Structure of PDB 3k5u Chain A Binding Site BS01

Receptor Information
>3k5u 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
GWSVHCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTY
QETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWIT
ANSSKPSNCQ
Ligand information
Ligand IDPFQ
InChIInChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
InChIKeyUQHINZSKNAAVOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCO
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCO
FormulaC20 H17 N3 O2
Name2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
ChEMBLCHEMBL189434
DrugBankDB08393
ZINCZINC000001803337
PDB chain3k5u Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k5u Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L139 G140 V147 A213 G216 T217 L263
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A88 G91 T92 L138
Annotation score1
Binding affinityMOAD: ic50=309nM
PDBbind-CN: -logKd/Ki=6.51,IC50=309nM
BindingDB: IC50=309nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T158
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:3k5u, PDBe:3k5u, PDBj:3k5u
PDBsum3k5u
PubMed20039358
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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