scPDB - 4i2p entry

Protein Data Bank Entry:

PDB ID : 4i2p

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-11-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gag-Pol polyprotein
ID:	POL_HV1B1
AC:	P03366
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11678
EC Number:	2.7.7.49

Chains:

Chain Name:	Percentage of Residues within binding site
A	93 %
B	7 %

Ligand binding site composition:

B-Factor:	48.773
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.595	617.625

% Hydrophobic	% Polar
70.49	29.51
According to VolSite

Ligand :

HET Code:	G73
Formula:	C23H21N7O
Molecular weight:	411.459 g/mol
DrugBank ID:	-
Buried Surface Area:	72.65 %
Polar Surface area:	111.54 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
50.4683	-27.1781	36.7171

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
C16	CG	PRO- 95	3.78	0	Hydrophobic	false
C16	CD2	LEU- 100	4.08	0	Hydrophobic	false
C05	CD1	LEU- 100	4.13	0	Hydrophobic	false
N09	O	LYS- 101	2.86	165.93	H-Bond (Ligand Donor)	false
N29	N	LYS- 101	2.86	159.06	H-Bond (Protein Donor)	false
C06	CB	LYS- 103	4.15	0	Hydrophobic	false
C08	CG	LYS- 103	3.52	0	Hydrophobic	false
C01	CG2	VAL- 106	4.34	0	Hydrophobic	false
C03	CG2	VAL- 106	4.17	0	Hydrophobic	false
C25	CG2	VAL- 179	3.73	0	Hydrophobic	false
C16	CG	TYR- 181	3.8	0	Hydrophobic	false
C25	CB	TYR- 181	4.11	0	Hydrophobic	false
C17	CD2	TYR- 181	3.49	0	Hydrophobic	false
C14	CB	TYR- 181	3.36	0	Hydrophobic	false
C23	CB	TYR- 188	3.51	0	Hydrophobic	false
C01	CG	PRO- 225	4.22	0	Hydrophobic	false
C01	CE1	PHE- 227	3.53	0	Hydrophobic	false
C01	CB	LEU- 234	4.49	0	Hydrophobic	false
C03	CB	LEU- 234	4.15	0	Hydrophobic	false
C04	CD1	LEU- 234	3.87	0	Hydrophobic	false
C18	CD1	LEU- 234	3.96	0	Hydrophobic	false