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

---

Chains:

Chain Name:	Percentage of Residues within binding site
B	83 %
D	17 %

---

Ligand binding site composition:

B-Factor:	37.775
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

---

Cavity properties

Ligandability	Volume (Å3)
0.517	2041.875

% Hydrophobic	% Polar
36.20	63.80
According to VolSite

HET Code:	G5K
Formula:	C22H27N8O2S
Molecular weight:	467.567 g/mol
DrugBank ID:	-
Buried Surface Area:	58.39 %
Polar Surface area:	137.84 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

---

Mass center Coordinates

X	Y	Z
12.6673	13.5166	69.0515

• 2D View
• 3D View