SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_089214415.1 NCBI__GCF_900188185.1:WP_089214415.1 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)

8opuC Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with sulfamethoxazole (fragment-b-e1) (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:399/399 of 8opuC

query
sites
8opuC

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binding Sulfamethoxazole: F90 (= F91), M126 (≠ Y128), F145 (≠ L152), M295 (= M312), G388 (= G405)

7o4tD Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme with coenzyme a bound at the hydratase, thiolase active sites and possible additional binding site (coa(ech/had)) (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 4:403/403 of 7o4tD

query
sites
7o4tD

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binding coenzyme a: K19 (≠ G20), Q149 (= Q155), R210 (= R219), T213 (= T222), L221 (= L230), F225 (= F234), G254 (≠ A267), S258 (= S271)

O53871 Putative acyltransferase Rv0859; EC 2.3.1.- from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 4:403/403 of O53871

query
sites
O53871

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K189 (= K198) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)

8pf8C Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-m-72 (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:402/402 of 8pf8C

query
sites
8pf8C

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K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F
|
F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

P

A

-

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A
x
M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L
x
F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

A

E

A

G

L

L

A

A

D

A

F

L

D

-

M

-

G

-

G

G

G

G

F

F

T

D

F

-

R

D

K

V

Q

A

I

L

N

Q

R

K

R

Y

Y

H

P

W

D

V

L

E

E

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G

A

R

R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A

G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R

R

I

V

binding [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid: F90 (= F91), M133 (≠ A135), F145 (≠ L152)

8oqsC Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-m-83 (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:402/402 of 8oqsC

query
sites
8oqsC

E

E

A

A

Y

F

I

I

I

Y

D

E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F
|
F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

P

A

-

Y
x
M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L
x
F

H
x
V

P

P

Q
|
Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

A

E

A

G

L

L

A

A

D

A

F

L

D

-

M

-

G

-

G

G

G

G

F

F

T

D

F

-

R

D

K

V

Q

A

I

L

N

Q

R

K

R

Y

Y

H

P

W

D

V

L

E

E

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M
|
M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G

A

R

R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A
x
G

G
|
G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R

R

I

V

binding 4-phenylbenzenesulfonic acid: F90 (= F91), M126 (≠ Y128), F145 (≠ L152), V146 (≠ H153), Q148 (= Q155), M298 (= M312), G390 (≠ A404), G391 (= G405)

8oqpC Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-m-76 (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:402/402 of 8oqpC

query
sites
8oqpC

E

E

A

A

Y

F

I

I

I

Y

D
x
E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F

F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

P

A

-

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K
|
K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

A

E

A

G

L

L

A

A

D

A

F

L

D

-

M

-

G

-

G

G

G

G

F

F

T

D

F

-

R

D

K

V

Q

A

I

L

N

Q

R

K

R

Y

Y

H

P

W

D

V

L

E

E

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K
x
T

P

P

R
|
R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R
|
R

S
x
R

G

N

G

A

R

R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A

G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R

R

I

V

binding 2-azanyl-5-sulfo-benzoic acid: E8 (≠ D8), K188 (= K198), T280 (≠ K294), R282 (= R296), R377 (= R391), R378 (≠ S392)

4b3iC Crystal structure of mycobacterium tuberculosis fatty acid beta- oxidation complex with coenzymea bound at the hydratase active sites (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:402/402 of 4b3iC

query
sites
4b3iC

E

E

A

A

Y

F

I

I

I

Y

D

E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F

F

C
|
C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

P

A

-

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

A

E

A

G

L

L

A

A

D

A

F

L

D

-

M

-

G

-

G

G

G

G

F

F

T

D

F

-

R

D

K

V

Q

A

I

L

N

Q

R

K

R

Y

Y
x
H

P
x
W

D

V

L

E

E

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H
|
H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G

A

R

R

Y

R

G

A

L

L

V

I

T

T

M

L

C
|
C

A

I

A
x
G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R

R

I

V

active site: C91 (= C92), H358 (= H372), C388 (= C402), G390 (≠ A404)
binding adenosine-5'-diphosphate: H242 (≠ Y256), W243 (≠ P257)

8opyD Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-b-dnq (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 4:401/401 of 8opyD

query
sites
8opyD

E

E

A

A

Y

F

I

I

I

Y

D

E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F

F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

P

A

-

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

-

L

A

A

A

A

L

L

A

G

D

G

F

F

D

D

M

-

G

-

G

-

G

-

F

-

T

-

F

-

R

D

K

V

Q

A

I

L

N

Q

R

K

R

Y

Y

H

P

W

D

V

L

E

E

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R
|
R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G

A

R
|
R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A

G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E
|
E

R

R

I

V

binding 6,7-dinitroquinoxaline-2,3-dione: R283 (= R298), R380 (= R395), E399 (= E414)

8oqmD Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-m-10 (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 4:399/399 of 8oqmD

query
sites
8oqmD

E

E

A

A

Y

F

I

I

I

Y

D

E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F

F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

-

A

P

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

A

A

A

-

L

-

A

-

D

-

F

-

D

-

M

L

G

G

G

G

G

-

F

-

T

-

F

F

R

D

K

D

Q

V

I

A

N

L

R

Q

R

K

Y

Y

P

H

D

W

L

V

E

E

-

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G
x
A

R
|
R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A

G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R
|
R

I

V

binding 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid: A377 (≠ G394), R378 (= R395), R398 (= R415)

