Structure of PDB 4ppa Chain B Binding Site BS01

Receptor Information
>4ppa Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIEDFIEEAEVMMK
LSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGM
CLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGPVKWASPEVF
SFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKP
RLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID2VU
InChIInChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
InChIKeyLBYBJJIMARLHMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
ACDLabs 12.01N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
CACTVS 3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
FormulaC22 H16 N8 O
NameN-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
ChEMBLCHEMBL3263036
DrugBank
ZINCZINC000098208323
PDB chain4ppa Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ppa Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		I369 V377
Binding residue
(residue number reindexed from 1)		I14 V22
Annotation score1
Binding affinityBindingDB: IC50=210nM,Ki=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D120 A122 R124 N125 D138 P141
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4ppa, PDBe:4ppa, PDBj:4ppa
PDBsum4ppa
PubMed24767842
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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