scPDB - 3frz entry

Protein Data Bank Entry:

PDB ID : 3frz

Resolution :1.860 Å

Experimental Method : X-ray

Deposition Date : 2009-01-08

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:	28.407
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.032	266.625

% Hydrophobic	% Polar
56.96	43.04
According to VolSite

Ligand :

HET Code:	AG0
Formula:	C29H36N5O3
Molecular weight:	502.628 g/mol
DrugBank ID:	DB11878
Buried Surface Area:	48.08 %
Polar Surface area:	105.33 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	5
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
42.7252	14.1189	53.7351

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
C11	CB	ALA- 376	4.28	0	Hydrophobic	false
C22	CD2	LEU- 419	4.41	0	Hydrophobic	false
C28	CD1	LEU- 419	3.88	0	Hydrophobic	false
C35	CD1	LEU- 419	4.38	0	Hydrophobic	false
C24	CB	LEU- 419	4.39	0	Hydrophobic	false
C25	CB	ARG- 422	3.73	0	Hydrophobic	false
C28	SD	MET- 423	4.49	0	Hydrophobic	false
C34	SD	MET- 423	4.14	0	Hydrophobic	false
C24	CB	MET- 423	3.76	0	Hydrophobic	false
O19	N	SER- 476	2.96	163.64	H-Bond (Protein Donor)	false
C22	CD1	TYR- 477	4.31	0	Hydrophobic	false
C26	CE1	TYR- 477	3.96	0	Hydrophobic	false
C29	CG1	ILE- 482	4.47	0	Hydrophobic	false
C30	CD1	ILE- 482	4.15	0	Hydrophobic	false
C35	CG2	ILE- 482	4.22	0	Hydrophobic	false
C36	CG2	ILE- 482	3.93	0	Hydrophobic	false
C35	CG1	VAL- 485	3.99	0	Hydrophobic	false
C35	CB	ALA- 486	4.24	0	Hydrophobic	false
C21	CD2	LEU- 497	4.1	0	Hydrophobic	false
C34	CB	LEU- 497	4.03	0	Hydrophobic	false
C37	CD2	LEU- 497	4.38	0	Hydrophobic	false
C29	CD2	LEU- 497	3.94	0	Hydrophobic	false
O20	NH1	ARG- 501	3.07	149.62	H-Bond (Protein Donor)	false
O20	NH2	ARG- 501	3.19	143.38	H-Bond (Protein Donor)	false
C14	CE3	TRP- 528	4.21	0	Hydrophobic	false
C23	CE3	TRP- 528	3.99	0	Hydrophobic	false
C26	CB	TRP- 528	3.94	0	Hydrophobic	false
C24	CD2	TRP- 528	3.8	0	Hydrophobic	false