scPDB - 1hvh entry

Protein Data Bank Entry:

PDB ID : 1hvh

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 1997-12-13

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:	3.4.23.16

Chains:

Chain Name:	Percentage of Residues within binding site
A	51 %
B	49 %

Ligand binding site composition:

B-Factor:	27.196
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.885	718.875

% Hydrophobic	% Polar
43.66	56.34
According to VolSite

Ligand :

HET Code:	Q82
Formula:	C36H38N4O4
Molecular weight:	590.711 g/mol
DrugBank ID:	-
Buried Surface Area:	62.37 %
Polar Surface area:	123.55 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-9.08591	16.2015	27.8494

Binding mode :

What is Poseview ?

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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
O4	OD1	ASP- 25	2.53	133.33	H-Bond (Ligand Donor)	false
O4	OD2	ASP- 25	2.87	153.63	H-Bond (Ligand Donor)	false
O5	OD2	ASP- 25	3.06	177.36	H-Bond (Ligand Donor)	false
C74	CB	ALA- 28	4.09	0	Hydrophobic	false
C23	CB	ALA- 28	3.75	0	Hydrophobic	false
C76	CB	ASP- 30	4.26	0	Hydrophobic	false
O26	N	ASP- 30	2.85	135.82	H-Bond (Protein Donor)	false
O26	OD2	ASP- 30	2.51	126.41	H-Bond (Ligand Donor)	false
C74	CG2	VAL- 32	4.15	0	Hydrophobic	false
C22	CG1	VAL- 32	3.5	0	Hydrophobic	false
C23	CD1	ILE- 47	4.11	0	Hydrophobic	false
C7	CB	ILE- 50	3.95	0	Hydrophobic	false
C33	CG1	ILE- 50	3.51	0	Hydrophobic	false
N13	N	ILE- 50	3.25	133.08	H-Bond (Protein Donor)	false
C34	CG	PRO- 81	3.55	0	Hydrophobic	false
C66	CG	PRO- 81	3.97	0	Hydrophobic	false
C34	CG2	VAL- 82	3.51	0	Hydrophobic	false
C35	CG2	VAL- 82	3.47	0	Hydrophobic	false
C67	CG1	VAL- 82	3.98	0	Hydrophobic	false
C7	CD1	ILE- 84	4.39	0	Hydrophobic	false
C22	CG2	ILE- 84	4.24	0	Hydrophobic	false
C75	CD1	ILE- 84	4.38	0	Hydrophobic	false
C31	CD1	ILE- 84	3.97	0	Hydrophobic	false