scPDB - 4b74 entry

Protein Data Bank Entry:

PDB ID : 4b74

Resolution :2.180 Å

Experimental Method : X-ray

Deposition Date : 2012-08-16

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:	3.4.21.98

Chains:

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

Ligand binding site composition:

B-Factor:	33.054
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.684	627.750

% Hydrophobic	% Polar
31.18	68.82
According to VolSite

Ligand :

HET Code:	1LH
Formula:	C21H29ClFN3O2
Molecular weight:	409.925 g/mol
DrugBank ID:	-
Buried Surface Area:	70.68 %
Polar Surface area:	82.58 Å2

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

Mass center Coordinates

X	Y	Z
45.9943	4.80121	-38.2872

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
CL2	CD2	TYR- 56	4.16	0	Hydrophobic	false
CL2	CB	HIS- 57	3.79	0	Hydrophobic	false
C1	CB	ASP- 81	4.36	0	Hydrophobic	false
C24	CB	ASP- 81	3.62	0	Hydrophobic	false
C1	CD	ARG- 155	3.99	0	Hydrophobic	false
CL2	SD	MET- 485	3.58	0	Hydrophobic	false
C30	CB	MET- 485	3.92	0	Hydrophobic	false
C10	CD2	LEU- 517	3.73	0	Hydrophobic	false
N14	O	LEU- 517	3.01	169.3	H-Bond (Ligand Donor)	false
N17	O	THR- 519	2.81	136.19	H-Bond (Ligand Donor)	false
N17	O	LEU- 522	2.82	135.34	H-Bond (Ligand Donor)	false
N17	O	PRO- 523	3.19	136.82	H-Bond (Ligand Donor)	false
CL2	CG2	VAL- 524	3.85	0	Hydrophobic	false
C29	CG2	VAL- 524	4.21	0	Hydrophobic	false
C22	CB	VAL- 524	3.73	0	Hydrophobic	false
C23	CG2	VAL- 524	3.51	0	Hydrophobic	false
N5	O	CYS- 525	2.95	128.97	H-Bond (Ligand Donor)	false
O13	N	CYS- 525	3.16	159.7	H-Bond (Protein Donor)	false
F35	CG	GLN- 526	4.1	0	Hydrophobic	false
C32	CG	GLN- 526	3.93	0	Hydrophobic	false
C28	CG	GLN- 526	3.6	0	Hydrophobic	false
C10	CB	ASP- 527	4.07	0	Hydrophobic	false
C32	CG2	VAL- 630	4.36	0	Hydrophobic	false
C33	CG1	VAL- 630	3.83	0	Hydrophobic	false
N5	O	HOH- 2284	2.79	160.1	H-Bond (Ligand Donor)	false