Structure of PDB 5o91 Chain A Binding Site BS01

Receptor Information
>5o91 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQ
TLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEWGNIDLNSWL
KKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLI
DFGIANQMQPDTTQVGTVNYMPPEAIKDSKISPKSDVWSLGCILYYMTYG
KTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRI
SIPELLAHPYVQIQTH
Ligand information
Ligand IDC5N
InChIInChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)
InChIKeyDHKBTAOKHPQHKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC3)CC
FormulaC33 H40 N8 O2
Name~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
ChEMBLCHEMBL4757879
DrugBank
ZINC
PDB chain5o91 Chain A Residue 901 [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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PDB5o91 Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I531 S537 K553 W604 G605 I607 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I18 S24 K40 W91 G92 I94 S98 L141 I150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.46,Kd=349nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D134 K136 N139 D151 T167
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:5o91, PDBe:5o91, PDBj:5o91
PDBsum5o91
PubMed28726638
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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