SitesBLAST

P15474 3-dehydroquinate dehydratase; 3-dehydroquinase; Type II DHQase; EC 4.2.1.10 from Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) (see 2 papers)
52% identity, 97% coverage: 2:143/147 of query aligns to 7:149/157 of P15474

query
sites
P15474

N

N

K

A

P

P

I

I

F

M

V

I

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

L

G

G

Q

Q

R
|
R

E

Q

P

P

A

E

I

I

Y

Y

G

G

T

S

T

D

T

T

L

L

A

A

D

D

I

V

G

E

K

A

R

L

C

C

V

V

T

K

K

A

A

A

K

A

S

A

L

H

G

G

F

G

D

T

V

V

E

D

F

F

R

R

Q

Q

T

S

N

N

F

H

E

E

G

G

E

E

L

L

V

V

E

D

S

W

V

I

H

H

Q

E

A

A

R

R

T

L

D

N

A

H

C

C

G

G

I

I

I

V

I

I

N

N

P

P

A

A

G

A

Y

Y

T

S

F

H

T

T

S

S

I

V

A

A

L

I

L

L

D

D

A

A

L

L

K

N

M

T

F

C

D

D

P

G

-

L

P

P

K

V

I

V

E

E

L

V

H

H

I

I

S

S

N

N

V

I

H

H

A

Q

R

R

E

E

S

P

I

F

Y

R

H

H

N

H

S

S

L

Y

I

V

S

S

R

Q

V

R

A

A

T

D

A

G

I

V

M

V

I

A

G

G

F

C

G

G

A

V

D

Q

G

G

Y

Y

E

V

L

F

A

G

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V

Q

E

A

R

M

I

A

A

G

A

M

L

R24 (= R19) mutation to A: Reduces kcat 30000-fold. Reduces KM for 3-dehydroquinate 6-fold.; mutation to K: Reduces kcat 2700-fold. Reduces KM for 3-dehydroquinate 4-fold.; mutation to Q: Reduces kcat 3100-fold. Reduces KM for 3-dehydroquinate 8-fold.

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
52% identity, 97% coverage: 2:143/147 of query aligns to 6:148/150 of 1v1jA

query
sites
1v1jA

N

N

K

A

P

P

I

I

F

M

V

I

L

L

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

Q

Q

R
|
R

E

Q

P

P

A

E

I

I

Y
|
Y

G

G

T

S

T

D

T

T

L

L

A

A

D

D

I

V

G

E

K

A

R

L

C

C

V

V

T

K

K

A

A

A

K

A

S

A

L

H

G

G

F

G

D

T

V

V

E

D

F

F

R

R

Q

Q

T

S

N

N

F

H

E

E

G

G

E

E

L

L

V

V

E

D

S

W

V

I

H

H

Q

E

A

A

R

R

T

L

D

N

A

H

C

C

G

G

I

I

I

V

I

I

N
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N

P

P

A
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A

G
x
A

Y

Y

T

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F
x
H

T

T

S

S

I

V

A

A

L

I

L

L

D

D

A

A

L

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K

N

M

T

F

C

D

D

P

G

-

L

P

P

K

V

I

V

E
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E

L

V

H
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H

I
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I

S
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S

N

N

V

I

H

H

A

Q

R
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R

E

E

S

P

I

F

Y
x
R

H

H

N

H

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S

L

Y

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S

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Q

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R

A

A

T

D

A

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M

V

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G

A

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G

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Y

Y

E

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A

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A

M

L

active site: P15 (= P11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N75), A82 (≠ G78), E104 (= E99), H106 (= H101), R113 (= R108)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N75), A81 (= A77), A82 (≠ G78), H85 (≠ F81), H106 (= H101), I107 (= I102), S108 (= S103), R117 (≠ Y112)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
52% identity, 97% coverage: 2:143/147 of query aligns to 5:147/149 of 1gtzA

