scPDB - 4ju3 entry

Protein Data Bank Entry:

PDB ID : 4ju3

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-03-24

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:	36.517
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.913	418.500

% Hydrophobic	% Polar
69.35	30.65
According to VolSite

Ligand :

HET Code:	1O1
Formula:	C21H15NO7S
Molecular weight:	425.411 g/mol
DrugBank ID:	-
Buried Surface Area:	56.54 %
Polar Surface area:	144.04 Å2

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

Mass center Coordinates

X	Y	Z
-21.1265	-23.6083	-17.1763

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
C14	CD1	LEU- 419	3.82	0	Hydrophobic	false
C22	CD2	LEU- 419	3.9	0	Hydrophobic	false
C3	CD1	LEU- 419	3.94	0	Hydrophobic	false
C28	CB	ARG- 422	3.6	0	Hydrophobic	false
C23	CE	MET- 423	4.05	0	Hydrophobic	false
C1	CB	HIS- 475	4.05	0	Hydrophobic	false
O18	N	SER- 476	2.72	149.31	H-Bond (Protein Donor)	false
O19	N	TYR- 477	2.68	146.13	H-Bond (Protein Donor)	false
C28	CE1	TYR- 477	4.36	0	Hydrophobic	false
C13	CD1	ILE- 482	3.65	0	Hydrophobic	false
C26	CG2	ILE- 482	3.61	0	Hydrophobic	false
C24	CB	ALA- 486	4.18	0	Hydrophobic	false
C23	CD1	LEU- 489	3.95	0	Hydrophobic	false
O30	N	LEU- 497	3.16	163.91	H-Bond (Protein Donor)	false
C15	CD2	LEU- 497	3.58	0	Hydrophobic	false
C23	CB	LEU- 497	3.96	0	Hydrophobic	false
O8	NH2	ARG- 501	2.97	151.03	H-Bond (Protein Donor)	false
C28	CD2	TRP- 528	4.19	0	Hydrophobic	false
C3	CB	TRP- 528	3.86	0	Hydrophobic	false