scPDB - 3mww entry

Protein Data Bank Entry:

PDB ID : 3mww

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-05-06

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_HCVJ4
AC:	O92972
Organism:	Hepatitis C virus genotype 1b
Reign:	Viruses
TaxID:	420174
EC Number:	2.7.7.48

Chains:

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

Ligand binding site composition:

B-Factor:	63.401
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.939	280.125

% Hydrophobic	% Polar
66.27	33.73
According to VolSite

Ligand :

HET Code:	BIW
Formula:	C27H28N2O6
Molecular weight:	476.521 g/mol
DrugBank ID:	-
Buried Surface Area:	42.78 %
Polar Surface area:	118.64 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-27.4393	-14.1209	-29.8584

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
O34	N	MET- 36	3.37	159.8	H-Bond (Protein Donor)	false
C12	CD2	LEU- 392	4.22	0	Hydrophobic	false
C13	CB	ALA- 395	4.06	0	Hydrophobic	false
C15	CB	ALA- 396	3.87	0	Hydrophobic	false
C12	CG2	ILE- 424	4.18	0	Hydrophobic	false
C13	CD2	LEU- 425	4.01	0	Hydrophobic	false
C13	CB	HIS- 428	4.4	0	Hydrophobic	false
C13	CE2	PHE- 429	4.13	0	Hydrophobic	false
C5	CG1	VAL- 494	4.42	0	Hydrophobic	false
C11	CG2	VAL- 494	4.25	0	Hydrophobic	false
C24	CG2	VAL- 494	4.19	0	Hydrophobic	false
C3	CG2	VAL- 494	4.03	0	Hydrophobic	false
C1	CG	PRO- 495	4.2	0	Hydrophobic	false
O22	NH2	ARG- 503	2.83	134.21	H-Bond (Protein Donor)	false
O22	NH1	ARG- 503	2.6	146.89	H-Bond (Protein Donor)	false
O22	CZ	ARG- 503	3.12	0	Ionic (Protein Cationic)	false