scPDB - 4bud entry

Protein Data Bank Entry:

PDB ID : 4bud

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-06-20

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
C	100 %

Ligand binding site composition:

B-Factor:	23.956
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.641	668.250

% Hydrophobic	% Polar
47.47	52.53
According to VolSite

Ligand :

HET Code:	29F
Formula:	C18H18N2O
Molecular weight:	278.348 g/mol
DrugBank ID:	-
Buried Surface Area:	73.58 %
Polar Surface area:	41.46 Å2

Number of
H-Bond Acceptors:	2
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
-9.2871	42.7729	-18.041

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
N	O	GLY- 1032	3.04	146.25	H-Bond (Ligand Donor)	false
O	N	GLY- 1032	3.19	164.92	H-Bond (Protein Donor)	false
C9	CB	SER- 1033	3.89	0	Hydrophobic	false
C	CG	PRO- 1034	4.2	0	Hydrophobic	false
C	CE2	PHE- 1035	3.49	0	Hydrophobic	false
C6	CB	TYR- 1050	3.45	0	Hydrophobic	false
C16	CB	TYR- 1060	3.5	0	Hydrophobic	false
C13	CB	ALA- 1062	3.76	0	Hydrophobic	false
C15	CD	LYS- 1067	4.11	0	Hydrophobic	false
C14	CG	LYS- 1067	3.4	0	Hydrophobic	false
O	OG	SER- 1068	2.96	173.07	H-Bond (Protein Donor)	false
C7	CB	TYR- 1071	4.09	0	Hydrophobic	false
C2	CD1	ILE- 1075	3.86	0	Hydrophobic	false
C5	CG1	ILE- 1075	4.18	0	Hydrophobic	false
C14	CG	GLU- 1138	3.89	0	Hydrophobic	false