scPDB - 1a9s entry

Protein Data Bank Entry:

PDB ID : 1a9s

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1998-04-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Purine nucleoside phosphorylase
ID:	PNPH_BOVIN
AC:	P55859
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	2.4.2.1

Chains:

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

Ligand binding site composition:

B-Factor:	13.312
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.163	560.250

% Hydrophobic	% Polar
48.80	51.20
According to VolSite

Ligand :

HET Code:	NOS
Formula:	C10H12N4O5
Molecular weight:	268.226 g/mol
DrugBank ID:	DB04335
Buried Surface Area:	76.57 %
Polar Surface area:	133.75 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
22.4383	90.1993	74.668

Binding mode :

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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	4.21	0	Hydrophobic	false
O3'	OH	TYR- 88	2.82	149.96	H-Bond (Protein Donor)	false
C1'	CB	ALA- 116	4.42	0	Hydrophobic	false
C5'	CZ	PHE- 200	3.75	0	Hydrophobic	false
N1	OE1	GLU- 201	2.86	165.04	H-Bond (Ligand Donor)	false
C2'	CG	MET- 219	3.77	0	Hydrophobic	false
C3'	SD	MET- 219	3.76	0	Hydrophobic	false
O2'	N	MET- 219	2.86	146.24	H-Bond (Protein Donor)	false
O6	ND2	ASN- 243	3.44	155.63	H-Bond (Protein Donor)	false
O5'	ND1	HIS- 257	2.81	167.24	H-Bond (Ligand Donor)	false
C5'	CG2	VAL- 260	4.49	0	Hydrophobic	false