scPDB - 4rw6 entry

Protein Data Bank Entry:

PDB ID : 4rw6

Resolution :2.630 Å

Experimental Method : X-ray

Deposition Date : 2014-12-01

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:	2.7.7.49

Chains:

Chain Name:	Percentage of Residues within binding site
A	92 %
B	8 %

Ligand binding site composition:

B-Factor:	59.513
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.446	685.125

% Hydrophobic	% Polar
65.02	34.98
According to VolSite

Ligand :

HET Code:	494
Formula:	C21H15Cl2N3O4
Molecular weight:	444.267 g/mol
DrugBank ID:	-
Buried Surface Area:	71.01 %
Polar Surface area:	91.66 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
212.254	-38.5554	35.3578

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
CL0	CB	PRO- 95	3.54	0	Hydrophobic	false
C05	CB	LEU- 100	4.4	0	Hydrophobic	false
CL0	CD2	LEU- 100	3.48	0	Hydrophobic	false
C0O	CB	LEU- 100	3.57	0	Hydrophobic	false
C0E	CD1	LEU- 100	3.57	0	Hydrophobic	false
C00	CB	LYS- 103	4.31	0	Hydrophobic	false
C01	CG	LYS- 103	4.5	0	Hydrophobic	false
CL7	CD	LYS- 103	3.84	0	Hydrophobic	false
O10	N	LYS- 103	3.08	157.75	H-Bond (Protein Donor)	false
C0O	CG2	VAL- 106	4.38	0	Hydrophobic	false
C05	CG2	VAL- 106	3.74	0	Hydrophobic	false
C04	CG2	VAL- 106	3.69	0	Hydrophobic	false
C0H	CG1	VAL- 106	4.23	0	Hydrophobic	false
CL7	CB	VAL- 179	3.33	0	Hydrophobic	false
C01	CG1	VAL- 179	4.48	0	Hydrophobic	false
C0D	SG	CYS- 181	4.41	0	Hydrophobic	false
CL0	CB	CYS- 181	4.38	0	Hydrophobic	false
C02	SG	CYS- 181	3.79	0	Hydrophobic	false
C03	CB	TYR- 188	4.03	0	Hydrophobic	false
CL0	CD2	TYR- 188	4.04	0	Hydrophobic	false
C0F	CD2	TYR- 188	3.34	0	Hydrophobic	false
C0C	CB	TYR- 188	3.58	0	Hydrophobic	false
CL0	CH2	TRP- 229	4.46	0	Hydrophobic	false
C0G	CD1	LEU- 234	3.82	0	Hydrophobic	false
C0O	CE2	TYR- 318	4.34	0	Hydrophobic	false
C0P	CZ	TYR- 318	3.34	0	Hydrophobic	false