scPDB - 3hkw entry

Protein Data Bank Entry:

PDB ID : 3hkw

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2009-05-26

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_HCV1
AC:	P26664
Organism:	Hepatitis C virus genotype 1a
Reign:	Viruses
TaxID:	11104
EC Number:	2.7.7.48

Chains:

Chain Name:	Percentage of Residues within binding site
C	100 %

Ligand binding site composition:

B-Factor:	12.897
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.912	1491.750

% Hydrophobic	% Polar
32.35	67.65
According to VolSite

Ligand :

HET Code:	IX6
Formula:	C30H32FN3O6S
Molecular weight:	581.655 g/mol
DrugBank ID:	-
Buried Surface Area:	53.18 %
Polar Surface area:	130.35 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
14.5521	-41.9611	15.9585

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
F41	CE1	PHE- 193	3.25	0	Hydrophobic	false
C28	CB	PRO- 197	4.48	0	Hydrophobic	false
C22	CD	ARG- 200	3.76	0	Hydrophobic	false
F41	SG	CYS- 366	4.45	0	Hydrophobic	false
C22	CB	CYS- 366	4.25	0	Hydrophobic	false
C2	CB	CYS- 366	3.76	0	Hydrophobic	false
C19	CB	CYS- 366	3.5	0	Hydrophobic	false
C20	CB	CYS- 366	3.51	0	Hydrophobic	false
O29	OG	SER- 367	2.73	157.36	H-Bond (Ligand Donor)	false
C1	CB	SER- 367	4.27	0	Hydrophobic	false
C22	CB	SER- 368	4.04	0	Hydrophobic	false
C22	CD1	LEU- 384	4.25	0	Hydrophobic	false
C28	CD1	LEU- 384	3.97	0	Hydrophobic	false
C25	CB	SER- 407	4.3	0	Hydrophobic	false
C24	CG	MET- 414	3.88	0	Hydrophobic	false
C28	CB	MET- 414	4.38	0	Hydrophobic	false
C18	CE	MET- 414	4.35	0	Hydrophobic	false
C28	CE1	PHE- 415	3.65	0	Hydrophobic	false
C13	CB	GLU- 446	4.42	0	Hydrophobic	false
F41	CD1	TYR- 448	3.54	0	Hydrophobic	false
O30	N	TYR- 448	2.95	150.99	H-Bond (Protein Donor)	false
O31	N	GLY- 449	3.01	149.06	H-Bond (Protein Donor)	false
C39	CB	SER- 556	3.83	0	Hydrophobic	false
N38	OG	SER- 556	3.43	129.4	H-Bond (Protein Donor)	false
O36	OG	SER- 556	3.36	173.22	H-Bond (Protein Donor)	false
O29	O	HOH- 884	2.69	179.96	H-Bond (Protein Donor)	false