scPDB - 3h5s entry

Protein Data Bank Entry:

PDB ID : 3h5s

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-04-22

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_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:	15.404
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.377	533.250

% Hydrophobic	% Polar
34.18	65.82
According to VolSite

Ligand :

HET Code:	H5S
Formula:	C27H29FN3O6S2
Molecular weight:	574.664 g/mol
DrugBank ID:	-
Buried Surface Area:	60.66 %
Polar Surface area:	144.01 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	5
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
33.4068	-8.47436	14.0974

Binding mode :

What is Poseview ?

2D View
3D View

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	CZ	PHE- 193	4.16	0	Hydrophobic	false
F28	CB	PRO- 197	3.69	0	Hydrophobic	false
C29	CB	PRO- 197	3.62	0	Hydrophobic	false
C10	CG	PRO- 197	4.41	0	Hydrophobic	false
F28	CD	ARG- 200	3.32	0	Hydrophobic	false
C39	CG2	THR- 287	4.08	0	Hydrophobic	false
O37	ND2	ASN- 291	2.87	169.9	H-Bond (Protein Donor)	false
O37	N	ASP- 318	3.43	143.79	H-Bond (Protein Donor)	false
C21	CB	ASP- 319	4.2	0	Hydrophobic	false
C32	CB	ASP- 319	3.9	0	Hydrophobic	false
C12	CB	CYS- 366	3.87	0	Hydrophobic	false
C20	SG	CYS- 366	4.11	0	Hydrophobic	false
C29	CB	LEU- 384	3.74	0	Hydrophobic	false
F28	CD1	LEU- 384	3.57	0	Hydrophobic	false
C8	CB	MET- 414	4.06	0	Hydrophobic	false
C27	CB	MET- 414	4.13	0	Hydrophobic	false
C29	CB	MET- 414	4.48	0	Hydrophobic	false
C11	CE	MET- 414	3.87	0	Hydrophobic	false
C26	CG	MET- 414	3.78	0	Hydrophobic	false
C10	CE	MET- 414	3.75	0	Hydrophobic	false
C27	CE2	TYR- 415	3.86	0	Hydrophobic	false
C29	CE1	TYR- 415	4.28	0	Hydrophobic	false
O13	N	TYR- 448	2.8	161.86	H-Bond (Protein Donor)	false
C35	CB	SER- 556	3.8	0	Hydrophobic	false
C39	CB	SER- 556	4.01	0	Hydrophobic	false