scPDB - 1hiv entry

Protein Data Bank Entry:

PDB ID : 1hiv

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1992-02-12

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_HV1H2
AC:	P04585
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11706
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	55 %
B	45 %

Ligand binding site composition:

B-Factor:	13.080
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.842	799.875

% Hydrophobic	% Polar
40.08	59.92
According to VolSite

Ligand :

HET Code:	1ZK
Formula:	C45H61N7O7
Molecular weight:	812.009 g/mol
DrugBank ID:	-
Buried Surface Area:	61.41 %
Polar Surface area:	207.65 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	7
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
5.50737	-0.926458	12.8615

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
CD21	CD2	LEU- 23	3.73	0	Hydrophobic	false
CG2	CD2	LEU- 23	3.93	0	Hydrophobic	false
OH	OD1	ASP- 25	3.12	130.22	H-Bond (Ligand Donor)	false
OH	OD2	ASP- 25	2.76	161.68	H-Bond (Ligand Donor)	false
OB1	OD2	ASP- 25	2.95	177.71	H-Bond (Ligand Donor)	false
N1	O	GLY- 27	3.13	156.81	H-Bond (Ligand Donor)	false
N2	O	GLY- 27	3.03	161.64	H-Bond (Ligand Donor)	false
CG12	CB	ALA- 28	3.58	0	Hydrophobic	false
O	N	ASP- 29	2.73	171.6	H-Bond (Protein Donor)	false
O4	N	ASP- 29	2.85	175.67	H-Bond (Protein Donor)	false
CG12	CG2	VAL- 32	4.22	0	Hydrophobic	false
CG21	CG2	VAL- 32	4.21	0	Hydrophobic	false
CB	CD1	ILE- 47	4.36	0	Hydrophobic	false
CG21	CB	ILE- 47	4.26	0	Hydrophobic	false
N	O	GLY- 48	3.14	124.07	H-Bond (Ligand Donor)	false
ND1	O	GLY- 48	2.93	143.51	H-Bond (Ligand Donor)	false
N3	O	GLY- 48	2.97	167.55	H-Bond (Ligand Donor)	false
CB	CD1	ILE- 50	3.78	0	Hydrophobic	false
CD1	CG2	ILE- 50	4.42	0	Hydrophobic	false
CG11	CG1	ILE- 50	4.07	0	Hydrophobic	false
CD11	CG1	ILE- 50	3.31	0	Hydrophobic	false
CZ	CG	PRO- 81	3.73	0	Hydrophobic	false
CG11	CG	PRO- 81	3.97	0	Hydrophobic	false
C51	CB	PRO- 81	3.92	0	Hydrophobic	false
C5	CG	PRO- 81	4.04	0	Hydrophobic	false
CG2	CG2	VAL- 82	3.72	0	Hydrophobic	false
CE2	CG1	VAL- 82	3.57	0	Hydrophobic	false
C41	CG2	VAL- 82	3.73	0	Hydrophobic	false
CD21	CD1	ILE- 84	3.98	0	Hydrophobic	false
CG12	CG2	ILE- 84	4.42	0	Hydrophobic	false
CD11	CD1	ILE- 84	4.35	0	Hydrophobic	false
CD1	CD1	ILE- 84	3.98	0	Hydrophobic	false
CB'	CG2	ILE- 84	4.11	0	Hydrophobic	false