Structure of PDB 3myg Chain A Binding Site BS01

Receptor Information
>3myg 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
GWSVHTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQE
TYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITAN
SS
Ligand information
Ligand IDEML
InChIInChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyRHGZQGXELRMGES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO
OpenEye OEToolkits 1.7.0CCN(Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO
ACDLabs 12.01n1ncc(c1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)CO)C
CACTVS 3.370CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO
FormulaC20 H26 N8 O S
Name2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol;
SCH 1473759
ChEMBLCHEMBL1232515
DrugBank
ZINCZINC000058660958
PDB chain3myg 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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PDB3myg Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R137 L139 L194 L210 Y212 A213 P214 L215 G216 L263 D274
Binding residue
(residue number reindexed from 1)		R12 L14 L69 L85 Y87 A88 P89 L90 G91 L138 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.70,Kd=0.02nM
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:3myg, PDBe:3myg, PDBj:3myg
PDBsum3myg
PubMed24900197
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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