Structure of PDB 6n6o Chain A Binding Site BS01

Receptor Information
>6n6o Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPFQQIINQ
ISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPY
VQIQ
Ligand information
Ligand IDKE7
InChIInChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15-,24+/m1/s1
InChIKeyIUWWRSQCDUQDEZ-CAQPCFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C
CACTVS 3.385C[C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C@@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F
ACDLabs 12.01c2(nc(OC1CCC(C)(CC1)O)c3c(n2)ncc3Cl)Nc4c(cc(cc4)C(N(C)C)=O)OC(C(F)(F)F)C
CACTVS 3.385C[CH](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[CH]4CC[C](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C
FormulaC25 H29 Cl F3 N5 O4
Name4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
ChEMBLCHEMBL4546504
DrugBank
ZINC
PDB chain6n6o Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6n6o Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I531 Q541 A551 M602 E603 G605 N606 I607 D608 L654
Binding residue
(residue number reindexed from 1)		I17 Q27 A37 M88 E89 G91 N92 I93 D94 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.15,IC50=0.0007uM
BindingDB: IC50=0.700000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 T156
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6n6o, PDBe:6n6o, PDBj:6n6o
PDBsum6n6o
PubMed30998356
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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