scPDB - 4ju6 entry

Protein Data Bank Entry:

PDB ID : 4ju6

Resolution :2.200 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
A	100 %

Ligand binding site composition:

B-Factor:	32.566
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.978	452.250

% Hydrophobic	% Polar
63.43	36.57
According to VolSite

Ligand :

HET Code:	1O6
Formula:	C24H28NO4
Molecular weight:	394.483 g/mol
DrugBank ID:	-
Buried Surface Area:	49.53 %
Polar Surface area:	69.67 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-23.5452	50.6381	55.9103

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
C6	CD1	LEU- 419	4.34	0	Hydrophobic	false
C28	CD1	LEU- 419	4.1	0	Hydrophobic	false
C4	CD1	LEU- 419	3.85	0	Hydrophobic	false
C13	CD2	LEU- 419	4.11	0	Hydrophobic	false
C26	CD2	LEU- 419	3.58	0	Hydrophobic	false
C28	CB	ARG- 422	3.66	0	Hydrophobic	false
C4	CB	MET- 423	4.46	0	Hydrophobic	false
C25	SD	MET- 423	4.21	0	Hydrophobic	false
C28	CB	MET- 423	3.99	0	Hydrophobic	false
C1	CB	HIS- 475	4.42	0	Hydrophobic	false
O19	N	SER- 476	2.79	136.34	H-Bond (Protein Donor)	false
O18	N	TYR- 477	2.98	149.9	H-Bond (Protein Donor)	false
C2	CE1	TYR- 477	4	0	Hydrophobic	false
C13	CD1	ILE- 482	3.62	0	Hydrophobic	false
C21	CG2	ILE- 482	3.7	0	Hydrophobic	false
C25	CG1	VAL- 485	3.9	0	Hydrophobic	false
C23	CB	ALA- 486	3.61	0	Hydrophobic	false
C24	CD1	LEU- 489	3.79	0	Hydrophobic	false
C4	CD1	LEU- 497	3.95	0	Hydrophobic	false
C16	CD2	LEU- 497	3.46	0	Hydrophobic	false
C2	CB	TRP- 528	4.23	0	Hydrophobic	false
C28	CD2	TRP- 528	3.63	0	Hydrophobic	false
C3	CE3	TRP- 528	3.51	0	Hydrophobic	false