

L

T

T

E

E

S

F

I

R

T

E

L

H
x
T

L

R

G

D

G

G

E

L

L

L

T

R

L

A

T

A

L

M

L

P

K

K

N

P

I

I

G

G

K

D

A

C

I

V

E

F

V

V

H

N

E

D

V

L

N

T

DAN 56:58 (≠ DAG 58:60) binding NAD(+)
EPDK 87:90 (≠ EAAK 96:99) binding NAD(+)
GLITD 119:123 (≠ GAVLD 129:133) binding NAD(+)
TT 143:144 (= TT 153:154) binding NAD(+)
K156 (= K166) binding NAD(+)
K165 (= K175) binding NAD(+)
LLRT 183:186 (≠ FLTT 193:196) binding NAD(+)
E198 (= E208) binding Zn(2+)
E254 (≠ G258) mutation to L: Loss of activity.
A268 (≠ D270) mutation to D: Loss of activity.
H271 (= H273) binding Zn(2+)
H287 (= H289) binding Zn(2+)
T347 (≠ H357) mutation to H: No change in activity.

5tprA Desmethyl-4-deoxygadusol synthase from anabaena variabilis (ava_3858) with NAD+ and zn2+ bound (see paper)
27% identity, 91% coverage: 22:380/394 of query aligns to 23:368/400 of 5tprA

query
sites
5tprA

Y

Y

E

D

V

L

Y

V

F

Y

T

V

Q

D

N

G

L

I

F

F

E

E

L

I

K

Q

N

N

P

S

T

A

L

L

A

A

Q

D

V

V

I

Y

S

Q

A

G

D

F

E

-

T

-

K

-

P

-

K

G

K

R

V

C

V

L

A

A

V

I

I

V

D
|
D

A

A

G
x
N

I
x
V

L

S

K

R

Y

L

Q

Y

P

G

E

-

L

-

V

-

K

N

Q

Q

L

I

V

Q

A

A

Y

Y

T

F

K

Q

F

Y

Y

Y

G

G

E

-

V

-

L

I

A

E

I

L

A

R

A

L

E

F

P

P

M

I

I

T

I

I

S

T

G

-

E
|
E

A

P

A

D

K
|
K

N

T

D

I

R

Q

T

T

L

F

V

-

E

E

Q

R

I

V

Q

I

Q

D

L

V

I

F

E

A

T

D

A

F

G

K

L

L

C

V

R

R

H

K

S

E

Y

P

V

V

L

L

A

V

I

V

G

G

G
|
G

A
x
L

V

I

L

T

D
|
D

L

V

V

V

G

G

Y

F

A

A

A

C

A

S

T

T

A

Y

H

R

R
|
R

G

S

I

S

R

N

L

Y

I

I

R

R

V

I

P

P

T
|
T

V

L

L
x
I

A

G

Q

L

N

I

D
|
D

S
x
A

G

S

V

V

G

A

V

I

K
|
K

N

V

G

A

I

V

N

N

A

H

F

R

G

K

K

L

K
|
K

N

N

F

R

L

L

G

G

T

A

F

Y

A

H

P

A

P

S

Y

R

A

K

V

V

I

F

N

L

D

D

S

F

A

S

F

L

L

L

T

R

T
|
T

L
|
L

D

P

D

T

R

D

D
x
Q

W

V

R

R

S

N

G

G

I

M

A

A

E
|
E

A

L

V

V

K

K

V

I

A

A

L

V

I

V

K

A

D

H

A

Q

N

E

F

V

F

F

D

E

F

L

I

L

H

E

S

K

H

Y

S

G

K

E

A

E

L

L

G

L

R

R

R

T

-

H

-

F

-

G

D

N

M

I

D

D

A

A

-

T

-

P

-

E

M

I

Q

K

Q

E

V

I

I

A

Y

H

R

R

C

L

A

T

Q

Y

L

K

H

A

L

I

E

H

H

K

I
x
M

A

L

N

E

S

L

G

E

D

V

P

P

-

N

-

L

F

H

E
|
E

M

L

G

D

S

L

S
x
D

R

R

P

V

L

I

D
x
A

F

Y

G

G

H
|
H

W

T

A

W

A

S

H
x
P

K

T

L

L

E

E

H

L

L

A

T

P

N

R

Y

L

R

P

L

M

R

F

H
|
H

G

G

E

H

A

A

V

V

A

N

I

V

G

D

I

M

A

A

L

F

D

S

S

A

T

T

Y

I

S

A

Y

A

L

R

A

R

G

G

L

Y

L

I

D

T

C

I

S

A

E

E

W

R

Q

D

R

R

I

I

L

L

N

G

T

L

L

M

S

S

A

R

L

V

G

G

F

L

T

S

L

L

Y

D

V

H

P

P

E

M

L

L

A

-

Q

-

K

-

L

-

S

-

Q

-

E

-

H

D

P

I

D

D

C

I

L

L

F

W

R

R

G

G

L

T

T

E

E

S

F

I

R

T

E

L

H

T

L

R

G

D

G

G

E

L

L

L

T

R

L

A

T

A

L

M

L

P

K

K

N

P

I

I

G

G

K

D

A

C

I

V

E

F

V

V

H

N

E

D

V

L

N

T

active site: R132 (= R144), K154 (= K166), E196 (= E208), M248 (≠ I254), E258 (= E262), D262 (≠ S266), A266 (≠ D270), H269 (= H273), P273 (≠ H277), H285 (= H289)
binding nicotinamide-adenine-dinucleotide: D54 (= D58), N56 (≠ G60), V57 (≠ I61), E85 (= E96), K88 (= K99), G116 (= G128), G117 (= G129), L118 (≠ A130), D121 (= D133), T141 (= T153), T142 (= T154), I144 (≠ L156), D148 (= D160), A149 (≠ S161), K163 (= K175), T184 (= T196), L185 (= L197), Q189 (≠ D201)
binding zinc ion: E196 (= E208), H269 (= H273), H285 (= H289)

Query Sequence

>WP_012408009.1 NCBI__GCF_000020025.1:WP_012408009.1
MIVDIKQKSRLIHQRVSVSFNYEVYFTQNLFELKNPTLAQVISADEETKPKKVVAVIDAG
ILKYQPELVKQLVAYTKFYGEVLAIAAEPMIISGGEAAKNDRTLVEQIQQLIETAGLCRH
SYVLAIGGGAVLDLVGYAAATAHRGIRLIRVPTTVLAQNDSGVGVKNGINAFGKKNFLGT
FAPPYAVINDSAFLTTLDDRDWRSGIAEAVKVALIKDANFFDFIHSHSKALGRRDMDAMQ
QVIYRCAQLHLEHIANSGDPFEMGSSRPLDFGHWAAHKLEHLTNYRLRHGEAVAIGIALD
STYSYLAGLLDCSEWQRILNTLSALGFTLYVPELAQKLSQQEHPDCLFRGLTEFREHLGG
ELTLTLLKNIGKAIEVHEVNLLLYRQAISLLQEF

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