scPDB - 4b73 entry

Protein Data Bank Entry:

PDB ID : 4b73

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-08-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Genome polyprotein
ID:	POLG_HCVBK
AC:	P26663
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	11105
EC Number:	3.4.21.98

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	47.310
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.108	1042.875

% Hydrophobic	% Polar
34.95	65.05
According to VolSite

Ligand :

HET Code:	4VA
Formula:	C19H23ClFN2O2
Molecular weight:	365.850 g/mol
DrugBank ID:	-
Buried Surface Area:	63.75 %
Polar Surface area:	68.92 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
45.0222	5.55324	-39.2964

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
CL	CD2	TYR- 56	4.43	0	Hydrophobic	false
CL	CB	HIS- 57	3.67	0	Hydrophobic	false
C1	CB	ASP- 81	4.2	0	Hydrophobic	false
CL	CB	ASP- 81	4.28	0	Hydrophobic	false
C17	CB	ASP- 81	3.48	0	Hydrophobic	false
C1	CD	ARG- 155	3.98	0	Hydrophobic	false
O21	NH2	ARG- 155	3.31	121.99	H-Bond (Protein Donor)	false
CL	SD	MET- 485	3.58	0	Hydrophobic	false
C27	CG	MET- 485	4.2	0	Hydrophobic	false
C26	CB	MET- 485	3.78	0	Hydrophobic	false
C10	CD2	LEU- 517	3.42	0	Hydrophobic	false
N14	O	LEU- 517	2.72	142.14	H-Bond (Ligand Donor)	false
CL	CG2	VAL- 524	4.28	0	Hydrophobic	false
C27	CG2	VAL- 524	4.42	0	Hydrophobic	false
C16	CB	VAL- 524	3.86	0	Hydrophobic	false
C17	CG2	VAL- 524	3.68	0	Hydrophobic	false
N5	O	CYS- 525	3.07	123.32	H-Bond (Ligand Donor)	false
O13	N	CYS- 525	3.32	157.73	H-Bond (Protein Donor)	false
C23	CG	GLN- 526	3.54	0	Hydrophobic	false
C10	CB	ASP- 527	4.05	0	Hydrophobic	false
C24	CG1	VAL- 630	3.6	0	Hydrophobic	false