Structure of PDB 4pqn Chain A Binding Site BS01

Receptor Information
>4pqn Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAE
VMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAET
LLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFGFPVKWA
SPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGF
RLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAI
Ligand information
Ligand ID2W6
InChIInChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1
InChIKeyXFYUTGIEFKGWND-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4
OpenEye OEToolkits 1.7.6CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)[C@@H](CCN(C)C)c4ccccc4)C1)C
OpenEye OEToolkits 1.7.6CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)C(CCN(C)C)c4ccccc4)C1)C
CACTVS 3.385CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4
ACDLabs 12.01O=C(c1nnc2c1CCC(C2)(C)C)Nc3cn(nc3)C(c4ccccc4)CCN(C)C
FormulaC24 H32 N6 O
NameN-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
ChEMBLCHEMBL3298371
DrugBank
ZINC
PDB chain4pqn 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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PDB4pqn Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		I369 A389 F435 E436 F437 M438 E439 H440 G441 L489
Binding residue
(residue number reindexed from 1)		I13 A31 F77 E78 F79 M80 E81 H82 G83 L131
Annotation score1
Binding affinityMOAD: Ki=0.7nM
PDBbind-CN: -logKd/Ki=9.15,Ki=0.7nM
BindingDB: IC50=55nM,Ki=0.700000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 P146
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4pqn, PDBe:4pqn, PDBj:4pqn
PDBsum4pqn
PubMed24918870
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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