SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012411511.1 NCBI__GCF_000020025.1:WP_012411511.1 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)
31% identity, 95% coverage: 23:400/400 of query aligns to 35:407/414 of H2K887

query
sites
H2K887

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D70 (= D60) binding NAD(+)
ESAK 101:104 (≠ EAVK 98:101) binding NAD(+)
GVLTD 134:138 (≠ GAVLD 131:135) binding NAD(+)
TT 158:159 (= TT 155:156) binding NAD(+)
K171 (= K168) binding NAD(+)
K180 (= K177) binding NAD(+)
FLAT 198:201 (≠ FLTS 195:198) binding NAD(+)
E213 (= E210) binding Zn(2+)
H284 (= H275) binding Zn(2+)
H300 (= H291) binding Zn(2+)

4p53A Vala (2-epi-5-epi-valiolone synthase) from streptomyces hygroscopicus subsp. Jinggangensis 5008 with NAD+ and zn2+ bound (see paper)
35% identity, 69% coverage: 121:395/400 of query aligns to 92:358/360 of 4p53A

query
sites
4p53A

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active site: R117 (= R146), K139 (= K168), E181 (= E210), M225 (≠ H252), E235 (= E264), R239 (≠ S268), D243 (= D272), H246 (= H275), P250 (≠ H279), H262 (= H291)
binding 1,4-dihydronicotinamide adenine dinucleotide: G101 (= G130), G102 (= G131), V103 (≠ A132), D106 (= D135), T126 (= T155), T127 (= T156), I129 (≠ L158), D133 (= D162), A134 (≠ S163), K148 (= K177), T169 (≠ S198), L170 (= L199), H174 (≠ D203), H262 (= H291)
binding zinc ion: E181 (= E210), H246 (= H275), H262 (= H291)

Sites not aligning to the query:

binding 1,4-dihydronicotinamide adenine dinucleotide: 38, 40, 41, 44, 69, 72

Q9KNV2 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
33% identity, 68% coverage: 121:390/400 of query aligns to 94:355/361 of Q9KNV2

query
sites
Q9KNV2

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GVIGD 104:108 (≠ GAVLD 131:135) binding NAD(+)
TT 128:129 (= TT 155:156) binding NAD(+)
K141 (= K168) binding NAD(+)
KN 150:151 (= KN 177:178) binding NAD(+)
CLTT 168:171 (≠ FLTS 195:198) binding NAD(+)

Sites not aligning to the query:

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

3zokA Structure of 3-dehydroquinate synthase from actinidia chinensis in complex with NAD (see paper)
38% identity, 57% coverage: 87:315/400 of query aligns to 64:290/365 of 3zokA

query
sites
3zokA

L

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active site: R122 (= R146), K144 (= K168), E186 (= E210), K228 (≠ H252), E238 (= E264), R242 (≠ S268), N246 (≠ D272), H249 (= H275), H253 (= H279), H266 (= H291)
binding glycine: K144 (= K168), K228 (≠ H252), R242 (≠ S268)
binding nicotinamide-adenine-dinucleotide: D73 (≠ G96), E75 (= E98), K78 (= K101), G106 (= G130), G107 (= G131), V108 (≠ A132), D111 (= D135), T131 (= T155), T132 (= T156), M134 (≠ L158), D138 (= D162), S139 (= S163), K144 (= K168), K153 (= K177), T174 (≠ S198), L175 (= L199), E179 (≠ D203), H266 (= H291)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 44, 45

3okfA 2.5 angstrom resolution crystal structure of 3-dehydroquinate synthase (arob) from vibrio cholerae
32% identity, 68% coverage: 121:390/400 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

M

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

L

I

R

Q

V

I

P

P

T
|
T

V

L

L
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L

G

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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

M

Y

P

Q

P

P

Y

K

A

A

V

V

L

V

N

I

D

D

F

T

D

D

F

C

L

L

T

T

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x
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

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Y

A

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L

I

I

I

K

Y

D

D

A

S

D

A

F

F

D

D

F

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I

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A

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A

M

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E

K

A

L

L

A

Y

N

A

R

L

D

D

M

E

D

Q

I

A

M

L

E

T

R

Y

L

A

I

I

Y

A

R

R

C

C

S

C

Q

Q

L

I

H
x
K

L

A

E

E

H

V

I

V

A

A

G

Q

G

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

S

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

T

A

T

K

Y

T

S

A

Y

Q

L

L

T

Q

G

G

Q

L

L

I

L

D

K

A

S

S

E

Q

W

F

Q

E

S

R

V

I

L

L

Y

A

T

I

L

L

S

K

K

K

L

A

G

H

F

L

T

P

L

V

Y

R

V

T

P

P

A

E

L

N

T

M

E

T

Q

F

L

A

D

D

R

F

L

M

D

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

N

E

L

L

T

R

I

L

T

V

L

L

L

P

E

T

G

S

I

I

G

G

Q

T

G

S

I

A

E

V

V

V

H

K

Q

G

V

V

D

P

L

E

S

A

L

V

Y

I

R

A

D

Q

A

A

I

I

active site: R120 (= R146), K142 (= K168), E184 (= E210), K226 (≠ H252), R238 (≠ S268), N242 (≠ D272), H245 (= H275), H249 (= H279), H262 (= H291)
binding nicotinamide-adenine-dinucleotide: G104 (= G130), G105 (= G131), V106 (≠ A132), D109 (= D135), T129 (= T155), T130 (= T156), L132 (= L158), D136 (= D162), T172 (≠ S198), L173 (= L199), E177 (≠ D203)

