Structure of PDB 3lau Chain A Binding Site BS01

Receptor Information
>3lau Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAG
VEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQ
KLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIA
DFLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKR
ISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKP
S
Ligand information
Ligand IDOFI
InChIInChI=1S/C17H17N3O2/c1-2-3-16(22)18-17-14-9-6-12(10-15(14)19-20-17)11-4-7-13(21)8-5-11/h4-10,21H,2-3H2,1H3,(H2,18,19,20,22)
InChIKeyVCIZMGNKKFEEHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3
OpenEye OEToolkits 1.7.0CCCC(=O)Nc1c2ccc(cc2[nH]n1)c3ccc(cc3)O
FormulaC17 H17 N3 O2
NameN-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide
ChEMBLCHEMBL1082237
DrugBank
ZINCZINC000044460258
PDB chain3lau 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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PDB3lau Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L139 V147 E211 Y212 A213 L263
Binding residue
(residue number reindexed from 1)		L16 V24 E88 Y89 A90 L140
Annotation score1
Binding affinityMOAD: ic50=0.044uM
PDBbind-CN: -logKd/Ki=4.52,IC50=30uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3lau, PDBe:3lau, PDBj:3lau
PDBsum3lau
PubMed20167481
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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