SitesBLAST

M1 (= M1) modified: Initiator methionine, Removed
G21 (= G21) binding in other chain
R25 (= R25) binding in other chain; mutation to A: Severe loss of catalytic activity. 20-fold decrease in affinity for phosphate.
K27 (= K27) modified: N6-acetyllysine
R44 (= R44) binding phosphate
RVGS 88:91 (= RVGS 88:91) binding in other chain
D205 (= D205) active site, Proton donor; mutation D->A,N: Severe loss of catalytic activity.
R218 (= R218) Important for catalytic activity; mutation to A: Severe loss of catalytic activity.

P0ABP9 Purine nucleoside phosphorylase DeoD-type; PNP; EC 2.4.2.1 from Escherichia coli O157:H7 (see paper)
75% identity, 99% coverage: 1:236/238 of query aligns to 1:236/239 of P0ABP9

query
sites
P0ABP9

M

M

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E

E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V
|
V

G
|
G

S
|
S

C

C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F

F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V

V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I

I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R

R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

H5 (= H5) binding a purine D-ribonucleoside
G21 (= G21) binding in other chain
R25 (= R25) binding in other chain
R44 (= R44) binding phosphate
RVGS 88:91 (= RVGS 88:91) binding in other chain
EME 180:182 (= EME 180:182) binding in other chain
SD 204:205 (= SD 204:205) binding in other chain

5iu6A Crystal structure of e.Coli purine nucleoside phosphorylase with 7- deazahypoxanthine (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 5iu6A

query
sites
5iu6A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C
|
C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M

M

E

E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 7H-pyrrolo[2,3-d]pyrimidin-4-ol: C91 (= C92), G92 (= G93), F159 (= F160), V178 (= V179), E179 (= E180)

5i3cA Crystal structure of e.Coli purine nucleoside phosphorylase with acycloguanosine (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 5i3cA

query
sites
5i3cA

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G
|
G

S
|
S

C
|
C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M

M

E

E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 9-hyroxyethoxymethylguanine: S90 (= S91), C91 (= C92), G92 (= G93), F159 (= F160), V178 (= V179), E179 (= E180), I206 (= I207)
binding sulfate ion: G20 (= G21), R87 (= R88), G89 (= G90), S90 (= S91)

3ut6A Crystal structure of e. Coli pnp complexed with po4 and formycin a (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 3ut6A

query
sites
3ut6A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M
|
M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G
|
G

S
|
S

C
|
C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol: M64 (= M65), S90 (= S91), C91 (= C92), G92 (= G93), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), D204 (= D205)
binding phosphate ion: G20 (= G21), R24 (= R25), R87 (= R88), G89 (= G90), S90 (= S91)

1pw7A Crystal structure of e. Coli purine nucleoside phosphorylase complexed with 9-beta-d-arabinofuranosyladenine and sulfate/phosphate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1pw7A

query
sites
1pw7A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C
|
C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V

V

E
|
E

M

M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding phosphate ion: G20 (= G21), R87 (= R88), S90 (= S91)
binding 2-(6-amino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol: S90 (= S91), C91 (= C92), F159 (= F160), E179 (= E180), E181 (= E182), S203 (= S204)

1pr0A Escherichia coli purine nucleoside phosphorylase complexed with inosine and phosphate/sulfate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1pr0A

query
sites
1pr0A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G
|
G

S
|
S

C
|
C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding inosine: R87 (= R88), S90 (= S91), C91 (= C92), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), D204 (= D205)
binding phosphate ion: G20 (= G21), R87 (= R88), G89 (= G90), S90 (= S91)

1pkeA Crystal structure of e. Coli purine nucleoside phosphorylase complexed with 2-fluoro-2'-deoxyadenosine and sulfate/phosphate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1pkeA

query
sites
1pkeA

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G
|
G

S
|
S

C
|
C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R

R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207)
binding 5-(6-amino-2-fluoro-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol: S90 (= S91), C91 (= C92), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), D204 (= D205)
binding phosphate ion: G20 (= G21), R87 (= R88), G89 (= G90), S90 (= S91)

1pk9A Crystal structure of e. Coli purine nucleoside phosphorylase complexed with 2-fluoroadenosine and sulfate/phosphate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1pk9A

query
sites
1pk9A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M
|
M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C
|
C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 2-(6-amino-2-fluoro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol: M64 (= M65), S90 (= S91), C91 (= C92), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), D204 (= D205)
binding phosphate ion: G20 (= G21), R87 (= R88), S90 (= S91)

1pk7A Crystal structure of e. Coli purine nucleoside phosphorylase complexed with adenosine and sulfate/phosphate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1pk7A

query
sites
1pk7A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M
|
M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C
|
C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V

V

E

E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding adenosine: M64 (= M65), S90 (= S91), C91 (= C92), F159 (= F160), M180 (= M181), E181 (= E182), D204 (= D205)
binding phosphate ion: G20 (= G21), R87 (= R88)

1otyA Native pnp +allo (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1otyA

query
sites
1otyA

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C

C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E

E

M
|
M

E

E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 6-methylpurine: G92 (= G93), F159 (= F160), V178 (= V179), M180 (= M181)

