SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 202809 FitnessBrowser__MR1:202809 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)

6czpA 2.2 angstrom resolution crystal structure oxygen-insensitive NAD(p)h- dependent nitroreductase nfsb from vibrio vulnificus in complex with fmn
64% identity, 97% coverage: 8:217/217 of query aligns to 9:219/219 of 6czpA

query
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6czpA

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active site: K16 (= K15), K76 (= K74), E167 (= E165)
binding flavin mononucleotide: R12 (= R11), Y13 (= Y12), S14 (≠ T13), K16 (= K15), S41 (= S40), S42 (= S41), N44 (= N43), N73 (= N71), K76 (= K74), P165 (= P163), I166 (= I164), E167 (= E165), G168 (= G166), K207 (= K205), R209 (= R207)

7uwtB Structure of oxygen-insensitive NAD(p)h-dependent nitroreductase nfsb_vv f70a/f108y (ntr 2.0) in complex with fmn at 1.85 angstroms resolution (see paper)
63% identity, 97% coverage: 8:217/217 of query aligns to 7:217/217 of 7uwtB

query
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7uwtB

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binding flavin mononucleotide: R10 (= R11), Y11 (= Y12), S12 (≠ T13), K14 (= K15), N71 (= N71), K74 (= K74), P163 (= P163), I164 (= I164), E165 (= E165), G166 (= G166), K205 (= K205), R207 (= R207)
binding polyethylene glycol: E54 (≠ A55), L76 (= L76), D77 (= D77), E158 (≠ D158), D197 (≠ E197)

Sites not aligning to the query:

binding polyethylene glycol: 1

Q01234 Oxygen-insensitive NAD(P)H nitroreductase; NR; EC 1.-.-.- from Enterobacter cloacae (see paper)
54% identity, 99% coverage: 3:216/217 of query aligns to 2:216/217 of Q01234

query
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Q01234

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RHSTK 10:14 (≠ RYTTK 11:15) binding
N71 (= N71) binding
EG 165:166 (= EG 165:166) binding
KSR 205:207 (= KSR 205:207) binding

5j8gA Structure of nitroreductase from e. Cloacae complexed with para- nitrobenzoic acid (see paper)
54% identity, 99% coverage: 3:216/217 of query aligns to 1:215/216 of 5j8gA

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5j8gA

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active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding 4-nitrobenzoic acid: S39 (= S41), T40 (= T42), F123 (= F124), E164 (= E165), G165 (= G166)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), K73 (= K74), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)

5j8dA Structure of nitroreductase from e. Cloacae complexed with nicotinic acid adenine dinucleotide (see paper)
54% identity, 99% coverage: 3:216/217 of query aligns to 1:215/216 of 5j8dA

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active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding nicotinic acid adenine dinucleotide: K13 (= K15), S39 (= S41), T40 (= T42), N70 (= N71), K73 (= K74), R106 (= R107), F107 (= F108), F123 (= F124), G165 (= G166), F198 (= F199), L202 (= L203)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)

1kqcA Structure of nitroreductase from e. Cloacae complex with inhibitor acetate (see paper)
54% identity, 99% coverage: 3:216/217 of query aligns to 1:215/216 of 1kqcA

query
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1kqcA

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|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

A

H

W

L

L

L

E

Q

R

V

V

L

V

E

D

Q

Q

E

E

A

E

K

A

D

D

G

G

R

R

F

F

A

N

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

H

N

K

G

G

R

R

S

T

F

Y

F
|
F

A

A

N

D

M

M

H

H

K

R

F

V

E

D

L

L

K

K

D

D

A

D

Q

D

H

Q

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

G

V

A

L

M

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

E

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

F

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

L

E

S

V

T

I

I

F

V

T

T

E

E

active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding acetate ion: T40 (= T42), F123 (= F124)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)