8oqoC Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-m-49 (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:398/398 of 8oqoC

query
sites
8oqoC

E

E

A

A

Y

F

I

I

I

Y

D

E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F

F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

-

A

P

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T
|
T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

F

A

-

A

-

L

-

A

-

D

-

F

-

D

E

M

L

G

G

G

G

G

-

F

-

T

-

F

F

R

D

K

D

Q

V

I

A

N

L

R

Q

R

K

Y

Y

P

H

D

W

L
x
V

E
|
E

-
x
K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G

A

R

R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A

G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R

R

I

V

binding pyridine-3-sulfonic acid: T157 (= T167), V240 (≠ L259), E241 (= E260), K242 (vs. gap)

8opxC Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with trehalose (fragment-b-tre) (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:398/398 of 8opxC

query
sites
8opxC

E

E

A

A

Y

F

I

I

I

Y

D

E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N

H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F

F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

P

A

-

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A

M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E
x
D

A

V

L
x
M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q

Q

Q

R

K

A

A

D

A

R

E

A

A

I

W

K

S

E

G

G

G

R

Y

F

F

D

A

K

K

S

S

V

V

V

V

P

P

V

V

L

R

N

D

P

Q

D

N

G

G

S

L

V

L

A

I

L

L

D

D

H

H

E

D

E

E

F

H

P

M

R

R

P

P

E

D

T

T

T

T

A

K

E

E

G

G

L

L

A

A

A

K

L

L

K

K

P

P

S

A

F

-

A

A

A

A

L

L

A

G

D

G

F

F

D

D

M

-

G

-

G

-

G

-

F

-

T

-

F

-

R

D

K

V

Q

A

I

L

N

Q

R
x
K

R

Y

Y

H

P

W

D

V

L

E

E

K

I

I

Q

N

H

H

F

V

H

H

H

T

A

G

G

G

N

N

S

S

S

S

G

G

V

I

V

V

D

D

G

G

A

A

A

A

A

L

V

V

L

M

L

I

T

G

S

S

K

A

D

A

Y

A

A

G

D

K

K

L

H

Q

G

G

L

L

K

T

P

P

R

R

A

A

R

R

V

I

V

V

A

A

Y

T

A

A

N

T

I

S

G

G

D

A

D

D

P

P

T

V

L

I

M

M

L

L

N

T

A

G

P

P

V

T

P

P

A

A

A

T

K

R

K

K

V

V

L

L

E

D

K

R

A

A

G

G

L

L

T

T

K

V

D

D

D

D

I

I

D

D

V

L

W

F

E

E

I

L

N

N

E

E

A

A

F

F

A

A

V

S

V

V

A

V

E

L

K

K

F

F

I

Q

R

K

D

D

L

L

D

N

L

I

P

P

R

D

E

E

K

K

V

L

N

N

I

V

N

N

G

G

G

G

A

A

M

I

A

A

L

M

G

G

H

H

P

P

I

L

G

G

A

A

T

T

G

G

S

A

I

M

L

I

I

L

G

G

T

T

A

M

L

V

D

D

E

E

L

L

E

E

R

R

S

R

G

N

G

A

R

R

Y

R

G

A

L

L

V

I

T

T

M

L

C

C

A

I

A

G

G

G

G

G

M

M

A

G

P

V

A

A

I

T

I

I

I

I

E

E

R

R

I

V

binding alpha-D-glucopyranose: D142 (≠ E147), M144 (≠ L149), K236 (≠ R254)

8oqlC Structure of mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with fragment-m-1 (see paper)
47% identity, 100% coverage: 3:416/416 of query aligns to 3:397/397 of 8oqlC

query
sites
8oqlC

E

E

A

A

Y

F

I

I

I

Y

D
x
E

A

A

V

I

R

R

T

T

P

P

R

R

G

G

I

-

G

-

K

K

P

Q

G

K

K

N

G

G

A

S

L

L

S

H

H

E

L

V

H

K

P

P

Q

L

H

S

L

L

A

V

A

V

T

G

V

L

L

I

A

D

A

E

I

L

R

R

D

K

R

R

N
x
H

-

P

H

D

L

L

D

D

T

E

A

N

T

L

V

I

D

S

D

D

I

V

V

I

W

L

S

G

T

C

S

V

S

S

Q

P

N

V

G

G

K

D

Q

Q

G

G

G

G

D

D

L

I

G

A

R

R

M

A

A

A

A

V

L

L

S

A

A

S

G

G

Y

M

D

P

T

V

K

T

A

S

S

G

G

G

T

V

T

Q

L

L

D

N

R

R

F
|
F

C

C

G

A

G

S

G

G

I

L

S

E

A

A

V

V

N

N

F

T

A

A

A

A

A

Q

S

K

V

V

M

R

S

S

G

G

M

W

E

D

D

D

C

L

V

V

I

L

A

A

G

G

G

G

T

V

E

E

M

S

M

M

S

S

Y

R

T

V

T

-

A

P

Y

M

A

G

A

S

E

D

Q

G

A

G

N

A

A
x
M

G

G

L

L

P

D

P

P

R

-

L

-

M

-

G

A

S

T

G

N

H

Y

E

D

A

V

L

M

D

-

E

-

L

F

H

V

P

P

Q

Q

S

S

H

-

Q

-

G

-

I

I

C

G

G

A

D

D

A

L

I

I

A

A

T

T

I

I

E

E

G

G

I

F

S

S

R

R

E

E

A

D

L

V

D

D

A

A

L

Y

A

A

L

L

V

R

S

S

Q

Q