Sites not aligning to the query:

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

5eksA Structure of 3-dehydroquinate synthase from acinetobacter baumannii in complex with NAD
31% identity, 80% coverage: 76:394/400 of query aligns to 48:353/355 of 5eksA

query
sites
5eksA

V

L

Y

Y

A

L

Q

S

Y

H

Y

Y

E

Q

N

E

V

A

L

L

T

E

L

S

S

L

G

G

E

K

P

T

I

V

-

A

-

T

-

C

V

I

V

L

L

P

G
x
D

G

G

E
|
E

A

K

V

Y

K
|
K

N

D

H

-

S

I

R

Q

F

H

I

L

E

N

Q

L

I

I

H

F

Q

D

R

A

I

L

N

L

A

E

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

M

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

L

V

R

Q

V

V

P

P

T
|
T

V

L

L

L

G

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

M

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P

Q

P

P

Y

Q

A

V

V

V

L

L

N

A

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D

F

M

D

A

F

Q

L

L

T

N

S
x
T

L
|
L

D

P

D

E

R

R

D
x
E

W

L

R

S

S

A

G

G

I

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A

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E
|
E

A

V

V

I

K

K

V

Y

A

A

L

L

I

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G

D

D

A

E

D

D

F

F

F

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D

V

F

W

I

L

M

E

T

E

N

N

A

M

D

D

K

G

L

L

A

V

N

A

R

R

D

D

M

A

D

D

I

L

M

L

E

A

R

E

L

A

I

V

Y

Y

R

R

C

-

S

S

Q

C

L

A

H

H

L
x
K

E

A

H

R

I

I

A

V

G

A

G

N

G

D

D

E

P

K

F

-

E

-

M

-

G

-

S

E

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

H

S

L

Y

T

L

N

G

Y

Y

-

G

S

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

T

A

T

D

Y

L

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S

Y

Q

L

R

T

L

G

G

Q

W

L

I

L

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K

N

S

E

E

D

W

V

Q

A

S

R

V

T

L

K

Y

K

T

I

L

I

S

Q

K

R

L

A

G

N

F

L

T

P

L

I

Y

S

V

C

P

P

A

Q

L

I

T

P

E

-

Q

-

L

-

D

-

R

-

L

L

D

D

H

D

P

-

D

-

C

-

L

-

F

F

R

L

G

G

L

Y

T

M

E

A

F

H

R

D

E

K

H

K

L

V

G

-

N

Q

L

L

T

R

I

L

T

V

L

L

E

K

G

Q

I

L

G

G

Q

Q

G

A

I

V

E

I

V

T

H

K

Q

D

V

F

D

D

L

V

S

E

L

L

Y

M

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K

D

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A

A

I

I

L

L

M

A

L

N

Q

Q

active site: R120 (= R146), K142 (= K168), E184 (= E210), K226 (≠ L253), R237 (≠ S268), N241 (≠ D272), H244 (= H275), H248 (= H279), H261 (= H291)
binding magnesium ion: E184 (= E210), H244 (= H275), H261 (= H291)
binding nicotinamide-adenine-dinucleotide: D71 (≠ G96), E73 (= E98), K76 (= K101), G104 (= G130), G105 (= G131), V106 (≠ A132), D109 (= D135), T129 (= T155), T130 (= T156), D136 (= D162), S137 (= S163), K142 (= K168), T172 (≠ S198), L173 (= L199), E177 (≠ D203)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 42, 45

U3KRF2 3-dehydroquinate synthase, chloroplastic; EC 4.2.3.4 from Actinidia chinensis var. chinensis (Chinese soft-hair kiwi) (see paper)
38% identity, 57% coverage: 87:315/400 of query aligns to 144:370/445 of U3KRF2

query
sites
U3KRF2

L

V

S

S

G

V

E

E

P

S

I

V

V

I

V

L

L

P

G
x
D

G
|
G

E
|
E

A

K

V

Y

K
|
K

N

N

H

M

S

D

R

T

F

L

I

M

E

K

Q

V

I

F

H

D

Q

K

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A

I

I

N

E

A

S

A

R

G

-

L

L

C

D

R

R

H

R

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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

M

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

L

I

R

Q

V

I

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P

T
|
T

V

V

L

M

G

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

M

Y

P

Q

P

P

Y

Q

A

C

V

V

L

L

N

I

D

D

F

T

D

D

F
x
T

L
|
L

T
x
N

S
x
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

D

N

F

F

D

E

F

W

I

Q

M

E

T

K

N

N

A

M

D

P

K

A

L

L

A

M

N

A

R

R

D

D

M

P

D

S

I

A

M

L

E

A

R

Y

L

A

I

I

Y

K

R

R

C

S

S

C

Q

E

L

N

H
x
K

L

A

E

E

H

V

I

V

A

S

G

-

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

S

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

T

V

T

D

Y

M

S

S

Y

Y

L

R

T

L

G

G

Q

W

L

I

L

D

K

E

S

S

DGE 153:155 (≠ GGE 96:98) binding NAD(+)
K158 (= K101) binding NAD(+)
GGVIGD 186:191 (≠ GGAVLD 130:135) binding NAD(+)
TT 211:212 (= TT 155:156) binding NAD(+)
K224 (= K168) binding NAD(+)
K233 (= K177) binding NAD(+)
TLNT 251:254 (≠ FLTS 195:198) binding NAD(+)
K308 (≠ H252) 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)
33% identity, 65% coverage: 82:339/400 of query aligns to 47:296/343 of P56081

