Structure of PDB 6c2t Chain A Binding Site BS01

Receptor Information
>6c2t Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSK
FDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGW
SVTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQ
ETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITA
NSS
Ligand information
Ligand IDEGJ
InChIInChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
InChIKeyGKVNGMCPNCGMBE-CBZJRKILSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O
CACTVS 3.385C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O
ACDLabs 12.01c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F
OpenEye OEToolkits 2.0.6CC1CC(CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H]1C[C@](CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O
FormulaC27 H26 Cl F N4 O2 S
Name(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6c2t Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6c2t Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		L139 Y212 A213 G216 T217 N261 L263 A273
Binding residue
(residue number reindexed from 1)		L12 Y85 A86 G89 T90 N134 L136 A146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,Ki<0.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T157
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:6c2t, PDBe:6c2t, PDBj:6c2t
PDBsum6c2t
PubMed30373917
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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