8dorA Crystal structure of dihydropteridine reductase/oxygen-insensitive NAD(p)h nitroreductase from klebsiella pneumoniae
54% identity, 99% coverage: 3:217/217 of query aligns to 2:217/217 of 8dorA

query
sites
8dorA

D

D

L

I

S

V

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
|
Y

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

T

K

K

I

K

I

L

P

T

T

A

D

G

K

E

I

A

A

E

D

Q

I

L

K

K

T

T

L

L

Q

Q

F

Y

S

S

P
|
P

S
|
S

T

T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

D

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

A

A

T

A

E

S

H

G

-

T

Y

Y

A

V

F

F

N
|
N

T

E

Q

R

K
|
K

I

I

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

A

H

W

L

L

L

Q

Q

R

V

V

L

V

E

D

Q

Q

E

E

A

E

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

D

A

A

K

K

Q

A

G

A

Q

N

H

H

N

K

G

G

R

R

S

T

F

F

A

A

N

D

M

M

H

H

K

R

F

K

E

E

L

L

K

K

D

D

A

D

Q

D

H

Q

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

M

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

V

D

D

A

F

T

A

K

I

L

L

N

D

Q

E

V

E

L

F

G

D

L

L

R

K

E

A

K

Q

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

A

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

S

V

T

I

T

F

I

T

T

E

E

I

I

binding flavin mononucleotide: R10 (= R11), Y11 (= Y12), S12 (≠ T13), K14 (= K15), P38 (= P39), S39 (= S40), S40 (= S41), N42 (= N43), N71 (= N71), K74 (= K74), P163 (= P163), I164 (= I164), E165 (= E165), G166 (= G166), K205 (= K205), R207 (= R207)

7xwwA Crystal structure of ntr in complex with bn-xb
54% identity, 99% coverage: 3:217/217 of query aligns to 1:216/216 of 7xwwA

query
sites
7xwwA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K

K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P
|
P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F

F

N
|
N

T

E

Q

R

K

K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E
|
E

A

D

K

A

D

D

G

G

R
|
R

F
|
F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q
x
N

H

D

N

K

G

G

R

R

S

K

F

F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G

G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), P162 (= P163), I163 (= I164), E164 (= E165), K204 (= K205), R206 (= R207)
binding 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene: T40 (= T42), E101 (= E102), R106 (= R107), F107 (= F108), N116 (≠ Q117)

7x32A Crystal structure of e. Coli nfsb in complex with berberine (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 1:216/216 of 7x32A

query
sites
7x32A

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P
|
P

S
|
S

T

T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F
|
F

N
|
N

T

E

Q

R

K

K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

binding berberine: K13 (= K15), F69 (= F70)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)

1ylrA The structure of e.Coli nitroreductase with bound acetate, crystal form 1 (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 1:216/216 of 1ylrA

query
sites
1ylrA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P
|
P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F

F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

F
|
F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding acetate ion: T40 (= T42), F123 (= F124)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)

1ykiA The structure of e. Coli nitroreductase bound with the antibiotic nitrofurazone (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 1:216/216 of 1ykiA

query
sites
1ykiA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P
|
P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y
|
Y

A

V

F
|
F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

F
|
F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)
binding nitrofurazone: T40 (= T42), Y67 (= Y68), F69 (= F70), N70 (= N71), F123 (= F124)

1oonA Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug sn27217 (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 1:216/216 of 1oonA

query
sites
1oonA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P

P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F

F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E
|
E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q
x
N

H

D

N

K

G

G

R

R

S

K

F

F

F
|
F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L
|
L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding 2,4-dinitro,5-[bis(2-bromoethyl)amino]-n-(2',3'-dioxopropyl)benzamide: T40 (= T42), E101 (= E102), N116 (≠ Q117), F123 (= F124)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), L144 (= L145), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)

1icrA The structure of escherichia coli nitroreductase complexed with nicotinic acid (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 1:216/216 of 1icrA

query
sites
1icrA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P
|
P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F

F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

F
|
F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K13 (= K15), K73 (= K74), E164 (= E165)
binding flavin mononucleotide: R9 (= R11), H10 (≠ Y12), S11 (≠ T13), K13 (= K15), P37 (= P39), S38 (= S40), S39 (= S41), N41 (= N43), N70 (= N71), K73 (= K74), P162 (= P163), I163 (= I164), E164 (= E165), G165 (= G166), K204 (= K205), R206 (= R207)
binding nicotinic acid: S39 (= S41), T40 (= T42), F123 (= F124)

