Structure of PDB 8jg8 Chain A Binding Site BS01

Receptor Information
>8jg8 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]
QWALEDFEIGRPLGKKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSK
FDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGW
SVHACGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQ
ETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITA
NSSK
Ligand information
Ligand IDC74
InChIInChI=1S/C16H15N4O4S/c21-25(22)24-12-3-1-2-11(8-12)13-9-17-15-14(13)16(19-10-18-15)20-4-6-23-7-5-20/h1-3,8-10H,4-7H2,(H,17,18,19)/q+1
InChIKeyWLTPUCQGHKJLHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O[S+](=O)=O)c2c[nH]c3c2c(ncn3)N4CCOCC4
CACTVS 3.385O=[S+](=O)Oc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
FormulaC16 H15 N4 O4 S
Name4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
ChEMBL
DrugBank
ZINC
PDB chain8jg8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jg8 Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development.
Resolution2.90002 Å
Binding residue
(original residue number in PDB)		L139 G140 K141 V147 K162 E211 A213 L263 D274
Binding residue
(residue number reindexed from 1)		L13 G14 K15 V20 K35 E84 A86 L136 D147
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:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8jg8, PDBe:8jg8, PDBj:8jg8
PDBsum8jg8
PubMed38248139
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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