scPDB - 3e51 entry

Protein Data Bank Entry:

PDB ID : 3e51

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2008-08-12

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:	35.228
Number of residues:	47
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.220	573.750

% Hydrophobic	% Polar
35.88	64.12
According to VolSite

Ligand :

HET Code:	N35
Formula:	C21H27N6O6S2
Molecular weight:	523.606 g/mol
DrugBank ID:	-
Buried Surface Area:	62.1 %
Polar Surface area:	180.42 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	4
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
52.7971	-8.12857	51.1313

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
C16	CG	PRO- 197	4.01	0	Hydrophobic	false
C17	CD	ARG- 200	3.92	0	Hydrophobic	false
C16	CD	ARG- 200	4.32	0	Hydrophobic	false
C18	CG2	THR- 287	4.34	0	Hydrophobic	false
O31	ND2	ASN- 291	2.82	166.97	H-Bond (Protein Donor)	false
C1	CB	ASN- 316	4.11	0	Hydrophobic	false
O31	N	ASP- 318	3.28	135.62	H-Bond (Protein Donor)	false
N27	OD1	ASP- 318	2.84	152.13	H-Bond (Ligand Donor)	false
C2	CB	ASP- 319	4.19	0	Hydrophobic	false
C1	SG	CYS- 366	4.12	0	Hydrophobic	false
C17	CB	CYS- 366	3.6	0	Hydrophobic	false
C20	CB	CYS- 366	4.01	0	Hydrophobic	false
C19	CB	SER- 368	4.29	0	Hydrophobic	false
C16	CD2	LEU- 384	3.65	0	Hydrophobic	false
C16	CE	MET- 414	3.97	0	Hydrophobic	false
C15	CG	MET- 414	3.61	0	Hydrophobic	false
C15	CE2	TYR- 415	4.05	0	Hydrophobic	false
C20	CZ	TYR- 415	4.31	0	Hydrophobic	false
O33	N	TYR- 448	2.82	144.66	H-Bond (Protein Donor)	false
C17	CE1	TYR- 448	3.85	0	Hydrophobic	false
C18	CB	SER- 556	3.88	0	Hydrophobic	false
C3	CB	SER- 556	3.95	0	Hydrophobic	false