1ooqA Nitroreductase from e-coli in complex with the inhibitor dicoumarol (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 2:217/217 of 1ooqA

query
sites
1ooqA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P

P

S
|
S

T

T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F
|
F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K14 (= K15), K74 (= K74), E165 (= E165)
binding bishydroxy[2h-1-benzopyran-2-one,1,2-benzopyrone]: K14 (= K15), F70 (= F70)
binding flavin mononucleotide: R10 (= R11), H11 (≠ Y12), S12 (≠ T13), K14 (= K15), S39 (= S40), S40 (= S41), N42 (= N43), N71 (= N71), K74 (= K74), P163 (= P163), I164 (= I164), E165 (= E165), G166 (= G166), K205 (= K205), R207 (= R207)

1oo6A Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug sn23862 (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 2:217/217 of 1oo6A

query
sites
1oo6A

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P

P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F
|
F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N
x
K

G
|
G

R

R

S

K

F

F

F
|
F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F
|
F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K14 (= K15), K74 (= K74), E165 (= E165)
binding flavin mononucleotide: R10 (= R11), H11 (≠ Y12), S12 (≠ T13), K14 (= K15), S39 (= S40), S40 (= S41), N42 (= N43), N71 (= N71), P163 (= P163), I164 (= I164), E165 (= E165), G166 (= G166), K205 (= K205), R207 (= R207)
binding 5-[bis-2(chloro-ethyl)-amino]-2,4-dintro-benzamide: K14 (= K15), T41 (= T42), F70 (= F70), K119 (≠ N119), G120 (= G120), F124 (= F124), F199 (= F199)

1idtA Structural studies on a prodrug-activating system-cb1954 and fmn- dependent nitroreductase (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 2:217/217 of 1idtA

query
sites
1idtA

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P

P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F
|
F

N
|
N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

F
|
F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I
|
I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K14 (= K15), K74 (= K74), E165 (= E165)
binding 5-(aziridin-1-yl)-2,4-dinitrobenzamide: K14 (= K15), T41 (= T42), F70 (= F70), F124 (= F124)
binding flavin mononucleotide: R10 (= R11), H11 (≠ Y12), S12 (≠ T13), K14 (= K15), S39 (= S40), S40 (= S41), N42 (= N43), N71 (= N71), K74 (= K74), P163 (= P163), I164 (= I164), E165 (= E165), G166 (= G166), K205 (= K205), R207 (= R207)

1ds7A A minor fmn-dependent nitroreductase from escherichia coli b (see paper)
54% identity, 99% coverage: 3:217/217 of query aligns to 2:217/217 of 1ds7A

query
sites
1ds7A

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T

T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P

P

S
|
S

T
|
T

N
|
N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F

F

N

N

T

E

Q

R

K
|
K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P
|
P

I

I

E
|
E

G

G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S

S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

active site: K14 (= K15), K74 (= K74), E165 (= E165)
binding flavin mononucleotide: R10 (= R11), H11 (≠ Y12), S12 (≠ T13), K14 (= K15), S39 (= S40), S40 (= S41), T41 (= T42), N42 (= N43), P163 (= P163), E165 (= E165), K205 (= K205), R207 (= R207)

