scPDB - 2a0w entry

Protein Data Bank Entry:

PDB ID : 2a0w

Resolution :2.280 Å

Experimental Method : X-ray

Deposition Date : 2005-06-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.960	10.080	10.800	0.970	10.970	7

List of CHEMBLId :

CHEMBL269864

Binding Site :

Uniprot Annotation

Name:	Purine nucleoside phosphorylase
ID:	PNPH_HUMAN
AC:	P00491
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	46.029
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.089	661.500

% Hydrophobic	% Polar
45.92	54.08
According to VolSite

Ligand :

HET Code:	DIH
Formula:	C12H20N4O3
Molecular weight:	268.312 g/mol
DrugBank ID:	DB03551
Buried Surface Area:	68.73 %
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

Mass center Coordinates

X	Y	Z
2.51126	18.5229	25.8832

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C3'	CE2	TYR- 88	4.4	0	Hydrophobic	false
O3'	OH	TYR- 88	2.86	137.65	H-Bond (Protein Donor)	false
C5'	CZ	PHE- 200	4.17	0	Hydrophobic	false
N1	OE1	GLU- 201	2.76	165.72	H-Bond (Ligand Donor)	false
C3'	SD	MET- 219	4.2	0	Hydrophobic	false
N7	OD1	ASN- 243	2.67	162.44	H-Bond (Ligand Donor)	false
O6	ND2	ASN- 243	2.87	159.25	H-Bond (Protein Donor)	false
C5'	CG1	VAL- 260	4.26	0	Hydrophobic	false