scPDB - 3ske entry

Protein Data Bank Entry:

PDB ID : 3ske

Resolution :1.970 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:	26.231
Number of residues:	41
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.437	772.875

% Hydrophobic	% Polar
33.62	66.38
According to VolSite

Ligand :

HET Code:	054
Formula:	C22H13F3N5O4S
Molecular weight:	500.430 g/mol
DrugBank ID:	-
Buried Surface Area:	60.37 %
Polar Surface area:	161.62 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
24.8081	45.1756	45.2116

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
C13	CE1	PHE- 193	3.84	0	Hydrophobic	false
F32	CB	PRO- 197	3.46	0	Hydrophobic	false
F34	CB	PRO- 197	4.35	0	Hydrophobic	false
F32	CD	ARG- 200	4.16	0	Hydrophobic	false
C2	CD	ARG- 200	3.8	0	Hydrophobic	false
C16	CB	ASN- 316	3.36	0	Hydrophobic	false
C20	CB	CYS- 366	3.72	0	Hydrophobic	false
C3	CB	CYS- 366	3.61	0	Hydrophobic	false
C14	SG	CYS- 366	3.51	0	Hydrophobic	false
F33	CB	SER- 368	3.64	0	Hydrophobic	false
F33	CB	LEU- 384	3.57	0	Hydrophobic	false
F32	CD1	LEU- 384	3.48	0	Hydrophobic	false
S31	CB	SER- 407	4.1	0	Hydrophobic	false
F34	CB	MET- 414	3.72	0	Hydrophobic	false
C4	CE	MET- 414	3.54	0	Hydrophobic	false
F33	CE1	TYR- 415	3.43	0	Hydrophobic	false
F34	CZ	TYR- 415	3.28	0	Hydrophobic	false
N23	O	GLN- 446	2.79	153.09	H-Bond (Ligand Donor)	false
C13	CE1	TYR- 448	3.93	0	Hydrophobic	false
O26	N	TYR- 448	2.76	171.73	H-Bond (Protein Donor)	false
O25	O	HOH- 728	2.97	145.23	H-Bond (Protein Donor)	false