scPDB - 3wav entry

Protein Data Bank Entry:

PDB ID : 3wav

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-05-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
ID:	ENPP2_MOUSE
AC:	Q9R1E6
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	3.1.4.39

Chains:

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

Ligand binding site composition:

B-Factor:	27.272
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.240	1221.750

% Hydrophobic	% Polar
61.60	38.40
According to VolSite

Ligand :

HET Code:	DWV
Formula:	C15H17Cl2N3OS
Molecular weight:	358.286 g/mol
DrugBank ID:	-
Buried Surface Area:	56.53 %
Polar Surface area:	64.02 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
13.5211	37.8333	14.9791

Binding mode :

What is Poseview ?

2D View
3D View

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
CAG	CB	SER- 169	4.41	0	Hydrophobic	false
CAL	CG2	THR- 209	4.28	0	Hydrophobic	false
CAL	CE1	PHE- 210	4.4	0	Hydrophobic	false
CAL	CD1	LEU- 213	3.96	0	Hydrophobic	false
SAN	CD1	LEU- 213	3.57	0	Hydrophobic	false
CLD	CB	LEU- 213	4.03	0	Hydrophobic	false
CLC	CB	LEU- 216	4.27	0	Hydrophobic	false
CLD	CB	ALA- 217	3.92	0	Hydrophobic	false
CLC	CB	ALA- 217	4.15	0	Hydrophobic	false
CLD	CZ3	TRP- 260	3.9	0	Hydrophobic	false
CAO	CB	PHE- 273	4.44	0	Hydrophobic	false
CLC	CD2	PHE- 273	4.42	0	Hydrophobic	false
CAE	CD1	PHE- 274	3.95	0	Hydrophobic	false
CLD	CZ	PHE- 274	4.11	0	Hydrophobic	false
OAB	N	TRP- 275	2.54	140.53	H-Bond (Protein Donor)	false
CAK	CG1	VAL- 277	4.38	0	Hydrophobic	false
CAF	CB	ALA- 304	3.81	0	Hydrophobic	false
CAK	CE2	TYR- 306	4.18	0	Hydrophobic	false
CAL	CZ	TYR- 306	4.09	0	Hydrophobic	false
SAN	CB	TYR- 306	4.41	0	Hydrophobic	false
CAE	CB	TYR- 306	3.44	0	Hydrophobic	false
DuAr	DuAr	TYR- 306	3.75	0	Aromatic Face/Face	false