scPDB - 4tkg entry

Protein Data Bank Entry:

PDB ID : 4tkg

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2014-05-26

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
B	100 %

Ligand binding site composition:

B-Factor:	34.310
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.306	918.000

% Hydrophobic	% Polar
54.41	45.59
According to VolSite

Ligand :

HET Code:	09L
Formula:	C24H23FN4O3
Molecular weight:	434.463 g/mol
DrugBank ID:	DB09074
Buried Surface Area:	74.57 %
Polar Surface area:	82.08 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
22.9113	-4.68859	34.6447

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
OAD	N	GLY- 1032	2.91	165.36	H-Bond (Protein Donor)	false
NAH	O	GLY- 1032	2.73	154.16	H-Bond (Ligand Donor)	false
CAJ	CB	PHE- 1035	3.61	0	Hydrophobic	false
CAJ	CB	ALA- 1038	3.82	0	Hydrophobic	false
CAJ	CG1	ILE- 1039	3.72	0	Hydrophobic	false
OAB	N	ASP- 1045	3.06	140.25	H-Bond (Protein Donor)	false
CAK	CB	HIS- 1048	4.13	0	Hydrophobic	false
CAV	CD2	TYR- 1050	3.47	0	Hydrophobic	false
CAW	CG	TYR- 1050	3.36	0	Hydrophobic	false
CAU	CB	TYR- 1050	3.56	0	Hydrophobic	false
CAT	CB	TYR- 1050	3.62	0	Hydrophobic	false
OAC	N	TYR- 1060	3.08	155.23	H-Bond (Protein Donor)	false
CAS	CB	TYR- 1060	4.02	0	Hydrophobic	false
CAV	CB	TYR- 1060	4.24	0	Hydrophobic	false
CBB	CB	TYR- 1060	3.47	0	Hydrophobic	false
CBD	CB	ALA- 1062	3.82	0	Hydrophobic	false
CBF	CG	LYS- 1067	4.23	0	Hydrophobic	false
OAD	OG	SER- 1068	2.8	159.65	H-Bond (Protein Donor)	false
CAV	CE1	TYR- 1071	3.53	0	Hydrophobic	false
CAW	CD1	ILE- 1075	3.28	0	Hydrophobic	false
CBF	CB	GLU- 1138	4	0	Hydrophobic	false