Structure of PDB 7lqd Chain A Binding Site BS01

Receptor Information
>7lqd Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTTSVKDSQVGTVNYMPPEAIKDMKISPKSDVWSLGCILYY
MTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDP
KQRISIPELLAHPYVQIQT
Ligand information
Ligand IDYB4
InChIInChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
InChIKeyOFKCTLDDZSLLFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5NC(=O)CC)N6CCN(CC6)C)CC
CACTVS 3.385CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6
FormulaC35 H42 N8 O2
Name~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
ChEMBLCHEMBL5077230
DrugBank
ZINC
PDB chain7lqd 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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PDB7lqd Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I531 S537 V539 Q541 K553 C604 G605 N606 A651 L654 I663 M671
Binding residue
(residue number reindexed from 1)		I17 S23 V25 Q27 K39 C90 G91 N92 A137 L140 I149 M157
Annotation score1
Enzymatic activity
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:7lqd, PDBe:7lqd, PDBj:7lqd
PDBsum7lqd
PubMed35167750
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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