scPDB - 2gir entry

Protein Data Bank Entry:

PDB ID : 2gir

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-03-29

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
B	100 %

Ligand binding site composition:

B-Factor:	31.695
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.617	546.750

% Hydrophobic	% Polar
69.14	30.86
According to VolSite

Ligand :

HET Code:	NN3
Formula:	C22H26NO3S
Molecular weight:	384.512 g/mol
DrugBank ID:	DB08279
Buried Surface Area:	53.59 %
Polar Surface area:	88.68 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
8.70952	19.2709	-9.72537

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	CD1	LEU- 419	4.29	0	Hydrophobic	false
S9	CD2	LEU- 419	3.79	0	Hydrophobic	false
C21	CD2	LEU- 419	3.6	0	Hydrophobic	false
C3	CD1	LEU- 419	3.86	0	Hydrophobic	false
C7	CB	ARG- 422	3.63	0	Hydrophobic	false
C7	CB	MET- 423	4.2	0	Hydrophobic	false
C3	CB	MET- 423	4.43	0	Hydrophobic	false
C18	SD	MET- 423	4.12	0	Hydrophobic	false
C6	CB	HIS- 475	4.32	0	Hydrophobic	false
O25	N	SER- 476	2.83	142.7	H-Bond (Protein Donor)	false
O26	N	TYR- 477	2.63	161.86	H-Bond (Protein Donor)	false
C5	CE1	TYR- 477	3.88	0	Hydrophobic	false
S9	CG1	ILE- 482	3.83	0	Hydrophobic	false
C21	CG2	ILE- 482	3.74	0	Hydrophobic	false
C20	CB	ALA- 486	3.99	0	Hydrophobic	false
C19	CD1	LEU- 489	4.36	0	Hydrophobic	false
C24	CD2	LEU- 497	3.8	0	Hydrophobic	false
C2	CD1	LEU- 497	3.95	0	Hydrophobic	false
C17	CB	LEU- 497	4.06	0	Hydrophobic	false
C5	CB	TRP- 528	4.41	0	Hydrophobic	false
C7	CD2	TRP- 528	3.64	0	Hydrophobic	false
C4	CE3	TRP- 528	3.63	0	Hydrophobic	false