scPDB - 3bhe entry

Protein Data Bank Entry:

PDB ID : 3bhe

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2007-11-28

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_HV1BR
AC:	P03367
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11686
EC Number:	3.4.23.16

Chains:

Chain Name:	Percentage of Residues within binding site
A	42 %
B	58 %

Ligand binding site composition:

B-Factor:	29.579
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.238	982.125

% Hydrophobic	% Polar
46.05	53.95
According to VolSite

Ligand :

HET Code:	BZN
Formula:	C23H33N2O3S
Molecular weight:	417.585 g/mol
DrugBank ID:	DB07505
Buried Surface Area:	63.79 %
Polar Surface area:	71.59 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
20.1219	-3.39969	16.2722

Binding mode :

What is Poseview ?

2D View
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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
C20	CD2	LEU- 23	3.51	0	Hydrophobic	false
N1	OD1	ASP- 25	2.6	133.31	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 25	2.66	150.08	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 25	2.66	149.22	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 25	2.87	136.14	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 25	2.6	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 25	2.66	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 25	2.66	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 25	2.87	0	Ionic (Ligand Cationic)	false
C6	CB	ALA- 28	4.07	0	Hydrophobic	false
C8	CB	ALA- 28	4.42	0	Hydrophobic	false
C10	CG2	VAL- 32	4.44	0	Hydrophobic	false
C14	CD1	ILE- 47	4.09	0	Hydrophobic	false
C13	CG1	ILE- 47	3.35	0	Hydrophobic	false
C12	CD1	ILE- 47	3.56	0	Hydrophobic	false
C24	CD1	ILE- 50	4.21	0	Hydrophobic	false
C27	CB	ILE- 50	3.3	0	Hydrophobic	false
C26	CG1	ILE- 50	3.59	0	Hydrophobic	false
C13	CD1	ILE- 50	3.3	0	Hydrophobic	false
C12	CG1	ILE- 54	3.95	0	Hydrophobic	false
C23	CG	PRO- 81	4.17	0	Hydrophobic	false
C20	CG1	VAL- 82	4.09	0	Hydrophobic	false
C6	CD1	ILE- 84	4.09	0	Hydrophobic	false
C19	CG2	ILE- 84	3.92	0	Hydrophobic	false
C10	CD1	ILE- 84	3.77	0	Hydrophobic	false