scPDB - 3cj3 entry

Protein Data Bank Entry:

PDB ID : 3cj3

Resolution :1.870 Å

Experimental Method : X-ray

Deposition Date : 2008-03-12

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:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	24.235
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.546	442.125

% Hydrophobic	% Polar
53.44	46.56
According to VolSite

Ligand :

HET Code:	SX4
Formula:	C18H18BrClN2O
Molecular weight:	393.705 g/mol
DrugBank ID:	DB08580
Buried Surface Area:	58.65 %
Polar Surface area:	46.33 Å2

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

Mass center Coordinates

X	Y	Z
8.72304	34.6877	76.3767

Binding mode :

What is Poseview ?

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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
C10	CD1	LEU- 419	3.54	0	Hydrophobic	false
C5	CD1	LEU- 419	3.5	0	Hydrophobic	false
BR1	CD	ARG- 422	4.22	0	Hydrophobic	false
C13	CE	MET- 423	4.31	0	Hydrophobic	false
C10	SD	MET- 423	4.06	0	Hydrophobic	false
C5	SD	MET- 423	4.33	0	Hydrophobic	false
BR1	CG	MET- 423	3.63	0	Hydrophobic	false
C17	CE	MET- 423	3.57	0	Hydrophobic	false
C2	CB	HIS- 475	3.61	0	Hydrophobic	false
O1	N	TYR- 477	3.01	157.77	H-Bond (Protein Donor)	false
BR1	CE1	TYR- 477	4.2	0	Hydrophobic	false
C5	CE1	TYR- 477	3.43	0	Hydrophobic	false
C9	CG2	ILE- 482	3.94	0	Hydrophobic	false
C10	CD1	LEU- 497	3.55	0	Hydrophobic	false
C16	CB	ARG- 498	4.26	0	Hydrophobic	false
C17	CB	ARG- 501	3.24	0	Hydrophobic	false
C16	CD	ARG- 501	3.48	0	Hydrophobic	false
C18	CD	ARG- 501	4.01	0	Hydrophobic	false
CL1	CE3	TRP- 528	4.12	0	Hydrophobic	false
BR1	CD2	TRP- 528	3.94	0	Hydrophobic	false
C3	CB	TRP- 528	3.86	0	Hydrophobic	false