scPDB - 4jju entry

Protein Data Bank Entry:

PDB ID : 4jju

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2013-03-08

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:	31.267
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.095	351.000

% Hydrophobic	% Polar
71.15	28.85
According to VolSite

Ligand :

HET Code:	1MB
Formula:	C21H12F5N3O2
Molecular weight:	433.331 g/mol
DrugBank ID:	-
Buried Surface Area:	55.81 %
Polar Surface area:	54.79 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-23.7743	-22.1584	-16.4264

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
C14	CD2	LEU- 419	3.63	0	Hydrophobic	false
F30	CD2	LEU- 419	3.68	0	Hydrophobic	false
C16	CD1	LEU- 419	3.93	0	Hydrophobic	false
C3	CD1	LEU- 419	3.92	0	Hydrophobic	false
C3	CB	ARG- 422	4.34	0	Hydrophobic	false
F28	CD	ARG- 422	4.36	0	Hydrophobic	false
F30	CE	MET- 423	4.13	0	Hydrophobic	false
F28	CB	MET- 423	3.54	0	Hydrophobic	false
F31	CB	HIS- 475	4.2	0	Hydrophobic	false
N8	N	SER- 476	2.9	145.98	H-Bond (Protein Donor)	false
O18	N	TYR- 477	2.89	144.83	H-Bond (Protein Donor)	false
F31	CE1	TYR- 477	3.76	0	Hydrophobic	false
C13	CD1	ILE- 482	3.82	0	Hydrophobic	false
C14	CG2	ILE- 482	4.43	0	Hydrophobic	false
F19	CG2	ILE- 482	3.49	0	Hydrophobic	false
F29	CG1	VAL- 485	3.57	0	Hydrophobic	false
C25	CB	ALA- 486	4.42	0	Hydrophobic	false
F29	CB	ALA- 486	3.63	0	Hydrophobic	false
F29	CD1	LEU- 489	3.47	0	Hydrophobic	false
F30	CD1	LEU- 489	4.29	0	Hydrophobic	false
C5	CD1	LEU- 497	3.96	0	Hydrophobic	false
C16	CD2	LEU- 497	3.8	0	Hydrophobic	false
F28	CD2	TRP- 528	3.54	0	Hydrophobic	false
C4	CE3	TRP- 528	3.31	0	Hydrophobic	false
C3	CB	TRP- 528	3.97	0	Hydrophobic	false