scPDB - 3qgi entry

Protein Data Bank Entry:

PDB ID : 3qgi

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-01-24

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_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
A	100 %

Ligand binding site composition:

B-Factor:	12.553
Number of residues:	55
Including
Standard Amino Acids:	53
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.943	378.000

% Hydrophobic	% Polar
41.07	58.93
According to VolSite

Ligand :

HET Code:	33F
Formula:	C29H30F6N6O6S
Molecular weight:	704.641 g/mol
DrugBank ID:	-
Buried Surface Area:	74.7 %
Polar Surface area:	151.43 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
6.14748	37.3712	46.7618

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
C23	CG2	VAL- 179	4.07	0	Hydrophobic	false
C26	CB	VAL- 179	4.31	0	Hydrophobic	false
C24	CG	PRO- 183	4.41	0	Hydrophobic	false
C24	CE1	TYR- 191	3.88	0	Hydrophobic	false
N34	OH	TYR- 191	3.3	125.31	H-Bond (Ligand Donor)	false
C24	CD2	PHE- 193	3.7	0	Hydrophobic	false
N35	O	TYR- 195	2.99	130.3	H-Bond (Ligand Donor)	false
C4	CG	PRO- 197	4.23	0	Hydrophobic	false
F43	CB	PRO- 197	3.38	0	Hydrophobic	false
C4	CD	ARG- 200	3.65	0	Hydrophobic	false
C12	CD	ARG- 200	3.78	0	Hydrophobic	false
C24	CB	SER- 288	4.22	0	Hydrophobic	false
O36	OG	SER- 288	2.81	166.27	H-Bond (Protein Donor)	false
C24	CB	CYS- 289	4.28	0	Hydrophobic	false
C1	SG	CYS- 316	4.45	0	Hydrophobic	false
C1	SG	CYS- 366	4.35	0	Hydrophobic	false
C3	CB	CYS- 366	3.82	0	Hydrophobic	false
C28	CB	SER- 368	4.4	0	Hydrophobic	false
C4	CD2	LEU- 384	4.39	0	Hydrophobic	false
F44	CB	LEU- 384	3.97	0	Hydrophobic	false
F43	CD2	LEU- 384	3.67	0	Hydrophobic	false
C6	CG2	ILE- 413	4.11	0	Hydrophobic	false
F46	CD1	ILE- 413	3.95	0	Hydrophobic	false
F45	CG2	ILE- 413	3.61	0	Hydrophobic	false
C8	SD	MET- 414	3.95	0	Hydrophobic	false
C22	CE	MET- 414	4.3	0	Hydrophobic	false
F42	CE	MET- 414	3.71	0	Hydrophobic	false
C2	CE	MET- 414	3.87	0	Hydrophobic	false
F43	CE1	PHE- 415	4.3	0	Hydrophobic	false
F44	CE1	PHE- 415	3.32	0	Hydrophobic	false
F42	CZ	PHE- 415	3.72	0	Hydrophobic	false
F46	CD1	ILE- 447	4.22	0	Hydrophobic	false
C6	CD1	ILE- 447	3.86	0	Hydrophobic	false
C22	CG2	ILE- 447	3.91	0	Hydrophobic	false
C9	CB	TYR- 448	3.94	0	Hydrophobic	false
C21	CB	ALA- 450	4.12	0	Hydrophobic	false
C10	CB	ALA- 450	3.7	0	Hydrophobic	false
F46	CG	TYR- 452	3.4	0	Hydrophobic	false
C29	CD1	TYR- 452	3.91	0	Hydrophobic	false
F46	CD1	ILE- 454	3.22	0	Hydrophobic	false
F47	CG2	ILE- 462	4.24	0	Hydrophobic	false
C8	CD2	LEU- 466	4.11	0	Hydrophobic	false
C14	CD1	LEU- 466	3.97	0	Hydrophobic	false
C5	CB	LEU- 547	4.18	0	Hydrophobic	false
F45	CD2	LEU- 547	4.02	0	Hydrophobic	false
F47	CB	PHE- 551	3.53	0	Hydrophobic	false
C23	CZ	TYR- 555	3.77	0	Hydrophobic	false