scPDB - 3p0p entry

Protein Data Bank Entry:

PDB ID : 3p0p

Resolution :2.490 Å

Experimental Method : X-ray

Deposition Date : 2010-09-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	15.478
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.894	347.625

% Hydrophobic	% Polar
59.22	40.78
According to VolSite

Ligand :

HET Code:	NNF
Formula:	C15H17FN4O
Molecular weight:	288.320 g/mol
DrugBank ID:	-
Buried Surface Area:	70.04 %
Polar Surface area:	47.94 Å2

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

Mass center Coordinates

X	Y	Z
-6.21929	-11.2901	-10.2846

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
OAB	N	GLY- 1032	2.86	171.34	H-Bond (Protein Donor)	false
NAN	O	GLY- 1032	3.05	144.78	H-Bond (Ligand Donor)	false
CAJ	CB	SER- 1033	3.71	0	Hydrophobic	false
FAC	CE2	PHE- 1035	3.43	0	Hydrophobic	false
CAE	CE2	PHE- 1035	3.2	0	Hydrophobic	false
CAI	CG	TYR- 1050	3.47	0	Hydrophobic	false
CAK	CD1	TYR- 1050	3.66	0	Hydrophobic	false
CAQ	CB	TYR- 1050	4.08	0	Hydrophobic	false
CAA	CB	TYR- 1060	4.08	0	Hydrophobic	false
CAK	CB	TYR- 1060	3.93	0	Hydrophobic	false
CAA	CG	LYS- 1067	4.49	0	Hydrophobic	false
OAB	OG	SER- 1068	2.78	163.7	H-Bond (Protein Donor)	false
CAA	CE2	TYR- 1071	3.3	0	Hydrophobic	false
CAL	CB	TYR- 1071	3.71	0	Hydrophobic	false
CAK	CD1	TYR- 1071	3.84	0	Hydrophobic	false
CAI	CG1	ILE- 1075	4.46	0	Hydrophobic	false
CAF	CD1	ILE- 1075	3.86	0	Hydrophobic	false