Structure of PDB 5orl Chain A Binding Site BS03

Receptor Information
>5orl Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSKPS
Ligand information
Ligand IDA4W
InChIInChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
InChIKeyFJMFVECBBBBHPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)F)NC(=O)CCS
CACTVS 3.385Fc1c(Cl)cccc1NC(=O)CCS
FormulaC9 H9 Cl F N O S
Name~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
ChEMBL
DrugBank
ZINC
PDB chain5orl Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5orl Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		E183 L188 C247 V252 H280
Binding residue
(residue number reindexed from 1)		E57 L62 C121 V126 H154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.82,Kd=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T166
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5orl, PDBe:5orl, PDBj:5orl
PDBsum5orl
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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