Structure of PDB 6gr8 Chain A Binding Site BS01

Receptor Information
>6gr8 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANSRRLTVDDFEIGRPLGKGKFGNVYLARLKESHFIVALKVLFKSQIEK
EGLEHQLRREIEIQAHLQHPNILRLYNYFHDARRVYLILEYAPRGELYKE
LQKSDKLDEQRTATIIEELADALTYCHDKKVIHRDIKPENLLLGFRGEVK
IADFGWSVHTPSLRRKTMCGTLDYLPPEMIEGRTYDEKVDLWCIGVLCYE
LLVGYPPFESASHSETYRRILKVDVRFPLSMPLGARDLISRLLRYQPLER
LPLAQILKHPWVQAHSRRVLPP
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 chain6gr8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gr8 AURKC INCENP complex bound to BRD-7880
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L49 K51 G52 K53 V57 A70 K72 L74 I79 Q87 L88 E91 L118 A123 E127 E170 L173 A183 D184 G186
Binding residue
(residue number reindexed from 1)		L18 K20 G21 K22 V26 A39 K41 L43 I48 Q56 L57 E60 L87 A92 E96 E139 L142 A152 D153 G155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T202
Catalytic site (residue number reindexed from 1) D135 K137 E139 N140 D153 T171
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:6gr8, PDBe:6gr8, PDBj:6gr8
PDBsum6gr8
PubMed
UniProtQ9UQB9|AURKC_HUMAN Aurora kinase C (Gene Name=AURKC)

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