scPDB - 1bwb entry

Protein Data Bank Entry:

PDB ID : 1bwb

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 1998-09-22

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_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:	21.727
Number of residues:	48
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.521	691.875

% Hydrophobic	% Polar
37.56	62.44
According to VolSite

Ligand :

HET Code:	146
Formula:	C49H44N8O5
Molecular weight:	824.924 g/mol
DrugBank ID:	DB02729
Buried Surface Area:	58.07 %
Polar Surface area:	179.56 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	9
Aromatic rings:	8
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	4
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
-9.16266	15.8275	27.8643

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
C63	CD2	LEU- 23	4.47	0	Hydrophobic	false
C37	CD1	LEU- 23	4.03	0	Hydrophobic	false
O4	OD1	ASP- 25	2.74	160.27	H-Bond (Ligand Donor)	false
O5	OD2	ASP- 25	3.46	129.36	H-Bond (Ligand Donor)	false
O5	OD1	ASP- 25	2.79	158.32	H-Bond (Ligand Donor)	false
C24	CB	ALA- 28	3.46	0	Hydrophobic	false
C74	CB	ALA- 28	3.31	0	Hydrophobic	false
N3	OD2	ASP- 30	2.64	148.26	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 30	2.64	126.59	H-Bond (Ligand Donor)	false
O26	N	ASP- 30	3.07	135.08	H-Bond (Protein Donor)	false
O76	N	ASP- 30	3.07	132.04	H-Bond (Protein Donor)	false
C23	CG2	VAL- 32	3.63	0	Hydrophobic	false
C73	CG1	VAL- 32	3.62	0	Hydrophobic	false
C12	CG2	ILE- 47	4.32	0	Hydrophobic	false
C29	CG2	ILE- 47	3.56	0	Hydrophobic	false
C72	CD1	ILE- 47	4.3	0	Hydrophobic	false
C79	CG2	ILE- 47	3.96	0	Hydrophobic	false
N26	O	GLY- 48	3.27	144.45	H-Bond (Ligand Donor)	false
N76	O	GLY- 48	3.19	153.77	H-Bond (Ligand Donor)	false
N27	N	GLY- 48	3.08	164.99	H-Bond (Protein Donor)	false
N77	N	GLY- 48	3.14	178.18	H-Bond (Protein Donor)	false
O1	N	ILE- 50	3.07	159.28	H-Bond (Protein Donor)	false
O1	N	ILE- 50	3.11	170.72	H-Bond (Protein Donor)	false
C25	CD1	ILE- 50	3.59	0	Hydrophobic	false
C33	CG1	ILE- 50	3.95	0	Hydrophobic	false
C67	CG1	ILE- 50	3.86	0	Hydrophobic	false
C75	CD1	ILE- 50	3.67	0	Hydrophobic	false
C34	CG	PRO- 81	3.88	0	Hydrophobic	false
C35	CB	PRO- 81	4.32	0	Hydrophobic	false
C66	CG	PRO- 81	3.59	0	Hydrophobic	false
C35	CB	PHE- 82	4.24	0	Hydrophobic	false
C24	CG1	VAL- 84	3.63	0	Hydrophobic	false
C32	CG1	VAL- 84	4.28	0	Hydrophobic	false
C61	CG2	VAL- 84	4.43	0	Hydrophobic	false
C74	CG2	VAL- 84	3.47	0	Hydrophobic	false