scPDB - 4hki entry

Protein Data Bank Entry:

PDB ID : 4hki

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2012-10-15

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
H	92 %
D	8 %

Ligand binding site composition:

B-Factor:	20.447
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.180	327.375

% Hydrophobic	% Polar
64.95	35.05
According to VolSite

Ligand :

HET Code:	FLN
Formula:	C15H10O2
Molecular weight:	222.239 g/mol
DrugBank ID:	DB07776
Buried Surface Area:	75.88 %
Polar Surface area:	26.3 Å2

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

Mass center Coordinates

X	Y	Z
-9.39812	-42.9029	16.8351

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
O4	N	GLY- 1032	3.06	163.59	H-Bond (Protein Donor)	false
C2'	CB	SER- 1033	4.06	0	Hydrophobic	false
C5'	CB	TYR- 1050	3.7	0	Hydrophobic	false
C8	CB	TYR- 1060	3.39	0	Hydrophobic	false
C5	CB	ALA- 1062	3.84	0	Hydrophobic	false
C7	CD	LYS- 1067	4.13	0	Hydrophobic	false
C6	CG	LYS- 1067	3.55	0	Hydrophobic	false
O4	OG	SER- 1068	2.83	172.84	H-Bond (Protein Donor)	false
C6'	CD1	TYR- 1071	3.37	0	Hydrophobic	false
C1'	CB	TYR- 1071	3.97	0	Hydrophobic	false
C5'	CG1	ILE- 1075	3.84	0	Hydrophobic	false
C6	CB	GLU- 1138	4.29	0	Hydrophobic	false