Structure of PDB 6xv6 Chain B Binding Site BS03

Receptor Information

>6xv6 Chain B (length=279) Species: 9606 (Homo sapiens)

DKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPD
FRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQ
NVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATG
RLCTVAACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQI
RPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHL
GLEIPAWDGPRVLERALPPLPRPPTPKLE

Ligand information

• Ligand ID: NCA
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
• InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(cnc1)C(=O)N
  CACTVS 3.341: NC(=O)c1cccnc1
  ACDLabs 10.04: O=C(N)c1cccnc1
• Formula: C6 H6 N2 O
• Name: NICOTINAMIDE
• ChEMBL: CHEMBL1140
• DrugBank: DB02701
• ZINC: ZINC000000005878
• PDB chain: 6xv6 Chain B Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xv6 Binding site for activator MDL-801 on SIRT6.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): I61 P62 F64 F86 N114 V115 D116
• Binding residue (residue number reindexed from 1): I48 P49 F51 F73 N101 V102 D103
• Annotation score: 5
• Binding affinity: BindingDB: IC50=120000nM

Enzymatic activity

• Catalytic site (original residue number in PDB): P62 D63 F64 R65 N114 D116 H133
• Catalytic site (residue number reindexed from 1): P49 D50 F51 R52 N101 D103 H120
• 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:6xv6, PDBe:6xv6, PDBj:6xv6
• PDBsum: 6xv6
• PubMed: 33649599
• UniProt: Q8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)