query
sites
P56081

E

E

N

R

V

L

L

K

T

A

L

L

S

E

G

V

E

R

P

V

I

C

V

V

V

I

L

E

G
x
S

G
|
G

E
|
E

A
x
K

V
x
Y

K
|
K

N

N

-

F

H

H

S

S

R

-

F

-

I

L

E

E

Q

R

I

I

H

L

Q

N

R

N

I

A

N

F

A

E

A

M

G

Q

L

L

C

N

R

R

H

H

S

S

Y

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M

L

I

A

A

I

L

G

G

G
|
G

A
x
V

V

I

L

S

D

D

M

M

V

V

G

G

Y

F

A

A

A

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T

I

A

Y

H

F

R

R

G

G

I

I

R

D

L

F

L

I

R

N

V

I

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T

V

L

L

L

G

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

M

H

P

Q

P

P

Y

K

A

A

V

V

L

Y

N

M

D

D

F

L

D

A

F
|
F

L
|
L

T
x
K

S
x
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

D

N

F

L

F

-

D

-

F

-

I

-

M

-

T

-

N

-

A

V

D

E

K

R

L

L

A

E

N

T

R

K

D

D

M

L

-

K

D

D

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C

M

L

E

E

R

E

L

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I

I

Y

F

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C

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S

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N

L

I

H

K

L

A

E

Q

H

V

I

V

A

V

G

-

G

Q

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

S

E

-

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

T

N

T

D

Y

L

S

A

Y

L

L

S

T

L

G

G

Q

M

L

L

L

T

K

L

S

K

E

E

W

Y

Q

E

S

R

V

I

L

E

Y

N

T

L

L

L

S

K

K

K

L

F

G

D

F

L

T

I

L

F

Y

H

V

Y

P

K

A

I

L

L

T

D

E

L

Q

Q

SGEKYK 61:66 (≠ GGEAVK 96:101) binding NAD(+)
GV 95:96 (≠ GA 131:132) binding NAD(+)
TT 119:120 (= TT 155:156) binding NAD(+)
N142 (= N178) binding NAD(+)
FLKT 159:162 (≠ FLTS 195:198) binding NAD(+)

6llaB Crystal structure of providencia alcalifaciens 3-dehydroquinate synthase (dhqs) in complex with mg2+ and NAD (see paper)
31% identity, 79% coverage: 76:390/400 of query aligns to 49:358/363 of 6llaB

query
sites
6llaB

V

L

Y

Y

A

L

Q

H

Y

K

Y

I

E

Q

N

T

V

V

L

L

T

E

L

V

S

S

G

G

-

V

-

K

-

V

E

D

P

S

I

I

V

I

V

L

L

P

G
x
D

G

G

E
|
E

A

Q

V

Y

K
|
K

N

S

-

L

-

F

-

I

-

M

-

N

-

D

-

V

H

F

S

T

R

A

F

L

I

L

E

E

Q

K

I

H

H

H

Q

N

R

R

I

-

N

-

A

-

G

-

L

-

C

-

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

M

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

L

I

R

Q

V

V

P

P

T
|
T

V

L

L
|
L

G

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

M

Y

P

Q

P

P

Y

A

A

S

V

V

L

V

N

I

D

D

F

L

D

D

F

C

L

L

T

K

S
x
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

D

E

F

F

D

S

F

W

I

L

M

E

T

E

N

N

A

I

D

D

K

A

L

L

A

M

N

A

R

L

D

D

M

N

D

Q

I

A

M

M

E

A

R

Y

L

C

I

I

Y

R

R

R

C

C

S

C

Q

E

L

L

H
x
K

L

A

E

Q

H

V

I

V

A

A

G

-

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

S

G

L

V

-

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

T

A

T

K

Y

T

S

A

Y

E

L

L

T

I

G

G

Q

Q

L

F

L

T

K

P

S

E

E

Q

W

T

Q

D

S

R

V

V

L

I

Y

A

T

L

L

L

S

K

K

R

L

A

G

E

F

L

T

P

L

V

Y

T

V

G

P

P

A

A

L

K

T

M

E

Q

Q

P

L

D

D

D

R

Y

L

L

D

P

H

H

P

-

D

-

C

-

L

-

F

-

R

-

G

-

L

M

T

M

E

R

F

D

R

K

E

K

H

V

L

M

G

G

N

K

L

L

T

H

I

L

T

I

L

L

L

P

E

T

G

T

I

I

G

G

Q

H

G

S

I

E

E

M

V

R

H

S

Q

D

V

V

D

D

L

A

S

S

L

T

Y

V

R

T

D

A

A

A

I

I

active site: R121 (= R146), K143 (= K168), E185 (= E210), K227 (≠ H252), E237 (= E264), R242 (= R269), N246 (≠ D272), H249 (= H275), H253 (= H279), H266 (= H291)
binding magnesium ion: E185 (= E210), H249 (= H275), H266 (= H291)
binding nicotinamide-adenine-dinucleotide: D72 (≠ G96), E74 (= E98), K77 (= K101), G105 (= G130), G106 (= G131), V107 (≠ A132), D110 (= D135), T130 (= T155), T131 (= T156), L133 (= L158), D137 (= D162), K143 (= K168), T173 (≠ S198), L174 (= L199), E178 (≠ D203)

