scPDB - 4buv entry

Protein Data Bank Entry:

PDB ID : 4buv

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-06-24

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:	19.406
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.796	324.000

% Hydrophobic	% Polar
61.46	38.54
According to VolSite

Ligand :

HET Code:	16I
Formula:	C19H13N3O2S
Molecular weight:	347.390 g/mol
DrugBank ID:	-
Buried Surface Area:	68.12 %
Polar Surface area:	98.8 Å2

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

Mass center Coordinates

X	Y	Z
-9.00944	-42.7732	19.6024

Binding mode :

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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
N2	O	GLY- 1032	2.81	150.63	H-Bond (Ligand Donor)	false
O1	N	GLY- 1032	2.86	174.02	H-Bond (Protein Donor)	false
C6	CB	SER- 1033	3.94	0	Hydrophobic	false
S	CG	PRO- 1034	4.26	0	Hydrophobic	false
C9	CB	TYR- 1050	3.65	0	Hydrophobic	false
C13	CB	TYR- 1060	3.37	0	Hydrophobic	false
C16	CB	ALA- 1062	3.76	0	Hydrophobic	false
C14	CD	LYS- 1067	4.11	0	Hydrophobic	false
C15	CG	LYS- 1067	3.44	0	Hydrophobic	false
O1	OG	SER- 1068	2.93	168.63	H-Bond (Protein Donor)	false
C9	CD1	TYR- 1071	3.32	0	Hydrophobic	false
C8	CB	TYR- 1071	3.96	0	Hydrophobic	false
C10	CG1	ILE- 1075	3.6	0	Hydrophobic	false
C15	CG	GLU- 1138	4.05	0	Hydrophobic	false