Structure of PDB 5na0 Chain A Binding Site BS01

Receptor Information
>5na0 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]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQ
ISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPY
VQIQ
Ligand information
Ligand ID8QZ
InChIInChI=1S/C39H53N9O7/c1-6-30-36(32(7-2)48(44-30)18-19-54-22-23-55-21-20-51-3)42-38(50)29-12-13-47-33(29)11-8-27-25-40-39(43-37(27)47)41-31-10-9-28(24-34(31)53-5)45-14-16-46(17-15-45)35(49)26-52-4/h9-10,12-13,24-25H,6-8,11,14-23,26H2,1-5H3,(H,42,50)(H,40,41,43)
InChIKeyHHUGOZPGHMQPAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(CC6)C(=O)COC)nc34
OpenEye OEToolkits 2.0.6CCc1c(c(n(n1)CCOCCOCCOC)CC)NC(=O)c2ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5OC)N6CCN(CC6)C(=O)COC
FormulaC39 H53 N9 O7
Name~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5na0 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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PDB5na0 Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I531 G534 S537 K553 Y568 M600 G605 N606 S611 K615 L654 D664
Binding residue
(residue number reindexed from 1)		I16 G19 S22 K38 Y53 M85 G90 N91 S96 K100 L139 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.77,Kd=0.17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D132 K134 N137 D149 T159
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:5na0, PDBe:5na0, PDBj:5na0
PDBsum5na0
PubMed28539250
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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