scPDB - 2qe5 entry

Protein Data Bank Entry:

PDB ID : 2qe5

Resolution :2.600 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:	30.578
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.525	344.250

% Hydrophobic	% Polar
46.08	53.92
According to VolSite

Ligand :

HET Code:	617
Formula:	C15H11ClNO4
Molecular weight:	304.705 g/mol
DrugBank ID:	DB07185
Buried Surface Area:	62.26 %
Polar Surface area:	78.46 Å2

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

Mass center Coordinates

X	Y	Z
2.81562	73.6289	145.627

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
CL1	CB	PRO- 197	3.93	0	Hydrophobic	false
CL1	CD	ARG- 200	3.49	0	Hydrophobic	false
C9	CB	CYS- 366	4.25	0	Hydrophobic	false
C15	CB	CYS- 366	3.69	0	Hydrophobic	false
C12	CD1	LEU- 384	3.57	0	Hydrophobic	false
O3	NH1	ARG- 386	2.88	126.53	H-Bond (Protein Donor)	false
C2	CB	ASN- 411	4.39	0	Hydrophobic	false
C6	CG	MET- 414	3.51	0	Hydrophobic	false
C13	CE	MET- 414	3.54	0	Hydrophobic	false
O1	N	TYR- 448	2.63	162.94	H-Bond (Protein Donor)	false
CL1	CZ	TYR- 448	4.48	0	Hydrophobic	false