Structure of PDB 6gr9 Chain A Binding Site BS01

Receptor Information
>6gr9 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLTVDDFEIGRPLGKGKFGNVYLARLKESHFIVALKVLFKSQIEKEGLEH
QLRREIEIQAHLQHPNILRLYNYFHDARRVYLILEYAPRGELYKELQKSD
KLDEQRTATIIEELADALTYCHDKKVIHRDIKPENLLLGFRGEVKIADFG
WSVHTPSLRRKTMCGTLDYLPPEMIEGRTYDEKVDLWCIGVLCYELLVGY
PPFESASHSETYRRILKVDVRFPLSMPLGARDLISRLLRYQPLERLPLAQ
ILKHPWVQAHSRRVLPPCA
Ligand information
Ligand IDVX6
InChIInChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKeyGCIKSSRWRFVXBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
CACTVS 3.341CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
OpenEye OEToolkits 1.5.0Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
FormulaC23 H28 N8 O S
NameCYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
ChEMBLCHEMBL572878
DrugBank
ZINCZINC000003820040
PDB chain6gr9 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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PDB6gr9 AURKC INCENP complex bound to BRD-7880
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G50 F54 A70 E121 Y122 A123 P124 G126 L173 A183
Binding residue
(residue number reindexed from 1)		G14 F18 A34 E85 Y86 A87 P88 G90 L137 A147
Annotation score1
Binding affinityBindingDB: Ki=4.6nM,Kd=6.3nM,IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T202
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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gr9, PDBe:6gr9, PDBj:6gr9
PDBsum6gr9
PubMed
UniProtQ9UQB9|AURKC_HUMAN Aurora kinase C (Gene Name=AURKC)

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