Structure of PDB 8c1i Chain A Binding Site BS03

Receptor Information
>8c1i Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRTGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPP
FEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVL
EHPWITANSS
Ligand information
Ligand IDT1L
InChIInChI=1S/C24H20ClN3O4S/c1-14-18(24(29)28-33(30,31)16-6-7-16)13-19(17-9-11-27-23(14)17)15-5-8-20(25)21(12-15)32-22-4-2-3-10-26-22/h2-5,8-13,16,27H,6-7H2,1H3,(H,28,29)
InChIKeyAORICYPGAMGKBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)c(Oc5ccccn5)c4
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4ccccn4)Cl)C(=O)NS(=O)(=O)C5CC5
FormulaC24 H20 Cl N3 O4 S
Name4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8c1i Chain A Residue 404 [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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PDB8c1i Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
Resolution2.81 Å
Binding residue
(original residue number in PDB)		K166 E170 R179 Y199 F200 H201 V206
Binding residue
(residue number reindexed from 1)		K41 E45 R54 Y74 F75 H76 V81
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein 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
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Biological Process
External links
PDB RCSB:8c1i, PDBe:8c1i, PDBj:8c1i
PDBsum8c1i
PubMed39190548
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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