sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Purine nucleoside phosphorylase DeoD-type 1
ID:	DEOD1_VIBCH
AC:	Q9KPM0
Organism:	Vibrio cholerae serotype O1
Reign:	Bacteria
TaxID:	243277
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
D	12 %
L	88 %

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Ligand binding site composition:

B-Factor:	20.360
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.685	675.000

% Hydrophobic	% Polar
49.50	50.50
According to VolSite

HET Code:	DIH
Formula:	C12H20N4O3
Molecular weight:	268.312 g/mol
DrugBank ID:	DB03551
Buried Surface Area:	75.31 %
Polar Surface area:	102.97 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	5
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	3

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Mass center Coordinates

X	Y	Z
52.0494	32.2171	136.687

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