Structure of PDB 3d14 Chain A Binding Site BS01

Receptor Information
>3d14 Chain A (length=262) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSRQWTLEDFDIGRPLGKGKFGNVYLARERQSKFILALKVLFKTQLE
KAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYR
ELQKLSRFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSNGEL
KIADFGWSVHAPSCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGM
PPFEAHTYQETYRRISRVEFTFPDFVTEGARDLISRLLKHNASQRLTLAE
VLEHPWIKANSS
Ligand information
Ligand IDAK1
InChIInChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
InChIKeyJJHXPDTVQKWKHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
CACTVS 3.341FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F
FormulaC19 H15 F3 N6 O S2
Name1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
ChEMBLCHEMBL472193
DrugBankDB07360
ZINCZINC000020149037
PDB chain3d14 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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PDB3d14 Discovery of a potent and selective aurora kinase inhibitor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F157 V160 K175 V187 Q190 L191 E194 L223 A226 L276 D287
Binding residue
(residue number reindexed from 1)		F24 V27 K42 V54 Q57 L58 E61 L90 A93 L143 D154
Annotation score1
Binding affinityMOAD: ic50=22nM
PDBbind-CN: -logKd/Ki=7.66,IC50=22nM
BindingDB: IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) D269 K271 E273 N274 D287 T305
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D154 T166
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:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3d14, PDBe:3d14, PDBj:3d14
PDBsum3d14
PubMed18678489
UniProtP97477|AURKA_MOUSE Aurora kinase A (Gene Name=Aurka)

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