Structure of PDB 5aae Chain A Binding Site BS01

Receptor Information
>5aae Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQE
TYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITAN
SS
Ligand information
Ligand ID7HD
InChIInChI=1S/C19H17ClN8O/c1-10-4-13(26-29-10)8-28-7-12(5-22-28)16-15(20)6-21-19-17(16)23-18(24-19)14-9-27(3)25-11(14)2/h4-7,9H,8H2,1-3H3,(H,21,23,24)
InChIKeyFZRLFVHIDOFKIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(no1)Cn2cc(cn2)c3c(cnc4c3[nH]c(n4)c5cn(nc5C)C)Cl
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3c(ncc(Cl)c3c4cnn(Cc5cc(C)on5)c4)n2
FormulaC19 H17 Cl N8 O
Name3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole
ChEMBL
DrugBank
ZINCZINC000263620448
PDB chain5aae Chain A Residue 1389 [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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PDB5aae 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		L139 G140 G145 V147 K162 A213 G216 L263
Binding residue
(residue number reindexed from 1)		L14 G15 G20 V22 K37 A88 G91 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,IC50=0.035uM
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 T156
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:5aae, PDBe:5aae, PDBj:5aae
PDBsum5aae
PubMed26296477
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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