query
sites
1gtzA

N

N

K

A

P

P

I

I

F

M

V

I

L

L

N

N

G

G

P
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P

N
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N

L

L

N

N

L

L

G

G

Q

Q

R
x
A

E

Q

P

P

A

E

I

I

Y
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Y

G

G

T

S

T

D

T

T

L

L

A

A

D

D

I

V

G

E

K

A

R

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C

C

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V

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K

K

A

A

A

K

A

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A

L

H

G

G

F

G

D

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V

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E

D

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F

R

R

Q

Q

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N

N

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H

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E

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G

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E

L

L

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E

D

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H

Q

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A

A

R

R

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D

N

A

H

C

C

G

G

I

I

I

V

I

I

N
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N

P

P

A
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A

G
x
A

Y

Y

T

S

F
x
H

T

T

S

S

I

V

A

A

L

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L

L

D

D

A

A

L

L

K

N

M

T

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C

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D

P

G

-

L

P

P

K

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E
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E

L

V

H
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H

I
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I

S
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S

N

N

V

I

H

H

A

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R
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R

E

E

S

P

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Y
x
R

H

H

N

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S

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Y

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Q

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R

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A

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G

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Y

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F

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M

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A

A

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L

active site: P14 (= P11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N75), A81 (≠ G78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (= S103), R116 (≠ Y112)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
49% identity, 96% coverage: 5:145/147 of query aligns to 4:144/147 of 8idrC

query
sites
8idrC

I

I

F

L

V

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

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M

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Q

K

R

R

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E

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P

A

D

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I

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Y

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L

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D

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A

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K

L

H

G

G

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L

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E

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V

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E

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Q

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S

N

N

F

H

E

E

G

G

E

E

L

L

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E

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S

A

V

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H

H

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N

A

A

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R

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G

D

T

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H

C

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G

G

I

C

I

V

I

I

N
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N

P

P

A
x
G

G

G

Y

L

T

T

F

H

T

T

S

S

I

V

A

A

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L

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D

A

A

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K

M

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L

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I

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E

L

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H
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H

I
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I

S
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S

N

N

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P

H

H

A

A

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R

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E

S

E

I

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Y

R

H

H

N

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Y

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A

A

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M

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A

A

G

N

M

L

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K

K

K

binding citrate anion: N74 (= N75), G76 (≠ A77), H100 (= H101), I101 (= I102), S102 (= S103)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
48% identity, 96% coverage: 5:145/147 of query aligns to 4:144/145 of 8iduA

query
sites
8iduA

I

I

F

L

V

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

Q

K

R

A

E

E

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P

A

D

I

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Y
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Y

G

G

T

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T

D

T

T

L

L

A

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D

D

I

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K

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R

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C

A

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T

A

K

E

A

A

K

A

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K

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G

G

F

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A

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Q

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N

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E

G

G

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E

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N

A

A

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D

T

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H

C

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G

G

I

C

I

V

I

I

N
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N

P

P

A
x
G

G
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G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

D

D

A

A

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K

K

M

A

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P

L

P

P

K

T

I

V

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E

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H
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H

I
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I

S
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S

N

N

V

P

H

H

A

A

R

R

E

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Y
x
R

H

H

N

H

S

S

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Y

I

I

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S

R

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A

A

A

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V

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M

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I

A

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G

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A

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M

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K

K

K

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (≠ Y112)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
47% identity, 90% coverage: 5:137/147 of query aligns to 3:136/145 of 5ydbA

