Structure of PDB 8cno Chain B Binding Site BS03

Receptor Information

>8cno Chain B (length=277) Species: 9606 (Homo sapiens)

KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDF
RGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQN
VDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGR
LCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRP
SGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGL
EIPAWDGPRVLERALPPLPRPPTPKLE

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: 8cno Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cno Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): P62 F64 F82 F86 V115 M157 I185
• Binding residue (residue number reindexed from 1): P48 F50 F68 F72 V101 M143 I164
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.-
  2.3.1.286: protein acetyllysine N-acetyltransferase.
  2.4.2.-

Gene Ontology

Molecular Function

• GO:0070403 NAD+ binding

External links

• PDB: RCSB:8cno, PDBe:8cno, PDBj:8cno
• PDBsum: 8cno
• UniProt: Q8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)