Structure of PDB 5btr Chain A Binding Site BS04

Receptor Information
>5btr Chain A (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNLLFGDEIITNGSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETI
PPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQESKKIIVLT
GAGVSVSSGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFF
KFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRII
QCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPE
IVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVP
QILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLSSNPVKLSEI
TEQYLFLPPNRYIFHGAEVY
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 A Residue 702 [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)		T209 P212 D292 Q294 D298 K444
Binding residue
(residue number reindexed from 1)		T49 P52 D132 Q134 D138 K284
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) P111 D112 F113 R114 N186 D188 H203
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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