Structure of PDB 4mf1 Chain B Binding Site BS01

Receptor Information
>4mf1 Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIAMSEEDFIEEAEV
MMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETL
LGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFGMTRFPVK
WASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDIST
GFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAIAASG
Ligand information
Ligand ID29Y
InChIInChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1
InChIKeyWIUYFJQWJMBTCE-MOPGFXCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5
CACTVS 3.385CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3cnnc3)C5CC5c4ccc(cc4)CN(C)C
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5
CACTVS 3.385CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5
FormulaC23 H23 N5 O S
Name(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
ChEMBLCHEMBL3086536
DrugBank
ZINCZINC000095921410
PDB chain4mf1 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mf1 Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Resolution2.113 Å
Binding residue
(original residue number in PDB)		I369 A389 F435 F437 M438 E439 G441 L489 S499
Binding residue
(residue number reindexed from 1)		I15 A33 F76 F78 M79 E80 G82 L130 S140
Annotation score1
Binding affinityMOAD: Ki=0.7nM
BindingDB: Ki=0.600000nM,IC50=91nM
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 P148
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:4mf1, PDBe:4mf1, PDBj:4mf1
PDBsum4mf1
PubMed24138940
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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