scPDB - 3kr8 entry

Protein Data Bank Entry:

PDB ID : 3kr8

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-11-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.850	7.920	7.920	0.080	8.000	2

List of CHEMBLId :

CHEMBL1086580

Binding Site :

Uniprot Annotation

Name:	Tankyrase-2
ID:	TNKS2_HUMAN
AC:	Q9H2K2
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.30

Chains:

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

Ligand binding site composition:

B-Factor:	10.724
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.751	766.125

% Hydrophobic	% Polar
46.70	53.30
According to VolSite

Ligand :

HET Code:	XAV
Formula:	C14H11F3N2OS
Molecular weight:	312.310 g/mol
DrugBank ID:	-
Buried Surface Area:	77.62 %
Polar Surface area:	71.31 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
38.9636	-11.7503	-11.3929

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
N1	O	GLY- 1032	2.81	159.08	H-Bond (Ligand Donor)	false
O6	N	GLY- 1032	2.79	156.7	H-Bond (Protein Donor)	false
CAG	CB	SER- 1033	4.07	0	Hydrophobic	false
FAD	CG	PRO- 1034	3.69	0	Hydrophobic	false
FAC	CE2	PHE- 1035	3.33	0	Hydrophobic	false
CAJ	CD1	TYR- 1050	4.31	0	Hydrophobic	false
CAF	CB	TYR- 1050	3.52	0	Hydrophobic	false
CAK	CB	TYR- 1060	4.47	0	Hydrophobic	false
CAJ	CB	TYR- 1060	3.35	0	Hydrophobic	false
CAK	CB	ALA- 1062	3.61	0	Hydrophobic	false
CAK	CG	LYS- 1067	4.35	0	Hydrophobic	false
CAI	CG	LYS- 1067	4.1	0	Hydrophobic	false
O6	OG	SER- 1068	2.72	167.21	H-Bond (Protein Donor)	false
CAK	CD2	TYR- 1071	4.46	0	Hydrophobic	false
CAF	CD1	TYR- 1071	3.42	0	Hydrophobic	false
CAP	CB	TYR- 1071	3.84	0	Hydrophobic	false
CAJ	CE2	TYR- 1071	3.75	0	Hydrophobic	false
FAB	CD1	ILE- 1075	3.67	0	Hydrophobic	false
CAH	CG1	ILE- 1075	3.71	0	Hydrophobic	false
SAN	CG	GLU- 1138	3.96	0	Hydrophobic	false