scPDB - 4eaw entry

Protein Data Bank Entry:

PDB ID : 4eaw

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-03-22

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_HCVJ4
AC:	O92972
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	420174
EC Number:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	27.836
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.872	948.375

% Hydrophobic	% Polar
38.79	61.21
According to VolSite

Ligand :

HET Code:	0NQ
Formula:	C24H37N4O6PS
Molecular weight:	540.613 g/mol
DrugBank ID:	-
Buried Surface Area:	58.28 %
Polar Surface area:	160.02 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
26.0228	-2.085	10.0362

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
C35	CG	PRO- 197	4.45	0	Hydrophobic	false
C35	CD	ARG- 200	3.94	0	Hydrophobic	false
O16	ND2	ASN- 291	2.94	173.73	H-Bond (Protein Donor)	false
C11	CB	TYR- 316	4.04	0	Hydrophobic	false
N14	OD1	ASP- 318	3.15	144.38	H-Bond (Ligand Donor)	false
O16	N	ASP- 318	3.38	145.66	H-Bond (Protein Donor)	false
C11	CB	ASP- 319	4.42	0	Hydrophobic	false
C36	CB	CYS- 366	4.49	0	Hydrophobic	false
C10	SG	CYS- 366	4.08	0	Hydrophobic	false
C36	CB	SER- 368	3.72	0	Hydrophobic	false
C35	CD1	LEU- 384	3.82	0	Hydrophobic	false
C32	CE	MET- 414	3.94	0	Hydrophobic	false
C35	CE	MET- 414	4.24	0	Hydrophobic	false
C34	CB	MET- 414	3.93	0	Hydrophobic	false
C29	CB	MET- 414	4.1	0	Hydrophobic	false
C28	CG	MET- 414	3.65	0	Hydrophobic	false
C36	CE1	TYR- 415	4.49	0	Hydrophobic	false
C34	CE1	TYR- 415	3.61	0	Hydrophobic	false
C29	CE2	TYR- 415	3.55	0	Hydrophobic	false
C32	CE1	TYR- 448	4.22	0	Hydrophobic	false
O25	N	TYR- 448	2.74	160.51	H-Bond (Protein Donor)	false
C13	CB	SER- 556	3.99	0	Hydrophobic	false
C18	CB	SER- 556	3.89	0	Hydrophobic	false
C20	CB	SER- 556	4.16	0	Hydrophobic	false