scPDB - 4ih7 entry

Protein Data Bank Entry:

PDB ID : 4ih7

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-12-18

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:	34.830
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.962	1019.250

% Hydrophobic	% Polar
38.41	61.59
According to VolSite

Ligand :

HET Code:	1ER
Formula:	C15H17NO
Molecular weight:	227.302 g/mol
DrugBank ID:	-
Buried Surface Area:	58.05 %
Polar Surface area:	29.1 Å2

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

Mass center Coordinates

X	Y	Z
34.0021	-7.97741	8.32359

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
C3	CB	PRO- 197	4.43	0	Hydrophobic	false
C2	CD	ARG- 200	4.13	0	Hydrophobic	false
C	CD	ARG- 200	3.55	0	Hydrophobic	false
C2	CB	CYS- 366	3.78	0	Hydrophobic	false
C5	CB	CYS- 366	3.91	0	Hydrophobic	false
C2	CB	SER- 368	3.8	0	Hydrophobic	false
C3	CD1	LEU- 384	3.98	0	Hydrophobic	false
C14	CE	MET- 414	3.77	0	Hydrophobic	false
C3	CE1	TYR- 415	4.21	0	Hydrophobic	false
N	O	GLN- 446	2.8	159.1	H-Bond (Ligand Donor)	false
O	N	TYR- 448	2.8	165.58	H-Bond (Protein Donor)	false
C	CE1	TYR- 448	4.1	0	Hydrophobic	false