Structure of PDB 3fdn Chain A Binding Site BS01

Receptor Information
>3fdn Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHACGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANT
YQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWI
TANSSKPSNCQ
Ligand information
Ligand IDMMH
InChIInChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+
InChIKeyNIZPETVEBKMXKW-WSDLNYQXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C
CACTVS 3.341COc1ccc(cc1)C=NNc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C
CACTVS 3.341COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
ACDLabs 10.04O=C(Nc1cccc(c1)NC(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C
FormulaC21 H22 N6 O3
NameN-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide;
(E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL515560
DrugBank
ZINCZINC000039716395
PDB chain3fdn Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fdn Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R137 L139 G140 A160 E211 Y212 A213 G216 T217 R220 L263
Binding residue
(residue number reindexed from 1)		R12 L14 G15 A35 E86 Y87 A88 G91 T92 R95 L138
Annotation score1
Binding affinityMOAD: ic50=0.033uM
PDBbind-CN: -logKd/Ki=7.48,IC50=33nM
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 T159
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3fdn, PDBe:3fdn, PDBj:3fdn
PDBsum3fdn
PubMed19140666
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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