Structure of PDB 4mf0 Chain B Binding Site BS01

Receptor Information
>4mf0 Chain B (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIDPSELTFVQEIGSGLVHLGYWLNKDKVAIKTIMSEEDFIEEAEVMMKL
SHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMC
LDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSF
SRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRL
ASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID29Z
InChIInChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1
InChIKeyPGABPPHMLFSKKA-RTWAWAEBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C5CC5c4ccc(cc4)CN(C)C
CACTVS 3.385CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5
FormulaC25 H24 N4 O S
Name(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
ChEMBLCHEMBL3086534
DrugBank
ZINCZINC000095921411
PDB chain4mf0 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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PDB4mf0 Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Resolution2.67 Å
Binding residue
(original residue number in PDB)		K387 A389 F435 F437 M438 G441 L489 S499
Binding residue
(residue number reindexed from 1)		K28 A30 F72 F74 M75 G78 L126 S136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.08,Ki=8.4nM
BindingDB: Ki=8.4nM,IC50=10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D119 A121 R123 N124 D137 P139
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:4mf0, PDBe:4mf0, PDBj:4mf0
PDBsum4mf0
PubMed24138940
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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