query
sites
5ydbA

I

I

F

L

V

V

L

I

N

H

G

G

P
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P

N
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N

L

L

N

N

L

L

G

G

Q

K

R
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R

E

E

P

P

A

E

I

V

Y
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Y

G

G

T

H

T

L

T

T

L

L

A

D

D

N

I

I

G

N

K

R

R

Q

C

L

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A

K

Q

A

A

K

E

S

Q

L

A

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S

F

I

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D

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F

Q

Q

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S

N

N

F

W

E

E

G

G

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A

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H

Q

Q

A

A

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T

T

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E

A

G

C

V

G

K

-

L

I

I

N
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N

P

P

A
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A

G
x
A

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

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D

D

A

A

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L

K

L

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G

F

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P

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F

I

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E

L

V

H
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H

I
x
L

S
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S

N

N

V

V

H

H

A

A

R
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R

E

E

S

A

I

F

Y
x
R

H

H

N

H

S

S

L

Y

I

L

S

S

R

D

V

K

A

A

T

I

A

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I

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C

G

G

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L

G

G

A

A

D

K

G

G

Y

Y

E

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F

A

A

V

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N75), A77 (≠ G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N75), A76 (= A77), A77 (≠ G78), H80 (≠ F81), H100 (= H101), L101 (≠ I102), S102 (= S103), R111 (≠ Y112)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
47% identity, 90% coverage: 5:137/147 of query aligns to 3:136/145 of 5b6pB

query
sites
5b6pB

I

I

F

L

V

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

Q

K

R
|
R

E

E

P

P

A

E

I

V

Y
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Y

G

G

T

H

T

L

T

T

L

L

A

D

D

N

I

I

G

N

K

R

R

Q

C

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T

A

K

Q

A

A

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A

G

S

F

I

D

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D

F

T

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Q

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N

N

F

W

E

E

G

G

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A

L

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H

Q

Q

A

A

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T

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A

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K

-

L

I

I

N
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N

P

P

A

A

G
x
A

Y

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T

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H

T

T

S

S

I

V

A

A

L

L

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D

A

A

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I

P

P

K

F

I

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E

L

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H
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H

I
x
L

S
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S

N

N

V

V

H

H

A

A

R
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R

E

E

S

A

I

F

Y

R

H

H

N

H

S

S

L

Y

I

L

S

S

R

D

V

K

A

A

T

I

A

G

I

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I

I

C

G

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G

G

A

A

D

K

G

G

Y

Y

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S

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F

A

A

V

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N75), A77 (≠ G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding sulfate ion: N74 (= N75), H100 (= H101), L101 (≠ I102), S102 (= S103)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
44% identity, 95% coverage: 5:144/147 of query aligns to 4:143/143 of 3n76A

query
sites
3n76A

I

V

F

N

V

V

L

I

N

N

G

G

P
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P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

Q

R

R
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R

E

E

P

P

A

A

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Y
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Y

G

G

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G

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T

L

H

A

D

D

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K

A

R

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C

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K

E

A

A

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A

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E

L

L

G

G

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K

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A

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Q

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A

R

A

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D

D

A

A

A

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E

G

P

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I

I

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N
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N

P

A

A
x
G

G
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G

Y

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T

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x
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S

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A

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D

A

A

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A

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L

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E

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H

I
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I

S
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S

N

N

V

V

H

H

A

A

R
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R

E

E

S

E

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x
R

H

R

N

H

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S

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Y

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I

A

A

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T

A

G

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G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

G

E

M

H

V

V

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N12), R14 (≠ L15), R18 (= R19), Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (≠ Y112)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
44% identity, 95% coverage: 5:144/147 of query aligns to 3:142/142 of 4b6pA

query
sites
4b6pA

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L
|
L

G

G

Q

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

G

E

M

H

V

V

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N12), L14 (= L16), R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (≠ Y112)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
44% identity, 93% coverage: 5:141/147 of query aligns to 3:139/140 of 4cl0A

query
sites
4cl0A

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (≠ Y112)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
44% identity, 93% coverage: 5:141/147 of query aligns to 4:140/142 of 4b6oA

query
sites
4b6oA

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N12), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (≠ Y112)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
44% identity, 93% coverage: 5:141/147 of query aligns to 4:140/142 of 3n59C

query
sites
3n59C

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

active site: P10 (= P11), N11 (= N12), R18 (= R19), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R19), Y23 (= Y24), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (≠ Y112)

