Structure of PDB 5btr Chain C Binding Site BS04

Receptor Information

>5btr Chain C (length=322) Species: 9606 (Homo sapiens)

DNLLFGDEIITNDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETIPP
PELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQESKKIIVLTGY
ARLAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFI
ALSDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDC
EAVRGDIFNQVVPRCAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVI
GSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINEL
CHRLGGEYAKLSFLPPNRYIFH

Ligand information

• Ligand ID: STL
• InChI: InChI=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+
• InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
  CACTVS 3.341: Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
  ACDLabs 10.04: Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
  CACTVS 3.341: Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
  OpenEye OEToolkits 1.5.0: c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
• Formula: C14 H12 O3
• Name: RESVERATROL
• ChEMBL: CHEMBL165
• DrugBank: DB02709
• ZINC: ZINC000000006787
• PDB chain: 5btr Chain C Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5btr Structural basis for allosteric, substrate-dependent stimulation of SIRT1 activity by resveratrol
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): I223 F414 G415
• Binding residue (residue number reindexed from 1): I61 F225 G226
• Annotation score: 1
• Binding affinity: BindingDB: EC50=46200nM

Enzymatic activity

• Catalytic site (original residue number in PDB): N346 D348 H363
• Catalytic site (residue number reindexed from 1): N166 D168 H183
• Enzyme Commision number: 2.3.1.-
  2.3.1.286: protein acetyllysine N-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0070403 NAD+ binding

External links

• PDB: RCSB:5btr, PDBe:5btr, PDBj:5btr
• PDBsum: 5btr
• PubMed: 26109052
• UniProt: Q96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)