scPDB - 4mk7 entry

Protein Data Bank Entry:

PDB ID : 4mk7

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-09-04

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:	28.554
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.967	1582.875

% Hydrophobic	% Polar
34.33	65.67
According to VolSite

Ligand :

HET Code:	28O
Formula:	C16H19NO2
Molecular weight:	257.328 g/mol
DrugBank ID:	-
Buried Surface Area:	58.92 %
Polar Surface area:	38.33 Å2

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

Mass center Coordinates

X	Y	Z
34.7885	-9.40858	17.4852

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
C12	CE1	PHE- 193	4.12	0	Hydrophobic	false
C9	CD	ARG- 200	3.75	0	Hydrophobic	false
C12	CB	ASN- 316	4.21	0	Hydrophobic	false
C4	CB	CYS- 366	4.33	0	Hydrophobic	false
C10	CB	CYS- 366	3.96	0	Hydrophobic	false
C12	SG	CYS- 366	3.61	0	Hydrophobic	false
C10	CB	SER- 368	4.08	0	Hydrophobic	false
C9	CD1	LEU- 384	4.17	0	Hydrophobic	false
C8	CB	MET- 414	4.46	0	Hydrophobic	false
C9	CE	MET- 414	4.46	0	Hydrophobic	false
C6	CE	MET- 414	3.73	0	Hydrophobic	false
C8	CZ	TYR- 415	3.9	0	Hydrophobic	false
N16	O	GLN- 446	2.71	163.97	H-Bond (Ligand Donor)	false
C9	CE1	TYR- 448	4.4	0	Hydrophobic	false
C12	CE1	TYR- 448	3.73	0	Hydrophobic	false
C3	CE1	TYR- 448	3.44	0	Hydrophobic	false
O15	N	TYR- 448	2.91	153.56	H-Bond (Protein Donor)	false