scPDB - 3qge entry

Protein Data Bank Entry:

PDB ID : 3qge

Resolution :3.000 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_HCVCO
AC:	Q9WMX2
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	333284
EC Number:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	42.728
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.182	246.375

% Hydrophobic	% Polar
75.34	24.66
According to VolSite

Ligand :

HET Code:	23E
Formula:	C38H37N4O5
Molecular weight:	629.724 g/mol
DrugBank ID:	-
Buried Surface Area:	42.89 %
Polar Surface area:	132.35 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	7
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
14.0233	2.31598	99.9281

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
C34	CD2	LEU- 392	3.93	0	Hydrophobic	false
C40	CB	LEU- 392	3.84	0	Hydrophobic	false
C41	CB	ALA- 393	4.2	0	Hydrophobic	false
C35	CB	ALA- 395	3.61	0	Hydrophobic	false
C31	CB	ALA- 396	4.29	0	Hydrophobic	false
C41	CB	ALA- 396	3.73	0	Hydrophobic	false
C36	CG2	THR- 399	3.94	0	Hydrophobic	false
C33	CG2	ILE- 424	3.76	0	Hydrophobic	false
C34	CD2	LEU- 425	4.07	0	Hydrophobic	false
C35	CB	HIS- 428	4.07	0	Hydrophobic	false
C35	CE2	PHE- 429	3.74	0	Hydrophobic	false
C36	CZ	PHE- 429	4.12	0	Hydrophobic	false
C39	CB	LEU- 492	4.32	0	Hydrophobic	false
C42	CB	LEU- 492	4.41	0	Hydrophobic	false
C40	CD1	LEU- 492	3.57	0	Hydrophobic	false
C27	CG2	VAL- 494	4.26	0	Hydrophobic	false
C28	CG1	VAL- 494	4.36	0	Hydrophobic	false
C33	CG1	VAL- 494	4.35	0	Hydrophobic	false
C44	CG2	VAL- 494	3.93	0	Hydrophobic	false
C39	CG2	VAL- 494	3.53	0	Hydrophobic	false
C22	CG	PRO- 495	4.01	0	Hydrophobic	false
C7	CB	PRO- 495	3.53	0	Hydrophobic	false
O15	NE	ARG- 498	3.3	136.17	H-Bond (Protein Donor)	false
O15	CZ	ARG- 498	3.98	0	Ionic (Protein Cationic)	false
C8	CG2	VAL- 499	3.79	0	Hydrophobic	false
O6	NH2	ARG- 503	3.33	126.55	H-Bond (Protein Donor)	false
O38	NH1	ARG- 503	2.94	145.14	H-Bond (Protein Donor)	false
O38	NH2	ARG- 503	2.93	145.84	H-Bond (Protein Donor)	false