scPDB - 2hai entry

Protein Data Bank Entry:

PDB ID : 2hai

Resolution :1.580 Å

Experimental Method : X-ray

Deposition Date : 2006-06-12

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:	23.150
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.351	270.000

% Hydrophobic	% Polar
60.00	40.00
According to VolSite

Ligand :

HET Code:	PFI
Formula:	C21H26FO4
Molecular weight:	361.427 g/mol
DrugBank ID:	DB08390
Buried Surface Area:	54.55 %
Polar Surface area:	58.59 Å2

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

Mass center Coordinates

X	Y	Z
41.1188	13.0745	56.9953

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
C18	CD2	LEU- 419	3.66	0	Hydrophobic	false
C19	CD1	LEU- 419	3.62	0	Hydrophobic	false
C15	CB	ARG- 422	3.84	0	Hydrophobic	false
F26	CE	MET- 423	3.21	0	Hydrophobic	false
C18	SD	MET- 423	3.81	0	Hydrophobic	false
C14	CB	MET- 423	3.76	0	Hydrophobic	false
C6	CB	HIS- 475	4.28	0	Hydrophobic	false
O9	N	SER- 476	2.82	168.01	H-Bond (Protein Donor)	false
C12	CD1	TYR- 477	4.31	0	Hydrophobic	false
C6	CE1	TYR- 477	3.81	0	Hydrophobic	false
C17	CE1	TYR- 477	4.05	0	Hydrophobic	false
C20	CD1	ILE- 482	4.31	0	Hydrophobic	false
C21	CG2	ILE- 482	3.87	0	Hydrophobic	false
C25	CG2	ILE- 482	3.82	0	Hydrophobic	false
C2	CG1	VAL- 485	4.18	0	Hydrophobic	false
C2	CB	ALA- 486	3.7	0	Hydrophobic	false
F26	CD1	LEU- 489	4.31	0	Hydrophobic	false
C11	CD2	LEU- 497	3.98	0	Hydrophobic	false
C13	CD1	LEU- 497	4.23	0	Hydrophobic	false
F26	CB	LEU- 497	3.55	0	Hydrophobic	false
C18	CD2	LEU- 497	3.96	0	Hydrophobic	false
O10	NH2	ARG- 501	3.4	160.46	H-Bond (Protein Donor)	false
C13	CE3	TRP- 528	3.81	0	Hydrophobic	false
C16	CB	TRP- 528	3.91	0	Hydrophobic	false
C14	CD2	TRP- 528	3.79	0	Hydrophobic	false