Structure of PDB 6gra Chain A Binding Site BS01

Receptor Information
>6gra Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYK
RISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK
Ligand information
Ligand IDF8Z
InChIInChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1
InChIKeyNGRSXEMLDRQNMH-LPBFERMMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(NC(=O)Nc2ccc3O[CH](CN(C)Cc4ccc5OCOc5c4)[CH](C)CN([CH](C)CO)C(=O)c3c2)cc1
CACTVS 3.385COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1
OpenEye OEToolkits 2.0.6CC1CN(C(=O)c2cc(ccc2OC1CN(C)Cc3ccc4c(c3)OCO4)NC(=O)Nc5ccc(cc5)OC)C(C)CO
OpenEye OEToolkits 2.0.6C[C@H]1CN(C(=O)c2cc(ccc2O[C@H]1CN(C)Cc3ccc4c(c3)OCO4)NC(=O)Nc5ccc(cc5)OC)[C@@H](C)CO
FormulaC32 H38 N4 O7
Name1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
ChEMBLCHEMBL3183436
DrugBank
ZINCZINC000095860844
PDB chain6gra Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gra Aurora kinase A bound to BRD-7880
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L139 G142 K143 K162 V174 L178 E181 A213 E260 N261 L263 D274
Binding residue
(residue number reindexed from 1)		L14 G17 K18 K37 V49 L53 E56 A88 E135 N136 L138 D149
Annotation score1
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 T153
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6gra, PDBe:6gra, PDBj:6gra
PDBsum6gra
PubMed
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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