scPDB - 3h5u entry

Protein Data Bank Entry:

PDB ID : 3h5u

Resolution :1.950 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
A	100 %

Ligand binding site composition:

B-Factor:	20.241
Number of residues:	45
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.421	587.250

% Hydrophobic	% Polar
33.33	66.67
According to VolSite

Ligand :

HET Code:	H5U
Formula:	C24H25FN3O6S2
Molecular weight:	534.600 g/mol
DrugBank ID:	-
Buried Surface Area:	63.47 %
Polar Surface area:	152.79 Å2

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

Mass center Coordinates

X	Y	Z
76.6308	44.3358	14.0364

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
C31	CZ	PHE- 193	3.93	0	Hydrophobic	false
F30	CB	PRO- 197	3.24	0	Hydrophobic	false
F30	CD	ARG- 200	3.48	0	Hydrophobic	false
C34	CG2	THR- 287	4.18	0	Hydrophobic	false
O35	ND2	ASN- 291	2.95	167.34	H-Bond (Protein Donor)	false
C12	CB	ASN- 316	3.83	0	Hydrophobic	false
O35	N	ASP- 318	3.06	136.8	H-Bond (Protein Donor)	false
C12	CB	ASP- 319	3.98	0	Hydrophobic	false
C11	SG	CYS- 366	3.77	0	Hydrophobic	false
C25	CB	CYS- 366	3.69	0	Hydrophobic	false
F30	CD2	LEU- 384	3.56	0	Hydrophobic	false
C23	CB	MET- 414	4.15	0	Hydrophobic	false
C29	CB	MET- 414	3.92	0	Hydrophobic	false
C22	CG	MET- 414	3.81	0	Hydrophobic	false
C26	CE	MET- 414	3.9	0	Hydrophobic	false
C27	CE	MET- 414	3.64	0	Hydrophobic	false
C23	CE2	TYR- 415	3.67	0	Hydrophobic	false
C22	CD1	ILE- 447	3.97	0	Hydrophobic	false
O7	N	TYR- 448	2.68	171.33	H-Bond (Protein Donor)	false
C31	CB	SER- 556	4.1	0	Hydrophobic	false
C34	CB	SER- 556	4.08	0	Hydrophobic	false