Structure of PDB 3nrm Chain A Binding Site BS01

Receptor Information
>3nrm Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRAALCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLR
EVLEHPWITANSS
Ligand information
Ligand IDNRM
InChIInChI=1S/C13H11N7S/c1-8-4-11(21-19-8)18-12-13-15-7-10(9-5-16-17-6-9)20(13)3-2-14-12/h2-7H,1H3,(H,14,18)(H,16,17)
InChIKeyXWFNCZUACYBPGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(sn1)Nc2c3ncc(n3ccn2)c4c[nH]nc4
CACTVS 3.370Cc1cc(Nc2nccn3c(cnc23)c4c[nH]nc4)sn1
ACDLabs 12.01n4c(Nc1snc(c1)C)c3ncc(c2cnnc2)n3cc4
FormulaC13 H11 N7 S
NameN-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
ChEMBLCHEMBL1234822
DrugBank
ZINCZINC000058639126
PDB chain3nrm 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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PDB3nrm Discovery of imidazo[1,2-a]pyrazine-based Aurora kinase inhibitors.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		R137 L139 L194 L210 Y212 A213 P214 G216 L263 A273 D274
Binding residue
(residue number reindexed from 1)		R12 L14 L69 L85 Y87 A88 P89 G91 L138 A148 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=4nM
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 T167
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:3nrm, PDBe:3nrm, PDBj:3nrm
PDBsum3nrm
PubMed20674350
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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