scPDB - 3gol entry

Protein Data Bank Entry:

PDB ID : 3gol

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2009-03-19

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_HCVJ4
AC:	O92972
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	420174
EC Number:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	34.474
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.344	550.125

% Hydrophobic	% Polar
35.58	64.42
According to VolSite

Ligand :

HET Code:	XND
Formula:	C23H22Cl2N2O3
Molecular weight:	445.338 g/mol
DrugBank ID:	DB08747
Buried Surface Area:	56.74 %
Polar Surface area:	69.64 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
28.2532	53.2797	55.5186

Binding mode :

What is Poseview ?

2D View
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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
CL28	CE1	PHE- 193	3.34	0	Hydrophobic	false
CL29	CD	ARG- 200	3.85	0	Hydrophobic	false
C15	SG	CYS- 366	4.12	0	Hydrophobic	false
C14	CB	CYS- 366	3.57	0	Hydrophobic	false
C21	CB	CYS- 366	3.56	0	Hydrophobic	false
O30	OG	SER- 367	3.42	173.72	H-Bond (Ligand Donor)	false
C13	CB	SER- 367	4.23	0	Hydrophobic	false
CL29	CB	SER- 368	4.32	0	Hydrophobic	false
CL29	CD1	LEU- 384	4.05	0	Hydrophobic	false
O30	NH1	ARG- 386	3.13	137.85	H-Bond (Protein Donor)	false
C26	CB	ASN- 411	4.48	0	Hydrophobic	false
C27	CG	MET- 414	3.61	0	Hydrophobic	false
C24	CE	MET- 414	3.9	0	Hydrophobic	false
C27	CE2	TYR- 415	3.84	0	Hydrophobic	false
CL28	CD1	TYR- 448	3.47	0	Hydrophobic	false
O25	N	TYR- 448	3.03	172.2	H-Bond (Protein Donor)	false
O18	N	GLY- 449	3.39	122.62	H-Bond (Protein Donor)	false