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)
31% identity, 79% coverage: 76:390/400 of query aligns to 49:354/357 of 6lk2A

query
sites
6lk2A

V

L

Y

Y

A

L

Q

H

Y

K

Y

I

E

Q

N

T

V

V

L

L

T

E

L

V

S

S

G

G

-

V

-

K

-

V

E

D

P

S

I

I

V

I

V

L

L

P

G
x
D

G

G

E
|
E

A

Q

V

Y

K
|
K

N

S

-

L

-

F

-

I

-

M

-

N

-

D

-

V

H

F

S

T

R

A

F

L

I

L

E

E

Q

K

I

H

H

H

Q

N

R

R

I

-

N

-

A

-

G

-

L

-

C

-

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

M

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

L

I

R

Q

V

V

P

P

T
|
T

V

L

L
|
L

G

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

M

Y

P

Q

P

P

Y

A

A

S

V

V

L

V

N

I

D

D

F

L

D

D

F
x
C

L

L

T

K

S
x
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

D

E

F

F

D

S

F

W

I

L

M

E

T

E

N

N

A

I

D

D

K

A

L

L

A

M

N

A

R

L

D

D

M

N

D

Q

I

A

M

M

E

A

R

Y

L

C

I

I

Y

R

R

R

C

C

S

C

Q

E

L

L

H
x
K

L

A

E

Q

H

V

I

V

A

A

G

A

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

S

G

L

V

-

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

T

A

T

K

Y

T

S

A

Y

E

L

L

T

I

G

G

Q

Q

L

F

L

T

K

P

S

E

E

Q

W

T

Q

D

S

R

V

V

L

I

Y

A

T

L

L

L

S

K

K

R

L

A

G

E

F

L

T

P

L

V

Y

T

V

G

P

P

A

A

L

K

T

M

E

Q

Q

P

L

D

D

D

R

Y

L

L

D

P

H

H

P

-

D

-

C

-

L

-

F

-

R

-

G

-

L

M

T

M

E

R

F

D

R

K

E

K

H

V

L

M

G

G

N

K

L

L

T

H

I

L

T

I

L

L

L

P

E

T

G

T

I

I

G

G

Q

H

G

S

I

E

E

M

V

R

H

S

Q

D

V

V

D

D

L

A

S

S

L

T

Y

V

R

T

D

A

A

A

I

I

active site: R121 (= R146), K143 (= K168), E185 (= E210), K227 (≠ H252), R238 (≠ S268), N242 (≠ D272), H245 (= H275), H249 (= H279), H262 (= H291)
binding (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid: D137 (= D162), E185 (= E210), K227 (≠ H252), R238 (≠ S268), N242 (≠ D272), H245 (= H275), T246 (≠ W276), H249 (= H279), H262 (= H291)
binding magnesium ion: E185 (= E210), H245 (= H275), H262 (= H291)
binding nicotinamide-adenine-dinucleotide: D72 (≠ G96), E74 (= E98), K77 (= K101), G105 (= G130), G106 (= G131), V107 (≠ A132), D110 (= D135), T130 (= T155), T131 (= T156), L133 (= L158), D137 (= D162), S138 (= S163), C170 (≠ F195), T173 (≠ S198), L174 (= L199), P175 (≠ D200), E178 (≠ D203)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 46

3clhA Crystal structure of 3-dehydroquinate synthase (dhqs)from helicobacter pylori (see paper)
33% identity, 62% coverage: 82:327/400 of query aligns to 44:272/308 of 3clhA

query
sites
3clhA

E

E

N

R

V

L

L

K

T

A

L

L

S

E

G

V

E

R

P

V

I

C

V

V

V

I

L

E

G
x
S

G

G

E
|
E

A

K

V

Y

K
|
K

N

N

-

F

H

H

S

S

R

-

F

-

I

L

E

E

Q

R

I

I

H

L

Q

N

R

N

I

A

N

F

A

E

A

M

G

Q

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

M

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

L

I

R

N

V

I

P

P

T
|
T

V

L

L
|
L

G

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

M

H

P

Q

P

P

Y

K

A

A

V

V

L

Y

N

M

D

D

F

L

D

A

F

F

L

L

T

K

S
x
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

D

N

F

L

F

-

D

-

F

-

I

-

M

-

T

-

N

-

A

V

D

E

K

R

L

L

A

E

N

T

R

K

D

D

M

L

-

K

D

D

I

C

M

L

E

E

R

E

L

V

I

I

Y

F

R

Q

C

S

S

V

Q

N

L

I

H
x
K

L

A

E

Q

H

V

I

V

A
x
R

G

A

G

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

S

E

-

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

T

N

T

D

Y

L

S

A

Y

L

L

S

T

L

G

G

Q

M

L

L

L

T

K

L

S

K

E

E

W

Y

Q

E

S

R

V

I

L

E

Y

N

T

L

L

L

S

K

K

K

L

F

active site: R107 (= R146), K129 (= K168), E171 (= E210), K207 (≠ H252), R212 (≠ A257), N216 (≠ D272), H219 (= H275), H223 (= H279), H236 (= H291)
binding nicotinamide-adenine-dinucleotide: S58 (≠ G96), E60 (= E98), K63 (= K101), G91 (= G130), G92 (= G131), V93 (≠ A132), D96 (= D135), T116 (= T155), T117 (= T156), L119 (= L158), D123 (= D162), A124 (≠ S163), K129 (= K168), N139 (= N178), T159 (≠ S198), L160 (= L199), E164 (≠ D203)

Sites not aligning to the query:

