Structure of PDB 3ha6 Chain A Binding Site BS01

Receptor Information
>3ha6 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]
GKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAG
VEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQ
KLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIA
DFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFL
VGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPM
LREVLEHPWITANSS
Ligand information
Ligand ID2JZ
InChIInChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyFLCQZZIDGSESAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC
ACDLabs 10.04Fc1ccccc1CCNc2nc(nc(n2)Nc3ccc(OC)c(OC)c3)Nc5cc4cccnc4cc5
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F
FormulaC28 H26 F N7 O2
NameN~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
ChEMBLCHEMBL1213151
DrugBank
ZINCZINC000039286897
PDB chain3ha6 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ha6 Design, synthesis and selection of DNA-encoded small-molecule libraries.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		L139 K141 G142 V147 A160 K162 A213 L263
Binding residue
(residue number reindexed from 1)		L16 K18 G19 V24 A37 K39 A90 L140
Annotation score1
Binding affinityMOAD: ic50=2.1uM
PDBbind-CN: -logKd/Ki=5.68,IC50=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T169
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:3ha6, PDBe:3ha6, PDBj:3ha6
PDBsum3ha6
PubMed19648931
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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