scPDB - 3ggs entry

Protein Data Bank Entry:

PDB ID : 3ggs

Resolution :2.520 Å

Experimental Method : X-ray

Deposition Date : 2009-03-02

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_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	97 %
C	3 %

Ligand binding site composition:

B-Factor:	47.198
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.362	1066.500

% Hydrophobic	% Polar
49.37	50.63
According to VolSite

Ligand :

HET Code:	2FD
Formula:	C10H12FN5O3
Molecular weight:	269.232 g/mol
DrugBank ID:	DB02947
Buried Surface Area:	68.87 %
Polar Surface area:	119.31 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
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
-19.2586	0.817053	-43.4198

Binding mode :

What is Poseview ?

2D View
3D View

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
O5'	OH	TYR- 88	3.29	142.76	H-Bond (Ligand Donor)	false
C5'	CE1	TYR- 88	4.44	0	Hydrophobic	false
C2'	CB	ALA- 116	3.69	0	Hydrophobic	false
C5'	CE1	PHE- 159	3.76	0	Hydrophobic	false
F	CG2	VAL- 195	3.65	0	Hydrophobic	false
C1'	CZ	PHE- 200	4.43	0	Hydrophobic	false
F	CG2	VAL- 217	3.97	0	Hydrophobic	false
C5'	SD	MET- 219	3.75	0	Hydrophobic	false
F	SD	MET- 219	3.75	0	Hydrophobic	false