Structure of PDB 8c1f Chain A Binding Site BS04

Receptor Information
>8c1f Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFE
ANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEH
PWITANSS
Ligand information
Ligand IDT2O
InChIInChI=1S/C19H17ClN2O3S/c1-11-16(19(23)22-26(24,25)14-6-7-14)10-17(15-8-9-21-18(11)15)12-2-4-13(20)5-3-12/h2-5,8-10,14,21H,6-7H2,1H3,(H,22,23)
InChIKeyANQYGKVLKNBYFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS(=O)(=O)C4CC4
FormulaC19 H17 Cl N2 O3 S
Name4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8c1f Chain A Residue 417 [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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PDB8c1f Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent
Resolution1.924 Å
Binding residue
(original residue number in PDB)		K166 E170 E175 L178 R179 H201 V206
Binding residue
(residue number reindexed from 1)		K41 E45 E50 L53 R54 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:8c1f, PDBe:8c1f, PDBj:8c1f
PDBsum8c1f
PubMed39190548
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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