Structure of PDB 6r4c Chain A Binding Site BS03

Receptor Information
>6r4c 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 IDJRQ
InChIInChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-8-9-18(14)11-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyDPGLMZMGVNDMDP-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2
OpenEye OEToolkits 2.0.7CCOC(=O)C[C@@H]1C(=O)NCCN1Cc2ccc(cc2)C
OpenEye OEToolkits 2.0.7CCOC(=O)CC1C(=O)NCCN1Cc2ccc(cc2)C
CACTVS 3.385CCOC(=O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2
FormulaC16 H22 N2 O3
Nameethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate
ChEMBL
DrugBank
ZINCZINC000055422027
PDB chain6r4c Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6r4c Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		K166 E170 Y199
Binding residue
(residue number reindexed from 1)		K40 E44 Y73
Annotation score1
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: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:6r4c, PDBe:6r4c, PDBj:6r4c
PDBsum6r4c
PubMed31026091
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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