scPDB - 4b75 entry

Protein Data Bank Entry:

PDB ID : 4b75

Resolution :2.530 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
A	100 %

Ligand binding site composition:

B-Factor:	33.477
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.498	560.250

% Hydrophobic	% Polar
34.34	65.66
According to VolSite

Ligand :

HET Code:	4VA
Formula:	C19H23ClFN2O2
Molecular weight:	365.850 g/mol
DrugBank ID:	-
Buried Surface Area:	65.77 %
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
2.56208	14.355	-40.0182

Binding mode :

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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
CL	CD2	TYR- 56	4.04	0	Hydrophobic	false
CL	CB	HIS- 57	3.73	0	Hydrophobic	false
C1	CB	ASP- 81	4.25	0	Hydrophobic	false
C17	CB	ASP- 81	3.66	0	Hydrophobic	false
C1	CD	ARG- 155	3.91	0	Hydrophobic	false
CL	SD	MET- 485	3.59	0	Hydrophobic	false
C24	CB	MET- 485	3.73	0	Hydrophobic	false
C10	CD1	LEU- 517	3.71	0	Hydrophobic	false
N14	O	LEU- 517	2.96	156.17	H-Bond (Ligand Donor)	false
C23	CG2	VAL- 524	4.19	0	Hydrophobic	false
C16	CB	VAL- 524	3.89	0	Hydrophobic	false
C17	CG2	VAL- 524	3.51	0	Hydrophobic	false
N5	O	CYS- 525	2.98	129.66	H-Bond (Ligand Donor)	false
O13	N	CYS- 525	2.91	152.7	H-Bond (Protein Donor)	false
F	CG	GLN- 526	4.27	0	Hydrophobic	false
C27	CG	GLN- 526	3.64	0	Hydrophobic	false
C10	CB	ASP- 527	3.91	0	Hydrophobic	false
C26	CD2	LEU- 630	3.77	0	Hydrophobic	false
C27	CD1	LEU- 630	3.52	0	Hydrophobic	false