scPDB - 4bjb entry

Protein Data Bank Entry:

PDB ID : 4bjb

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2013-04-17

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:	38.114
Number of residues:	27
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.969	587.250

% Hydrophobic	% Polar
56.90	43.10
According to VolSite

Ligand :

HET Code:	P34
Formula:	C17H18N3O2
Molecular weight:	296.344 g/mol
DrugBank ID:	DB08348
Buried Surface Area:	51.13 %
Polar Surface area:	62.64 Å2

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

Mass center Coordinates

X	Y	Z
12.0014	5.741	17.8449

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	2.95	166.97	H-Bond (Protein Donor)	false
NAN	O	GLY- 1032	2.87	150.81	H-Bond (Ligand Donor)	false
CAT	CB	TYR- 1060	3.24	0	Hydrophobic	false
CAT	CB	TYR- 1060	3.24	0	Hydrophobic	false
CAH	CB	ALA- 1062	3.68	0	Hydrophobic	false
CAE	CG	LYS- 1067	3.39	0	Hydrophobic	false
OAD	OG	SER- 1068	2.91	150.91	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 1071	3.8	0	Aromatic Face/Face	false
CAR	CB	TYR- 1071	3.85	0	Hydrophobic	false
CAG	CD1	ILE- 1075	4.12	0	Hydrophobic	false
CAE	CG	GLU- 1138	3.98	0	Hydrophobic	false