1k9sD Purine nucleoside phosphorylase from e. Coli in complex with formycin a derivative and phosphate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1k9sD

query
sites
1k9sD

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M
|
M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G
|
G

S
|
S

C
|
C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 2-hydroxymethyl-5-(7-methylamino-3h-pyrazolo[4,3-d]pyrimidin-3-yl)-tetrahydro-furan-3,4-diol: M64 (= M65), S90 (= S91), C91 (= C92), G92 (= G93), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), D204 (= D205), I206 (= I207)
binding 2-(7-amino-6-methyl-3h-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol: H4 (= H5), R43 (= R44)
binding phosphate ion: G20 (= G21), R24 (= R25), R87 (= R88), G89 (= G90), S90 (= S91)

1k9sA Purine nucleoside phosphorylase from e. Coli in complex with formycin a derivative and phosphate (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1k9sA

query
sites
1k9sA

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M
|
M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G
|
G

S
|
S

C
|
C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 2-(7-amino-6-methyl-3h-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol: M64 (= M65), S90 (= S91), C91 (= C92), G92 (= G93), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), S203 (= S204)
binding phosphate ion: G20 (= G21), R24 (= R25), R87 (= R88), G89 (= G90), S90 (= S91)

1a69A Purine nucleoside phosphorylase in complex with formycin b and sulphate (phosphate) (see paper)
75% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1a69A

query
sites
1a69A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M
|
M

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C
|
C

G
|
G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E
|
E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding formycin b: M64 (= M65), S90 (= S91), C91 (= C92), G92 (= G93), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), E181 (= E182), D204 (= D205)

1ovgA M64v pnp +mepdr (see paper)
74% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1ovgA

query
sites
1ovgA

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

V

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C

C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E

E

M

M

E

E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 9-(2-deoxy-beta-d-ribofuranosyl)-6-methylpurine: S90 (= S91), F159 (= F160), V178 (= V179)

1ov6A M64v pnp + allo (see paper)
74% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1ov6A

query
sites
1ov6A

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D

D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V

R
|
R

N

G

M

M

L

L

G

G

F

F

T

T

G

G

T

T

Y

Y

K

K

G

G

R

R

A

K

I

I

S

S

V

V

M

M

G

G

H

H

G

G

M

V

G

G

I

I

P

P

S

S

V

C

S

S

I

I

Y

Y

A

T

K

K

E
|
E

L

L

I

I

T

T

E

D

F

F

G

G

V

V

N

K

T

K

L

I

I

I

R
|
R

V

V

G

G

S
|
S

C
|
C

G

G

A

A

V

V

R

L

D

P

D

H

V

V

A

K

L

L

R

R

D

D

V

V

I

I

G

G

L

M

G

G

A

A

S

C

T

T

D

D

S

S

R

K

V

V

N

N

R

R

I

I

R

R

F

F

M

K

E

D

H

H

D

D

F

F

A

A

L

I

A

A

D

D

F

F

E

D

L

M

V

V

S

R

Q

N

A

A

V

V

A

D

T

A

A

A

K

K

A

A

C

L

K

G

V

I

P

D

V

A

K

R

V

V

G

G

N

N

I

L

F

F

S

S

A

A

D

D

L

L

F
|
F

Y

Y

S

S

P

P

Q

D

P

G

E

E

L

M

F

F

E

D

L

V

M

M

K

E

R

K

Y

Y

G

G

I

I

L

L

G

G

V
|
V

E
|
E

M
|
M

E

E

A

A

G

G

L

I

Y

Y

G

G

V

V

A

A

E

E

Y

F

G

G

A

A

R

K

A

A

L

L

T

T

I

I

C

C

T

T

V

V

S
|
S

D
|
D

H

H

I
|
I

L

R

R

T

H

H

E

E

A

Q

L

T

S

T

A

A

D

A

E

E

R
|
R

Q

Q

T

T

S

T

F

F

N

N

D

D

M

M

M

I

E

K

V

I

A

A

L

L

E

E

S

S

V

V

L

L

G

G

active site: H4 (= H5), G20 (= G21), R24 (= R25), R43 (= R44), E75 (= E76), R87 (= R88), S90 (= S91), S203 (= S204), D204 (= D205), I206 (= I207), R217 (= R218)
binding 9-(6-deoxy-beta-d-allofuranosyl)-6-methylpurine: S90 (= S91), C91 (= C92), F159 (= F160), V178 (= V179), E179 (= E180), M180 (= M181), S203 (= S204)

1oumA M64v pnp +talo (see paper)
74% identity, 99% coverage: 2:236/238 of query aligns to 1:235/237 of 1oumA

query
sites
1oumA

A

A

T

T

P

P

H
|
H

I

I

K

N

A

A

E

E

R

M

G

G

D

D

F

F

A

A

D

D

T

V

V

V

L

L

M

M

P

P

G
|
G

D
|
D

P

P

L

L

R
|
R

A

A

K

K

Y

Y

I

I

A

A

D

E

T

T

F

F

L

L

S

E

D

D

V

A

R

R

Q

E

V

V

N

N

Q

N

V

V