scPDB - 4bj9 entry

Protein Data Bank Entry:

PDB ID : 4bj9

Resolution :2.050 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:	39.749
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.372	664.875

% Hydrophobic	% Polar
59.90	40.10
According to VolSite

Ligand :

HET Code:	UHB
Formula:	C24H28N9O6
Molecular weight:	538.536 g/mol
DrugBank ID:	-
Buried Surface Area:	71.56 %
Polar Surface area:	202.25 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	6
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-40.3273	-9.03921	9.66731

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
O29	NE2	HIS- 1031	2.82	168.92	H-Bond (Ligand Donor)	false
O10	N	GLY- 1032	2.83	169.86	H-Bond (Protein Donor)	false
O29	OG	SER- 1033	2.88	147.14	H-Bond (Protein Donor)	false
C25	CD2	PHE- 1035	4.33	0	Hydrophobic	false
N39	O	GLY- 1043	2.95	140.44	H-Bond (Ligand Donor)	false
N34	N	ASP- 1045	3.28	151.95	H-Bond (Protein Donor)	false
C25	CB	HIS- 1048	4.21	0	Hydrophobic	false
DuAr	DuAr	HIS- 1048	3.83	0	Aromatic Face/Face	false
C05	CB	TYR- 1060	3.58	0	Hydrophobic	false
C01	CB	ALA- 1062	3.85	0	Hydrophobic	false
C01	CG	LYS- 1067	3.97	0	Hydrophobic	false
O10	OG	SER- 1068	2.74	148.25	H-Bond (Protein Donor)	false
C02	CG	GLU- 1138	4.29	0	Hydrophobic	false