P38489 Oxygen-insensitive NAD(P)H nitroreductase; Dihydropteridine reductase; FMN-dependent nitroreductase; EC 1.-.-.-; EC 1.5.1.34 from Escherichia coli (strain K12) (see 3 papers)
54% identity, 99% coverage: 3:217/217 of query aligns to 2:217/217 of P38489

query
sites
P38489

D

D

L

I

S

I

F

S

L

V

A

A

K

L

K

K

R
|
R

Y
x
H

T
x
S

T
|
T

K
|
K

A

A

F

F

D

D

P

A

T

S

K

K

I

K

I

L

P

T

T

P

D

E

K

Q

I

A

A

E

D

Q

I

I

K

K

T

T

L

L

Q

Q

F

Y

S

S

P

P

S

S

T

T

N

N

S

S

Q

Q

P

P

W

W

H

H

F

F

V

I

L

V

A

A

G

S

T

T

A

E

E

E

G

G

K

K

A

A

L

R

I

V

A

A

Q

K

-

S

A

A

T

A

E

G

H

N

Y

Y

A

V

F

F

N
|
N

T

E

Q

R

K

K

I

M

L

L

D

D

A

A

S

S

H

H

V

V

L

F

C

C

T

A

R

K

T

T

Q

A

L

M

D

D

E

D

A

V

H

W

L

L

L

K

Q

L

V

V

L

V

E

D

Q

Q

E

E

A

D

K

A

D

D

G

G

R

R

F

F

A

A

N

T

E

P

E

E

A

A

K

K

Q

A

G

A

Q

N

H

D

N

K

G

G

R

R

S

K

F

F

A

A

N

D

M

M

H

H

K

R

F

K

E

D

L

L

K

H

D

D

A

D

Q

A

H

E

W

W

M

M

E

A

K

K

Q

Q

V

V

Y

Y

L

L

A

N

L

V

G

G

T

N

L

F

M

L

L

L

G

G

A

V

S

A

V

A

L

L

D

G

I

L

D

D

A

A

C

V

P

P

I

I

E
|
E

G
|
G

F

F

D

D

A

A

T

A

K

I

L

L

N

D

Q

A

V

E

L

F

G

G

L

L

R

K

E

E

K

K

G

G

L

Y

C

T

A

S

S

L

V

V

A

P

L

V

G

G

Y

H

R

H

S

S

E

V

E

E

D

D

F

F

N

N

A

A

K

T

L

L

P

P

K
|
K

S
|
S

R
|
R

L

L

A

P

Q

Q

E

N

V

I

I

T

F

L

T

T

E

E

I

V

RHSTK 10:14 (≠ RYTTK 11:15) binding
N71 (= N71) binding
EG 165:166 (= EG 165:166) binding
KSR 205:207 (= KSR 205:207) binding

1v5zA Binding of coumarins to NAD(p)h:fmn oxidoreductase
31% identity, 95% coverage: 9:215/217 of query aligns to 9:215/217 of 1v5zA

query
sites
1v5zA

K

E

K

N

R
|
R

Y
|
Y

T
|
T

T

S

K
|
K

A

K

F

Y

D

D

P

P

T

S

K

K

I

K

I

V

P

S

T

Q

D

E

K

D

I

L

A

A

D

V

I

L

K

L

T

E

L

A

L

L

Q

R

F

L

S

S

P
x
A

S
|
S

T
x
I

N
|
N

S

S

Q

Q

P

P

W

W

H

K

F

F

V

I

L

V

A

I

G

E

T

S

A

D

E

A

G

A

K

K

A

Q

L

R

I

M

A

H

Q

D

A

S

-

F

T

A

E

N

H

M

Y

H

A

Q

F

F

N
|
N

T

Q

Q

P

K
x
H

I

I

L

K

D

A

A

C

S

S

H

H

V

V

V

I

V

L

L

F

C

A

T

N

R

K

T

L

Q

S

L

Y

D

T

E

R

A

D

H

D

L

Y

L

D

Q

V

V

V

L

L

E

S

Q

K

E

A

A

V

K

A

D

D

G

K

R

R

F

I

A

T

N

E

E

E

E

Q

A

K

K

E

Q

A

G

A

Q

-

H

-

N

-

G

-

R

-

S

-

F

-

F

F

A

A

N

S

M

F

H

K

K
x
F

F

V

E

E

L

L

-

N

-

C

-

D

K

E

D

N

A

G

Q

E

H

H

-

K

-

A

W

W

M

T

E

K

K

P

Q

Q

V

A

Y

Y

L

L

A

A

L

L

G

G

T

N

L

A

M

L

L

H

G

T