scPDB - 1hos entry

Protein Data Bank Entry:

PDB ID : 1hos

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1993-04-06

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:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	53 %
B	47 %

Ligand binding site composition:

B-Factor:	16.221
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.198	789.750

% Hydrophobic	% Polar
47.01	52.99
According to VolSite

Ligand :

HET Code:	PHP
Formula:	C42H50N4O8P
Molecular weight:	769.842 g/mol
DrugBank ID:	-
Buried Surface Area:	53.96 %
Polar Surface area:	184.79 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
-8.78918	15.4255	27.8185

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
CDD	CD1	LEU- 23	4.24	0	Hydrophobic	false
CDE	CD2	LEU- 23	4.29	0	Hydrophobic	false
O3	OD2	ASP- 25	2.85	163.34	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 25	2.67	158.5	H-Bond (Protein Donor)	false
N3	O	GLY- 27	3.22	155.56	H-Bond (Ligand Donor)	false
N4	O	GLY- 27	3.08	150.02	H-Bond (Ligand Donor)	false
CGF	CB	ALA- 28	4.21	0	Hydrophobic	false
CGL	CB	ALA- 28	3.8	0	Hydrophobic	false
O1	N	ASP- 29	3.38	169.92	H-Bond (Protein Donor)	false
O6	N	ASP- 29	3.21	156.01	H-Bond (Protein Donor)	false
CGM	CB	ASP- 30	4.24	0	Hydrophobic	false
CGL	CG1	VAL- 32	4.21	0	Hydrophobic	false
CGF	CG1	VAL- 32	4.14	0	Hydrophobic	false
CGG	CD1	ILE- 47	3.7	0	Hydrophobic	false
CGM	CD1	ILE- 47	4.22	0	Hydrophobic	false
N2	O	GLY- 48	2.97	145.67	H-Bond (Ligand Donor)	false
N5	O	GLY- 48	2.87	157.63	H-Bond (Ligand Donor)	false
CB2	CD1	ILE- 50	4.25	0	Hydrophobic	false
CDN	CG2	ILE- 50	4.18	0	Hydrophobic	false
CGF	CG2	ILE- 50	4.2	0	Hydrophobic	false
CEO	CG2	ILE- 50	3.47	0	Hydrophobic	false
CB5	CD1	ILE- 50	3.67	0	Hydrophobic	false
CEN	CG	PRO- 81	4.17	0	Hydrophobic	false
CZ4	CG	PRO- 81	3.45	0	Hydrophobic	false
CZ6	CG	PRO- 81	3.75	0	Hydrophobic	false
CEE	CG2	VAL- 82	3.49	0	Hydrophobic	false
CED	CG2	VAL- 82	3.73	0	Hydrophobic	false
CGL	CD1	ILE- 84	3.42	0	Hydrophobic	false
CGF	CD1	ILE- 84	4.08	0	Hydrophobic	false
CB3	CD1	ILE- 84	4.19	0	Hydrophobic	false
CDO	CD1	ILE- 84	3.73	0	Hydrophobic	false