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

P9WPX9 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
35% identity, 59% coverage: 106:340/400 of query aligns to 85:315/362 of P9WPX9

query
sites
P9WPX9

F

F

I

I

E

W

Q

E

I

V

H

L

Q

G

R

R

I

I

N

-

A

-

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

M

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

L

V

R

H

V

L

P

P

T
|
T

V

L

L

L

G

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

M

H

P

Q

P

P

Y

L

A

A

V

V

L

L

N

V

D

D

F

L

D

A

F
x
T

L
|
L

T
x
Q

S
x
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

D

V

F

I

F

L

D

D

F

L

I

I

M

E

T

A

N

D

A

P

D

Q

K

A

L

A

A

L

N

D

R

P

D

A

M

G

D

D

I

V

M

L

E

P

R

E

L

L

I

I

Y

R

R

R

C

A

S

I

Q

T

L

V

H

K

L

A

E

E

H

V

I

V

A

A

G

-

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

S

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

T

A

T

E

Y

L

S

A

Y

R

L

L

T

A

G

G

Q

R

L

L

L

D

K

D

S

A

E

T

W

A

Q

Q

S

R

V

H

L

R

Y

T

T

I

L

L

S

S

K

S

L

L

G

G

F

L

T

P

L

V

-

S

Y

Y

V

D

P

P

A

D

L

A

T

L

E

P

Q

Q

L

L

GAATD 107:111 (≠ GAVLD 131:135) binding NAD(+)
TT 131:132 (= TT 155:156) binding NAD(+)
K144 (= K168) binding NAD(+)
TLQT 171:174 (≠ FLTS 195:198) binding NAD(+)

Sites not aligning to the query:

45 binding NAD(+)
73:78 binding NAD(+)

Q5NFS1 3-dehydroquinate synthase; DHQS; EC 4.2.3.4 from Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
35% identity, 54% coverage: 119:334/400 of query aligns to 92:307/359 of Q5NFS1

query
sites
Q5NFS1

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

M

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

L

I

R

Q

V

I

P

P

T
|
T

V

L

L

L

G

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

M

Y

P

Q

P

P

Y

K

A

V

V

V

L

Y

N

T

D

S

F

I

D

E

F
|
F

L
x
Y

T
x
K

S
x
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

-

D

S

A

K

D

D

F

F

F

Y

D

L

F

W

I

L

M

D

T

S

N

N

A

R

D

D

K

K

L

I

A

L

N

A

R

K

D

D

M

S

D

V

I

T

M

L

E

I

R

E

L

M

I

V

Y

K

R

R

C

S

S

C

Q

Q

L

I

H

K

L

A

E

Q

H

V

I

V

A

A

G

-

G

M

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

S

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

T

I

T

D

Y

F

S

S

Y

H

L

Y

T

L

G

G

Q

L

L

I

L

S

K

Q

S

Q

E

Q

W

A

Q

K

S

D

V

F

L

N

Y

D

T

F

L

I

S

V

K

S

L

F

G

G

F

I

T

S

L

I

Y

D

V

F

P

P

GVIGD 105:109 (≠ GAVLD 131:135) binding NAD(+)
TT 129:130 (= TT 155:156) binding NAD(+)
K142 (= K168) binding NAD(+)
FYKT 169:172 (≠ FLTS 195:198) binding NAD(+)

Sites not aligning to the query:

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

5hvnA 3.0 angstrom crystal structure of 3-dehydroquinate synthase (arob) from francisella tularensis in complex with NAD.
34% identity, 54% coverage: 119:334/400 of query aligns to 95:306/354 of 5hvnA

query
sites
5hvnA

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

M

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

L

I

R

Q

V

I

P

P

T
|
T

V

L

L
|
L

G

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

M

Y

P

Q

P

P

Y

K

A

V

V

V

L

Y

N

T

D

S

F

I

D

E

F
|
F

L

Y

T

K

S
x
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

D

D

F

F

F

Y

D

L

F

W

I

L

M

D

T

S

N

N

A

R

D

D

K

K

L

I

A

L

N

A

R

K

D

D

M

S

D

V

I

T

M

L

E

I

R

E

L

M

I

V

Y

K

R

R

C

S

S

C

Q

Q

L

I

H
x
K

L

A

E

Q

H

V

I

V

A

A

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

S

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

T

I

T

D

Y

F

S

S

Y

H

L

Y

T

L

G

G

Q

L

L

I

L

S

K

Q

S

Q

E

Q

W

A

Q

K

S

D

V

F

L

N

Y

D

T

F

L

I

S

V

K

S

L

F

G

G

F

I

T

S

L

I

Y

D

V

F

P

P

active site: R123 (= R146), K145 (= K168), E187 (= E210), K228 (≠ H252), R239 (≠ S268), N243 (≠ D272), H246 (= H275), H250 (= H279), H263 (= H291)
binding nicotinamide-adenine-dinucleotide: G107 (= G130), G108 (= G131), V109 (≠ A132), D112 (= D135), T132 (= T155), T133 (= T156), L135 (= L158), D139 (= D162), K145 (= K168), F172 (= F195), T175 (≠ S198), L176 (= L199), E180 (≠ D203)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 45, 51, 73, 75, 78

