Structure of PDB 3wf6 Chain A Binding Site BS02

Receptor Information
>3wf6 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKTKAERNI
LEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTAC
FYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESIHD
GTVTHTFCGTIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGE
NRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEV
QAHPFFRHINWEELLARKVEPPFKPLLQ
Ligand information
Ligand IDFZ9
InChIInChI=1S/C18H16N6/c1-2-4-16-13(3-1)14(9-19-16)12-5-7-24(8-6-12)18-15-10-22-23-17(15)20-11-21-18/h1-5,9-11,19H,6-8H2,(H,20,21,22,23)
InChIKeyQOXYIHCPHZOWJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C3=CCN(CC3)c4c5cn[nH]c5ncn4
CACTVS 3.385C1CC(=CCN1c2ncnc3[nH]ncc23)c4c[nH]c5ccccc45
ACDLabs 12.01n1c(c2c(nc1)nnc2)N5CC=C(c4c3ccccc3nc4)CC5
FormulaC18 H16 N6
Name4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-pyrazolo[3,4-d]pyrimidine
ChEMBL
DrugBank
ZINCZINC000012556526
PDB chain3wf6 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wf6 Crystal structures of the S6K1 kinase domain in complexes with inhibitors
Resolution2.031 Å
Binding residue
(original residue number in PDB)		G98 G100 V105 A121 E173 L175 M225 K241
Binding residue
(residue number reindexed from 1)		G14 G16 V21 A37 E77 L79 M129 K145
Annotation score1
Binding affinityMOAD: ic50=33nM
PDBbind-CN: -logKd/Ki=7.48,IC50=33nM
Enzymatic activity
Catalytic site (original residue number in PDB) D218 K220 E222 N223 D236 T256
Catalytic site (residue number reindexed from 1) D122 K124 E126 N127 D140 T160
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:3wf6, PDBe:3wf6, PDBj:3wf6
PDBsum3wf6
PubMed25078151
UniProtP23443|KS6B1_HUMAN Ribosomal protein S6 kinase beta-1 (Gene Name=RPS6KB1)

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