Structure of PDB 6b4w Chain A Binding Site BS01

Receptor Information
>6b4w 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]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPF
QQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPE
LLAHPYVQI
Ligand information
Ligand IDCQ7
InChIInChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)
InChIKeyCWJLAVRXVFHDSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1
ACDLabs 12.01Cc1nc2c(o1)cc(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=O)n5)OC6CCCC6
OpenEye OEToolkits 2.0.6Cc1nc2ccc(cc2o1)c3c[nH]c4c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6
FormulaC28 H28 N6 O4
Name4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
ChEMBLCHEMBL4062218
DrugBank
ZINC
PDB chain6b4w 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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PDB6b4w The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I531 Q541 A551 M602 E603 G605 N606 D608 L654 I663
Binding residue
(residue number reindexed from 1)		I17 Q27 A37 M88 E89 G91 N92 D94 L140 I149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
BindingDB: IC50=57nM
Enzymatic activity
Catalytic site (original residue number in PDB) F540 D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) F26 D133 K135 N138 D150 T163
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6b4w, PDBe:6b4w, PDBj:6b4w
PDBsum6b4w
PubMed28991472
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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