Structure of PDB 5btr Chain B Binding Site BS06

Receptor Information
>5btr Chain B (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDNLLFGDEIITNGSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPE
TIPPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQESKKIIV
LTGAGVSVSSGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRP
FFKFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQR
IIQCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMK
PEIVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHE
VPQILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLSSNITEQY
LFLPPNRYIFHGAEVY
Ligand information
Ligand IDSTL
InChIInChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
InChIKeyLUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
CACTVS 3.341Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
ACDLabs 10.04Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CACTVS 3.341Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
FormulaC14 H12 O3
NameRESVERATROL
ChEMBLCHEMBL165
DrugBankDB02709
ZINCZINC000000006787
PDB chain5btr Chain E Residue 101 [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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PDB5btr Structural basis for allosteric, substrate-dependent stimulation of SIRT1 activity by resveratrol
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L206 P211 I223 N226 E230 R446 P447
Binding residue
(residue number reindexed from 1)		L48 P53 I65 N68 E72 R288 P289
Annotation score1
Binding affinityBindingDB: EC50=46200nM
Enzymatic activity
Catalytic site (original residue number in PDB) P271 D272 F273 R274 N346 D348 H363
Catalytic site (residue number reindexed from 1) P113 D114 F115 R116 N188 D190 H205
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:5btr, PDBe:5btr, PDBj:5btr
PDBsum5btr
PubMed26109052
UniProtQ96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)

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