Structure of PDB 3mj2 Chain A Binding Site BS01

Receptor Information
>3mj2 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEE
AEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAA
ETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFGMTRF
VLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGK
IPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFS
RLLRQLAAI
Ligand information
Ligand IDMJG
InChIInChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)/t21-/m0/s1
InChIKeyZHXNIYGJAOPMSO-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
CACTVS 3.370COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
CACTVS 3.370COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
ACDLabs 12.01O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1)c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
FormulaC32 H41 N5 O4 S2
NameN-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide
ChEMBL
DrugBank
ZINCZINC000014191480
PDB chain3mj2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mj2 Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I369 S371 V377 A389 K391 F435 M438 E439 G441 N487 L489 S499
Binding residue
(residue number reindexed from 1)		I13 S15 V21 A33 K35 F79 M82 E83 G85 N131 L133 S143
Annotation score1
Binding affinityMOAD: ic50=15nM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=19nM,Ki=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 P165
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:3mj2, PDBe:3mj2, PDBj:3mj2
PDBsum3mj2
PubMed20545945
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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