Structure of PDB 3h9f Chain A Binding Site BS02

Receptor Information
>3h9f Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTTSGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGK
TPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRIS
IPELLAHPYVQIQ
Ligand information
Ligand ID92M
InChIInChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
InChIKeyKBILTEUAXWLXKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O
CACTVS 3.341COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5
ACDLabs 10.04O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C
FormulaC25 H34 N6 O3
Name9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one;
9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4 ]diazepin-6-one
ChEMBLCHEMBL1230645
DrugBank
ZINCZINC000058661247
PDB chain3h9f Chain A Residue 809 [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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PDB3h9f Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I531 A551 I586 C604 G605 N606 I607 D608 S611 L654 D664
Binding residue
(residue number reindexed from 1)		I17 A37 I72 C90 G91 N92 I93 D94 S97 L140 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Kd=12nM
BindingDB: IC50=342.2nM
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 T165
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:3h9f, PDBe:3h9f, PDBj:3h9f
PDBsum3h9f
PubMed20383151
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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