3qbdA 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis in complex with NAD
34% identity, 59% coverage: 106:340/400 of query aligns to 80:305/344 of 3qbdA

query
sites
3qbdA

F

F

I

I

E

W

Q

E

I

V

H

L

Q

G

R

R

I

I

N

-

A

-

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

M

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

L

V

R

H

V

L

P

P

T
|
T

V

L

L
|
L

G

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

M

H

P

Q

P

P

Y

L

A

A

V

V

L

L

N

V

D

D

F

L

D

A

F

T

L

L

T

Q

S
x
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

D

V

F

I

F

L

D

D

F

L

I

I

M

E

T

A

N

D

A

P

D

Q

K

A

L

A

A

L

N

D

R

P

D

A

M

G

D

D

I

V

M

L

E

P

R

E

L

L

I

I

Y

R

R

R

C

A

S

I

Q

T

L

V

H
x
K

L

A

E

E

H

V

I

V

A

A

G

A

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

S

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

T

A

T

E

Y

L

S

A

Y

R

L

L

T

A

G

G

Q

R

L

L

L

D

K

D

S

A

E

T

W

A

Q

Q

S

R

V

H

L

R

Y

T

T

I

L

L

S

S

K

S

L

L

G

G

F

L

T

P

L

V

-

S

Y

Y

V

D

P

P

A

D

L

A

T

L

E

P

Q

Q

L

L

active site: R117 (= R146), K139 (= K168), E181 (= E210), K223 (≠ H252), R232 (≠ S268), N236 (≠ D272), H239 (= H275), H243 (= H279), H255 (= H291)
binding nicotinamide-adenine-dinucleotide: G101 (= G130), G102 (= G131), A103 (= A132), D106 (= D135), T126 (= T155), T127 (= T156), L129 (= L158), A134 (≠ S163), T169 (≠ S198), L170 (= L199)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 40, 68, 69, 70, 73

3qbeA Crystal structure of the 3-dehydroquinate synthase (arob) from mycobacterium tuberculosis
34% identity, 59% coverage: 106:340/400 of query aligns to 80:306/352 of 3qbeA

query
sites
3qbeA

F

F

I

I

E

W

Q

E

I

V

H

L

Q

G

R

R

I

I

N

-

A

-

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

M

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

L

V

R

H

V

L

P

P

T

T

V

L

L

L

G

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

M

H

P

Q

P

P

Y

L

A

A

V

V

L

L

N

V

D

D

F

L

D

A

F

T

L

L

T

Q

S

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

D

V

F

I

F

L

D

D

F

L

I

I

M

E

T

A

N

D

A

P

D

Q

K

A

L

A

A

L

N

D

R

P

D

A

M

G

D

D

I

V

M

L

E

P

R

E

L

L

I

I

Y

R

R

R

C

A

S

I

Q

T

L

V

H
x
K

L

A

E

E

H

V

I

V

A

A

G

A

G

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

S

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

T

A

T

E

Y

L

S

A

Y

R

L

L

T

A

G

G

Q

R

L

L

L

D

K

D

S

A

E

T

W

A

Q

Q

S

R

V

H

L

R

Y

T

T

I

L

L

S

S

K

S

L

L

G

G

F

L

T

P

L

V

-

S

Y

Y

V

D

P

P

A

D

L

A

T

L

E

P

Q

Q

L

L

active site: R117 (= R146), K139 (= K168), E181 (= E210), K223 (≠ H252), R233 (≠ S268), N237 (≠ D272), H240 (= H275), H244 (= H279), H256 (= H291)
binding zinc ion: E181 (= E210), H240 (= H275), H256 (= H291)

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, 90% coverage: 22:379/400 of query aligns to 23:367/410 of Q3M6C3