4kiwA Design and structural analysis of aromatic inhibitors of type ii dehydroquinate dehydratase from mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid] (see paper)
44% identity, 93% coverage: 5:141/147 of query aligns to 3:139/141 of 4kiwA

query
sites
4kiwA

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L
x
R

L
|
L

G

G

Q

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N12), L11 (= L13), R13 (≠ L15), L14 (= L16), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (= S103), V103 (= V105), R110 (≠ Y112)

4kiuA Design and structural analysis of aromatic inhibitors of type ii dehydroquinate dehydratase from mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid] (see paper)
44% identity, 93% coverage: 5:141/147 of query aligns to 3:139/141 of 4kiuA

query
sites
4kiuA

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L
|
L

G

G

Q

R

R
|
R

E
|
E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N12), R13 (≠ L15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (≠ A77), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (≠ Y112)

4ciwA Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex with (1r,4r,5r)-1,4,5-trihydroxy-3-(2-hydroxy) ethylcyclohex-2-ene-1-carboxylic acid (see paper)
44% identity, 93% coverage: 5:141/147 of query aligns to 3:139/141 of 4ciwA

query
sites
4ciwA

I

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (≠ Y112)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
44% identity, 94% coverage: 7:144/147 of query aligns to 14:151/151 of 3n8kM

query
sites
3n8kM

V

V

L

I

N

N

G

G

P
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P

N
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N

L

L

N

G

L

R

L

L

G

G

Q

R

R
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R

E

E

P

P

A

A

I

V

Y
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Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
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N

P

A

A
x
G

G
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G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

P

A

P

P

K

L

I

I

E
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E

L

V

H
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H

I
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I

S
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S

N

N

V

V

H

H

A

A

R
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R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

A

Y

M

L

A

A

G

E

M

H

V

V

active site: P18 (= P11), N19 (= N12), N82 (= N75), G85 (= G78), E106 (= E99), H108 (= H101), R115 (= R108)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R19), Y31 (= Y24), N82 (= N75), G84 (≠ A77), H88 (≠ F81), H108 (= H101), I109 (= I102), S110 (= S103), R119 (≠ Y112)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
44% identity, 93% coverage: 5:141/147 of query aligns to 3:139/141 of 3n87A

query
sites
3n87A

I

V

F

N

V

V

L

I

N

N

G

G

P
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P

N
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N

L

L

N

G

L

R

L

L

G

G

Q

R

R
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R

E

E

P

P

A

A

I

V

Y
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Y

G

G

T

G

T

T

L

H

A

D

D

E

I

L

G

V

K

A

R

L

C

I

V

E

T

R

K

E

A

A

K

A

S

E

L

L

G

G

F

L

D

K

V

A

E

V

F

V

R

R

Q

Q

T

S

N

D

F

S

E

E

G

A

E

Q

L

L

V

L

E

D

S

W

V

I

H

H

Q

Q

A

A

R

A

T

D

D

A

A

A

C

E

G

P

I

V

I

I

I

L

N
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N

P

A

A
x
G

G
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G

Y

L

T

T

F
x
H

T

T

S

S

I

V

A

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

D

S

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A

P

P

K

L

I

I

E
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E

L

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H
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H

I
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I

S
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S

N

N

V

V

H

H

A

A

R
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R

E

E

S

E

I

F

Y
x
R

H

R

N

H

S

S

L

Y

I

L

S

S

R

P

V

I

A

A

T

T

A

G

I

V

M

I

I

V

G

G

F

L

G

G

A

I

D

Q

G

G

Y

Y

E

L

L

L

A

A

V

L

Q

R

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Y

M

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (≠ Y112)

Query Sequence

>WP_011654829.1 NCBI__GCF_000009265.1:WP_011654829.1
MNKPIFVLNGPNLNLLGQREPAIYGTTTLADIGKRCVTKAKSLGFDVEFRQTNFEGELVE
SVHQARTDACGIIINPAGYTFTSIALLDALKMFDPPKIELHISNVHARESIYHNSLISRV
ATAIMIGFGADGYELAVQAMAGMVKRD

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