Structure of PDB 4byi Chain A Binding Site BS01

Receptor Information
>4byi Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTY
QETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWIT
ANSS
Ligand information
Ligand IDFH3
InChIInChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
InChIKeyKLKOJHYRAITDCX-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](CNC(C)=O)C4)c3n2
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)CNC(=O)C
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@H](C4)CNC(=O)C
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](CNC(C)=O)C4)c3n2
ACDLabs 12.01O=C(NCC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
FormulaC18 H22 Cl N7 O
Name(S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide
ChEMBLCHEMBL3087778
DrugBank
ZINCZINC000095921385
PDB chain4byi Chain A Residue 1 [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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PDB4byi Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R137 L139 V147 Y212 A213 P214 G216 L263
Binding residue
(residue number reindexed from 1)		R12 L14 V22 Y87 A88 P89 G91 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
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 T158
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:4byi, PDBe:4byi, PDBj:4byi
PDBsum4byi
PubMed24195668
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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