Structure of PDB 3daj Chain A Binding Site BS01

Receptor Information
>3daj Chain A (length=245) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWTLEDFDIGRPLGKGKFGNVYLARERQSKFILALKVLFKTQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
RFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSNGELKIADFG
WSTLDYLPPEMIHDEKVDLWSLGVLCYEFLVGMPPFEAHTYQETYRRISR
VEFTFPDFVTEGARDLISRLLKHNASQRLTLAEVLEHPWIKANSS
Ligand information
Ligand IDFXG
InChIInChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
InChIKeyWOYITRCGMUXUDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCCC)c1cc(ccc1)NC(=O)CCCCCNc3ncnc2c3ncn2
CACTVS 3.341CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1
OpenEye OEToolkits 1.5.0CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)ncn2
FormulaC22 H29 N7 O2
NameN-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide
ChEMBLCHEMBL521105
DrugBankDB07801
ZINCZINC000040933824
PDB chain3daj 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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PDB3daj Discovery of an Aurora kinase inhibitor through site-specific dynamic combinatorial chemistry.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L139 K141 G142 K143 F144 N146 V147 A160 K162 L194 Y212 A213 L263 F275
Binding residue
(residue number reindexed from 1)		L13 K15 G16 K17 F18 N20 V21 A34 K36 L68 Y86 A87 L137 F149
Annotation score1
Binding affinityMOAD: ic50=2.9uM
PDBbind-CN: -logKd/Ki=5.54,IC50=2.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T153
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:3daj, PDBe:3daj, PDBj:3daj
PDBsum3daj
PubMed18579375
UniProtP97477|AURKA_MOUSE Aurora kinase A (Gene Name=Aurka)

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