scPDB - 4i31 entry

Protein Data Bank Entry:

PDB ID : 4i31

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2012-11-23

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_HCVJA
AC:	P26662
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	11116
EC Number:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	35.477
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.182	246.375

% Hydrophobic	% Polar
42.47	57.53
According to VolSite

Ligand :

HET Code:	1BV
Formula:	C41H51N7O9S
Molecular weight:	817.950 g/mol
DrugBank ID:	-
Buried Surface Area:	50.21 %
Polar Surface area:	208.52 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	7
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
59.2484	6.48853	7.50519

Binding mode :

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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
C1	CB	GLN- 41	3.62	0	Hydrophobic	false
C1	CD1	PHE- 43	3.69	0	Hydrophobic	false
C54	CD2	TYR- 56	3.33	0	Hydrophobic	false
N7	NE2	HIS- 57	3.15	144.52	H-Bond (Ligand Donor)	false
C43	CB	HIS- 57	4.06	0	Hydrophobic	false
C54	CG1	VAL- 78	3.88	0	Hydrophobic	false
C53	CB	ASP- 81	4.11	0	Hydrophobic	false
C58	CB	ASP- 81	3.99	0	Hydrophobic	false
C30	CG1	VAL- 132	4.32	0	Hydrophobic	false
C29	CG1	VAL- 132	3.49	0	Hydrophobic	false
C13	CB	LEU- 135	4.02	0	Hydrophobic	false
C30	CG	LYS- 136	4.09	0	Hydrophobic	false
C14	CG	LYS- 136	3.63	0	Hydrophobic	false
O5	N	GLY- 137	2.86	142.18	H-Bond (Protein Donor)	false
O9	N	GLY- 137	3.04	133.3	H-Bond (Protein Donor)	false
O6	OG	SER- 139	2.74	173.11	H-Bond (Protein Donor)	false
O6	N	SER- 139	3.48	139.61	H-Bond (Protein Donor)	false
C11	CB	SER- 139	3.94	0	Hydrophobic	false
C11	CZ	PHE- 154	3.31	0	Hydrophobic	false
N15	O	ARG- 155	2.88	173.76	H-Bond (Ligand Donor)	false
C48	CG	ARG- 155	4.33	0	Hydrophobic	false
C51	CD	ARG- 155	3.68	0	Hydrophobic	false
C48	CB	ALA- 156	3.64	0	Hydrophobic	false
O24	N	ALA- 157	2.92	154.41	H-Bond (Protein Donor)	false
C29	CB	ALA- 157	4.49	0	Hydrophobic	false
C14	CB	ALA- 157	4.14	0	Hydrophobic	false
N31	O	ALA- 157	2.98	165.5	H-Bond (Ligand Donor)	false
C26	SG	CYS- 159	4.13	0	Hydrophobic	false
C28	SG	CYS- 159	4.19	0	Hydrophobic	false