scPDB - 2k1q entry

Protein Data Bank Entry:

PDB ID : 2k1q

Resolution : Å

Experimental Method : NMR

Deposition Date : 2008-03-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polyprotein
ID:	P90191_9HEPC
AC:	P90191
Organism:	Hepatitis C virus
Reign:	Viruses
TaxID:	11103
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.661	303.750

% Hydrophobic	% Polar
62.22	37.78
According to VolSite

Ligand :

HET Code:	GLU_LEU_IBU_OBF_FE3
Formula:	C29H39ClF2N4O9
Molecular weight:	661.091 g/mol
DrugBank ID:	-
Buried Surface Area:	48.22 %
Polar Surface area:	205.88 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
11.2596	-2.93773	-2.20567

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
CB	CG	GLN- 41	3.37	0	Hydrophobic	false
CD2	CB	GLN- 41	3.43	0	Hydrophobic	false
CB	CD1	PHE- 43	4.29	0	Hydrophobic	false
CD2	CB	PHE- 43	4.12	0	Hydrophobic	false
CD2	CB	HIS- 57	3.31	0	Hydrophobic	false
FG1	CB	LEU- 135	3.53	0	Hydrophobic	false
OE2	NZ	LYS- 136	3.7	0	Ionic (Protein Cationic)	false
CG	CD	LYS- 136	3.6	0	Hydrophobic	false
CE1	CD	LYS- 136	3.85	0	Hydrophobic	false
O	N	GLY- 137	3.33	143.56	H-Bond (Protein Donor)	false
CB	CB	SER- 139	3.97	0	Hydrophobic	false
O	N	SER- 139	3.48	147.47	H-Bond (Protein Donor)	false
FG2	CZ	PHE- 154	3.79	0	Hydrophobic	false
FG1	CE2	PHE- 154	3.84	0	Hydrophobic	false
CD1	CB	ALA- 156	4.16	0	Hydrophobic	false
N	O	ALA- 157	2.6	140.04	H-Bond (Ligand Donor)	false
O	N	ALA- 157	2.74	145.85	H-Bond (Protein Donor)	false
FG1	CB	ALA- 157	4.17	0	Hydrophobic	false
FG2	CB	ALA- 157	3.73	0	Hydrophobic	false
CD1	CG1	VAL- 158	4.27	0	Hydrophobic	false