query
sites
Q3M6C3

F

I

N

E

Y

Y

D

D

V

L

H

V

F

Y

T

V

R

D

G

G

L

I

F

F

Q

E

L

I

D

Q

N

N

P

S

L

A

F

L

A

A

Q

D

V

V

I

Y

A

Q

A

G

D

F

G

G

E

-

T

-

P

-

K

-

Q

R

V

C

L

L

A

A

V

I

V

V

D
|
D

G
x
A

G
x
N

F

V

L

S

Q

R

Y

L

Q

Y

D

G

G

N

L

-

K

-

K

Q

L

I

S

Q

V

A

Y

Y

A

F

Q

Q

Y

Y

E

G

N

I

V

E

L

L

T

R

L

L

S

F

G

-

E

-

P

P

I

I

V

T

V

I

L

-

G

-

G

T

E
|
E

A
x
P

V
x
D

K
|
K

N

T

H

I

S

Q

R

T

F

F

I

-

E

E

Q

R

I

V

H

I

Q

D

R

V

I

F

N

A

A

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

M

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

L

I

R

R

V

I

P

P

T
|
T

V

L

L

I

G

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

M

H

P

A

P

S

Y

R

A

K

V

V

L

F

N

L

D

D

F

F

D

S

F
x
L

L
|
L

T
x
R

S
x
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

D

E

F

V

F

F

D

E

F

L

I

L

M

E

T

K

N

Y

A

G

D

E

K

E

L

L

-

L

-

R

-

T

-

H

-

F

A

G

N

N

R

I

D

D

M

A

-

T

-

P

-

E

-

I

-

K

D

E

I

I

M

A

E

H

R

R

L

L

I

T

Y

Y

R

K

C

A

S

I

Q

H

L

K

H

M

L

L

E

E

H

-

I

-

A

L

G
x
E

G

V

G

P

D

N

P

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

S

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

T

A

T

T

Y

I

S

A

Y

A

L

R

T

R

G

G

Q

Y

L

I

L

T

K

I

S

A

E

E

W

R

Q

D

S

R

V

I

L

L

Y

G

T

L

L

M

S

S

K

R

L

V

G

G

F

L

T

S

L

-

Y

-

V

-

P

-

A

-

L

-

T

-

E

-

Q

-

L

-

D

-

R

-

L

L

D

D

H

H

P

P

-

M

-

L

-

D

-

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

N

L

L

L

T

R

I

A

T

A

L

M

L

P

E

K

G

P

I

I

G

G

Q

D

G

C

I

V

E

F

V

V

H

N

DAN 56:58 (≠ DGG 60:62) binding NAD(+)
EPDK 87:90 (≠ EAVK 98:101) binding NAD(+)
GLITD 119:123 (≠ GAVLD 131:135) binding NAD(+)
TT 143:144 (= TT 155:156) binding NAD(+)
K156 (= K168) binding NAD(+)
K165 (= K177) binding NAD(+)
LLRT 183:186 (≠ FLTS 195:198) binding NAD(+)
E198 (= E210) binding Zn(2+)
E254 (≠ G258) mutation to L: Loss of activity.
A268 (≠ D272) mutation to D: Loss of activity.
H271 (= H275) binding Zn(2+)
H287 (= H291) binding Zn(2+)
T347 (≠ H359) 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, 90% coverage: 22:381/400 of query aligns to 21:367/400 of 5tprA

query
sites
5tprA

F

I

N

E

Y

Y

D

D

V

L

H

V

F

Y

T

V

R

D

G

G

L

I

F

F

Q

E

L

I

D

Q

N

N

P

S

L

A

F

L

A

A

Q

D

V

V

I

Y

A

Q

A

G

D

F

G

G

E

-

T

-

P

-

K

-

Q

R

V

C

L

L

A

A

V

I

V

V

D
|
D

G

A

G
x
N

F
x
V

L

S

Q

R

Y

L

Q

Y

D

G

G

N

L

-

K

-

K

Q

L

I

S

Q

V

A

Y

Y

A

F

Q

Q

Y

Y

E

G

N

I

V

E

L

L

T

R

L

L

S

F

G

-

E

-

P

P

I

I

V

T

V

I

L

-

G

-

G

T

E
|
E

A

P

V

D

K
|
K

N

T

H

I

S

Q

R

T

F

F

I

-

E

E

Q

R

I

V

H

I

Q

D

R

V

I

F

N

A

A

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

M

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

L

I

R

R

V

I

P

P

T
|
T

V

L

L
x
I

G

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

M

H

P

A

P

S

Y

R

A

K

V

V

L

F

N

L

D

D

F

F

D

S

F

L

L

L

T

R

S
x
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

D

E

F

V

F

F

D

E

F

L

I

L

M

E

T

K

N

Y

A

G

D

E

K

E

L

L

-

L

-

R

-

T

-

H

-

F

A

G

N

N

R

I

D

D

M

A

-

T

-

P

-

E

-

I

-

K

D

E

I

I

M

A

E

H

R

R

L

L

I

T

Y

Y

R

K

C

A

S

I

Q

H

L

K

H
x
M

L

L

E

E

H

-

I

-

A

L

G

E

G

V

G

P

D

N

P

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

S

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

T

A

T

T

Y

I

S

A

Y

A

L

R

T

R

G

G

Q

Y

L

I

L

T

K

I

S

A

E

E

W

R

Q

D

S

R

V

I

L

L

Y

G

T

L

L

M

S

S

K

R

L

V

G

G

F

L

T

S

L

-

Y

-

V

-

P

-

A

-

L

-

T

-

E

-

Q

-

L

-

D

-

R

-

L

L

D

D

H

H

P

P

-

M

-

L

-

D

-

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

N

L

L

L

T

R

I

A

T

A

L

M

L

P

E

K

G

P

I

I

G

G

Q

D

G

C

I

V

E

F

V

V

H

N

Q

D

V

L

active site: R132 (= R146), K154 (= K168), E196 (= E210), M248 (≠ H252), E258 (= E264), D262 (≠ S268), A266 (≠ D272), H269 (= H275), P273 (≠ H279), H285 (= H291)
binding nicotinamide-adenine-dinucleotide: D54 (= D60), N56 (≠ G62), V57 (≠ F63), E85 (= E98), K88 (= K101), G116 (= G130), G117 (= G131), L118 (≠ A132), D121 (= D135), T141 (= T155), T142 (= T156), I144 (≠ L158), D148 (= D162), A149 (≠ S163), K163 (= K177), T184 (≠ S198), L185 (= L199), Q189 (≠ D203)
binding zinc ion: E196 (= E210), H269 (= H275), H285 (= H291)

1xagA Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex with zn2+, NAD+ and carbaphosphonate (see paper)
31% identity, 63% coverage: 81:331/400 of query aligns to 56:295/353 of 1xagA

