scPDB - 3ska entry

Protein Data Bank Entry:

PDB ID : 3ska

Resolution :1.730 Å

Experimental Method : X-ray

Deposition Date : 2011-06-22

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:	21.801
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.085	1360.125

% Hydrophobic	% Polar
40.20	59.80
According to VolSite

Ligand :

HET Code:	053
Formula:	C21H14F3N4O3
Molecular weight:	427.356 g/mol
DrugBank ID:	-
Buried Surface Area:	61.39 %
Polar Surface area:	113.07 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
25.0024	44.5329	45.0255

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
C24	CE1	PHE- 193	3.86	0	Hydrophobic	false
F27	CB	PRO- 197	3.42	0	Hydrophobic	false
F27	CD	ARG- 200	4.04	0	Hydrophobic	false
C14	CD	ARG- 200	3.71	0	Hydrophobic	false
C12	CB	ASN- 316	3.59	0	Hydrophobic	false
C8	CB	CYS- 366	3.7	0	Hydrophobic	false
C15	CB	CYS- 366	3.54	0	Hydrophobic	false
C7	SG	CYS- 366	3.55	0	Hydrophobic	false
F28	CB	SER- 368	3.55	0	Hydrophobic	false
F28	CB	LEU- 384	3.39	0	Hydrophobic	false
F27	CD1	LEU- 384	3.27	0	Hydrophobic	false
F29	CB	MET- 414	3.82	0	Hydrophobic	false
C16	CE	MET- 414	3.6	0	Hydrophobic	false
F29	CE1	TYR- 415	3.28	0	Hydrophobic	false
N5	O	GLN- 446	2.87	168.47	H-Bond (Ligand Donor)	false
C24	CE1	TYR- 448	3.93	0	Hydrophobic	false
O30	N	TYR- 448	2.73	173.35	H-Bond (Protein Donor)	false