Structure of PDB 4qd6 Chain A Binding Site BS01

Receptor Information
>4qd6 Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTISEEDFIEEAEV
MMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETL
LGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWA
SPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGF
RLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID30T
InChIInChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20-
InChIKeyYIGXUZJWVOKKIO-MXVIHJGJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccccc1)c3cc(nc(NC2CCC(O)CC2)c3)Nc4nnc(c4)c5ccccc5
CACTVS 3.385O[C@H]1CC[C@@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5
CACTVS 3.385O[CH]1CC[CH](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5
FormulaC26 H27 N5 O3 S
Nametrans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
ChEMBLCHEMBL3355730
DrugBank
ZINC
PDB chain4qd6 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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PDB4qd6 Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A389 V419 F435 F437 M438 E439 H440 G441 L489
Binding residue
(residue number reindexed from 1)		A35 V60 F76 F78 M79 E80 H81 G82 L130
Annotation score1
Binding affinityMOAD: Ki=2.3nM
PDBbind-CN: -logKd/Ki=8.64,Ki=2.3nM
BindingDB: Ki=2.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D123 A125 R127 N128 D141 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:4qd6, PDBe:4qd6, PDBj:4qd6
PDBsum4qd6
PubMed25455497
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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