query
sites
1xagA

Y

Y

E

E

N

N

V

V

L

-

T

-

L

-

S

-

G

-

E

H

P

K

I

V

V

I

L

P

G

A

G

G

E
|
E

A

K

V

T

K
|
K

N

T

H

F

S

E

R

Q

F

Y

I

Q

E

E

Q

T

I

L

H

-

Q

E

R

Y

I

I

N

L

A

S

A

H

G

H

L

V

C

T

R

R

H

N

S

T

Y

A

V

I

L

I

A

A

I

V

G

G

G
|
G

A
|
A

V

T

L

G

D
|
D

M

F

V

A

G

G

Y

F

A

V

A

A

T

T

A

L

H

L

R
|
R

G

G

I

V

R

H

L

F

L

I

R

Q

V

V

P

P

T
|
T

V

I

L
|
L

G

A

Q

-

N

H

D
|
D

S
|
S

G

S

V

V

G

G

V

G

K
|
K

N

V

G

G

I

I

N

N

A

S

F

K

G

Q

K

G

K
|
K

N
|
N

F

L

L

I

G

G

T

A

F

F

M

Y

P

R

P

P

Y

T

A

A

V

V

L

I

N

Y

D

D

F

L

D

D

F

F

L

L

T

K

S
x
T

L
|
L

D

P

D

F

R

K

D
x
Q

W

I

R

L

S

S

G

G

I

Y

A

A

E
|
E

A

V

V

Y

K

K

V

H

A

A

L

L

I

L

K

N

-

G

D

E

A

S

D

A

F

T

F

Q

D

D

F

I

I

E

M

Q

T

H

N

F

A

K

D

D

K

R

L

E

A

I

N

L

R

Q

D

S

M

L

D

N

I

G

M

M

E

D

R

K

L

Y

I

I

Y

A

R

K

C

G

S

I

Q

E

L

T

H
x
K

L

L

E

D

H

I

I

V

A

V

G

-

G

A

D

D

P

E

F

K

E
|
E

M

Q

G

G

S

V

S
x
R

R

K

P

F

L
|
L

D
x
N

F

L

G

G

H
|
H

W

T

A

F

A

G

H
|
H

K

A

L

V

E

E

H

Y

L

Y

T

-

N

-

Y

H

S

K

L

I

R

P

H
|
H

G

G

E

H

A

A

V

V

A

M

I

V

G

G

I

I

A

-

L

-

D

-

T

-

T

I

Y

Y

S

Q

Y

F

L

I

T

V

G

A

Q

N

L

A

L

L

-

F

-

D

-

S

K

K

S

H

E

D

W

I

Q

S

S

H

V

Y

L

I

Y

Q

T

Y

L

L

S

I

K

Q

L

L

G

G

F

Y

T

P

L

L

active site: R115 (= R146), K136 (= K168), E178 (= E210), K221 (≠ H252), E231 (= E264), R235 (≠ S268), N239 (≠ D272), H242 (= H275), H246 (= H279), H256 (= H291)
binding [1r-(1alpha,3beta,4alpha,5beta)]-5-(phosphonomethyl)-1,3,4-trihydroxycyclohexane-1-carboxylic acid: K136 (= K168), N146 (= N178), E178 (= E210), K221 (≠ H252), R235 (≠ S268), L238 (= L271), N239 (≠ D272), H242 (= H275), H246 (= H279)
binding nicotinamide-adenine-dinucleotide: E68 (= E98), K71 (= K101), G99 (= G130), G100 (= G131), A101 (= A132), D104 (= D135), T124 (= T155), T125 (= T156), L127 (= L158), D130 (= D162), S131 (= S163), K136 (= K168), K145 (= K177), T166 (≠ S198), L167 (= L199), Q171 (≠ D203), H256 (= H291)
binding zinc ion: E178 (= E210), H242 (= H275), H256 (= H291)

Sites not aligning to the query:

6c5cA Crystal structure of the 3-dehydroquinate synthase (dhqs) domain of aro1 from candida albicans sc5314 in complex with nadh (see paper)
34% identity, 49% coverage: 118:312/400 of query aligns to 102:302/385 of 6c5cA

query
sites
6c5cA

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

M

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

R

Q

V

V

P

P

T
|
T

V

L

L

L

G

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

M

H

P

Q

P

P

Y

E

A

Y

V

V

L

F

N

C

D

D

F

V

D

S

F
|
F

L

L

T

E

S
x
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

D

E

F

E

F

F

D

T

F

R

I

L

M

E

T

N

N

F

A

S

D

K

K

K

L

F

-

L

-

S

-

V

-

T

-

S

A

K

N

K

R

P

D

D

M

L

D

Q

I

S

M

I

E

K

R

A

L

E

I

L

Y

V

R

K

C

T

S

V

Q

L

L

E

H

S

L

V

E

R

H

V

I
x
K

A

A

G

G

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

S

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

T

A

T

E

Y

L

S

S

Y

R

L

Y

T

L

G

G

Q

I

L

L

active site: R130 (= R146), K152 (= K168), E194 (= E210), K246 (≠ I256), E254 (= E264), R258 (≠ S268), N262 (≠ D272), H265 (= H275), H269 (= H279), H281 (= H291)
binding nicotinamide-adenine-dinucleotide: G114 (= G130), G115 (= G131), V116 (≠ A132), D119 (= D135), T139 (= T155), T140 (= T156), D146 (= D162), S147 (= S163), F179 (= F195), T182 (≠ S198), L183 (= L199), Q187 (≠ D203)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 45, 47, 48, 83, 86

Query Sequence

>WP_012411511.1 NCBI__GCF_000020025.1:WP_012411511.1
MAIKQKTALNLQPINQCVRVTFNYDVHFTRGLFQLDNPLFAQVIAADGETTPKQVLAVVD
GGFLQYQDGLLKKLSVYAQYYENVLTLSGEPIVVLGGEAVKNHSRFIEQIHQRINAAGLC
RHSYVLAIGGGAVLDMVGYAAATAHRGIRLLRVPTTVLGQNDSGVGVKNGINAFGKKNFL
GTFMPPYAVLNDFDFLTSLDDRDWRSGIAEAVKVALIKDADFFDFIMTNADKLANRDMDI
MERLIYRCSQLHLEHIAGGGDPFEMGSSRPLDFGHWAAHKLEHLTNYSLRHGEAVAIGIA
LDTTYSYLTGQLLKSEWQSVLYTLSKLGFTLYVPALTEQLDRLDHPDCLFRGLTEFREHL
GGNLTITLLEGIGQGIEVHQVDLSLYRDAILMLQDWELLH

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