scPDB - 2qe2 entry

Protein Data Bank Entry:

PDB ID : 2qe2

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2007-06-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polyprotein
ID:	Q99AU2_9HEPC
AC:	Q99AU2
Organism:	Hepatitis C virus subtype 1b
Reign:	Viruses
TaxID:	31647
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.767
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.532	523.125

% Hydrophobic	% Polar
36.77	63.23
According to VolSite

Ligand :

HET Code:	452
Formula:	C17H13ClFN2O4
Molecular weight:	363.748 g/mol
DrugBank ID:	DB07085
Buried Surface Area:	63.13 %
Polar Surface area:	98.33 Å2

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

Mass center Coordinates

X	Y	Z
-17.2785	-3.93492	11.3346

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
C1	CE1	PHE- 193	3.73	0	Hydrophobic	false
C5	CG	PRO- 197	4.45	0	Hydrophobic	false
CL1	CB	PRO- 197	3.67	0	Hydrophobic	false
F1	CB	PRO- 197	3.72	0	Hydrophobic	false
F1	CD	ARG- 200	3.31	0	Hydrophobic	false
C1	CB	ASN- 316	4.28	0	Hydrophobic	false
C1	SG	CYS- 366	4.08	0	Hydrophobic	false
C9	CB	CYS- 366	4.4	0	Hydrophobic	false
C8	CB	CYS- 366	3.99	0	Hydrophobic	false
CL1	CD1	LEU- 384	4.15	0	Hydrophobic	false
F1	CD1	LEU- 384	4.08	0	Hydrophobic	false
O2	NH1	ARG- 386	2.87	141.97	H-Bond (Protein Donor)	false
C14	CG	MET- 414	3.68	0	Hydrophobic	false
C5	CE	MET- 414	3.73	0	Hydrophobic	false
C9	CZ	TYR- 415	4.33	0	Hydrophobic	false
CL1	CE1	TYR- 415	3.88	0	Hydrophobic	false
C1	CE1	TYR- 448	3.53	0	Hydrophobic	false
O3	N	TYR- 448	2.63	154.62	H-Bond (Protein Donor)	false