Structure of PDB 5btr Chain A Binding Site BS03

Receptor Information

>5btr Chain A (length=370) Species: 9606 (Homo sapiens)

DNLLFGDEIITNGSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETI
PPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQESKKIIVLT
GAGVSVSSGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFF
KFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRII
QCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPE
IVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVP
QILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLSSNPVKLSEI
TEQYLFLPPNRYIFHGAEVY

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 5btr Chain A Residue 701

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): C371 C374 C395 C398
• Binding residue (residue number reindexed from 1): C211 C214 C235 C238
• Annotation score: 1

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

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)