scPDB - 2xwy entry

Protein Data Bank Entry:

PDB ID : 2xwy

Resolution :2.530 Å

Experimental Method : X-ray

Deposition Date : 2010-11-06

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_HCVBK
AC:	P26663
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	11105
EC Number:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	71.350
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.355	276.750

% Hydrophobic	% Polar
74.39	25.61
According to VolSite

Ligand :

HET Code:	IB8
Formula:	C29H37N3O3
Molecular weight:	475.622 g/mol
DrugBank ID:	-
Buried Surface Area:	46.71 %
Polar Surface area:	61.97 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
28.1157	11.5994	5.51454

Binding mode :

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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
C14	CE	MET- 36	4.21	0	Hydrophobic	false
C13	CG1	VAL- 37	3.35	0	Hydrophobic	false
C20	CD2	LEU- 392	3.94	0	Hydrophobic	false
C12	CB	LEU- 392	4.47	0	Hydrophobic	false
C19	CB	ALA- 395	3.89	0	Hydrophobic	false
C18	CB	ALA- 396	4.12	0	Hydrophobic	false
C14	CB	ALA- 396	3.48	0	Hydrophobic	false
C20	CG2	ILE- 424	3.58	0	Hydrophobic	false
C20	CD2	LEU- 425	4.13	0	Hydrophobic	false
C21	CB	HIS- 428	3.9	0	Hydrophobic	false
C19	CZ	PHE- 429	3.97	0	Hydrophobic	false
C13	CD2	LEU- 492	4.49	0	Hydrophobic	false
C12	CB	LEU- 492	3.93	0	Hydrophobic	false
C11	CG1	VAL- 494	3.65	0	Hydrophobic	false
C1	CB	VAL- 494	3.88	0	Hydrophobic	false
C5	CG	PRO- 495	3.99	0	Hydrophobic	false
O1	NH2	ARG- 503	2.69	143.15	H-Bond (Protein Donor)	false
O1	NH1	ARG- 503	3.12	127.21	H-Bond (Protein Donor)	false
O1	CZ	ARG- 503	3.3	0	Ionic (Protein Cationic)	false