sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Tyrosine-protein kinase ITK/TSK
ID:	ITK_HUMAN
AC:	Q08881
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

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Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

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Ligand binding site composition:

B-Factor:	42.194
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.097	560.250

% Hydrophobic	% Polar
47.59	52.41
According to VolSite

HET Code:	0F2
Formula:	C24H31N4O3S
Molecular weight:	455.593 g/mol
DrugBank ID:	-
Buried Surface Area:	44.6 %
Polar Surface area:	96.44 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

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Mass center Coordinates

X	Y	Z
-42.7861	11.8196	25.0841

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