scPDB - 3gep entry

Protein Data Bank Entry:

PDB ID : 3gep

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2009-02-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Hypoxanthine-guanine phosphoribosyltransferase
ID:	HPRT_HUMAN
AC:	P00492
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.8

Chains:

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

Ligand binding site composition:

B-Factor:	36.520
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.977	776.250

% Hydrophobic	% Polar
43.91	56.09
According to VolSite

Ligand :

HET Code:	24H
Formula:	C9H12N5O6P
Molecular weight:	317.195 g/mol
DrugBank ID:	-
Buried Surface Area:	57.66 %
Polar Surface area:	187.76 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
16.8972	13.8231	17.5601

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
CAH	CG2	ILE- 135	4.49	0	Hydrophobic	false
CAI	CG2	ILE- 135	4.49	0	Hydrophobic	false
CAI	CB	ASP- 137	4.49	0	Hydrophobic	false
OAC	N	ASP- 137	2.97	168.53	H-Bond (Protein Donor)	false
OAE	OG1	THR- 138	2.93	170.05	H-Bond (Protein Donor)	false
OAE	N	THR- 138	3.02	156.82	H-Bond (Protein Donor)	false
OAC	N	GLY- 139	2.78	152.37	H-Bond (Protein Donor)	false
CAI	CB	THR- 141	4.34	0	Hydrophobic	false
OAF	N	THR- 141	3.06	145.03	H-Bond (Protein Donor)	false
OAF	OG1	THR- 141	2.54	157.37	H-Bond (Protein Donor)	false
O6	NZ	LYS- 165	3.03	135.31	H-Bond (Protein Donor)	false
O6	N	VAL- 187	2.98	171.58	H-Bond (Protein Donor)	false
N1	O	VAL- 187	2.65	160.25	H-Bond (Ligand Donor)	false
N2	O	VAL- 187	3.14	131.66	H-Bond (Ligand Donor)	false
OAC	O	HOH- 219	2.58	179.96	H-Bond (Protein Donor)	false