Structure of PDB 6iso Chain A Binding Site BS03

Receptor Information

>6iso Chain A (length=270) Species: 9606 (Homo sapiens)

GKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPYSNLQQYDLP
YPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLR
LYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMA
DRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEV
EPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLV
ELLGWTEEMRDLVQRETGKL

Ligand information

• Ligand ID: CRD
• InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
• InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: C\C=C\C=O
  ACDLabs 10.04: O=C/C=C/C
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CC=CC=O
• Formula: C4 H6 O
• Name: (2E)-BUT-2-ENAL;
  CROTONALDEHYDE
• ChEMBL: CHEMBL1086445
• DrugBank: DB04381
• ZINC: ZINC000001686876
• PDB chain: 6iso Chain C Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6iso Identification of 'erasers' for lysine crotonylated histone marks using a chemical proteomics approach.
• Resolution: 2.95 Å
• Binding residue (original residue number in PDB): F180 I230 H248 V292
• Binding residue (residue number reindexed from 1): F56 I106 H124 V168
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P155 D156 F157 R158 N229 D231 H248
• Catalytic site (residue number reindexed from 1): P35 D36 F37 R38 N105 D107 H124
• Enzyme Commision number: 2.3.1.286: protein acetyllysine N-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0017136 NAD-dependent histone deacetylase activity
• GO:0051287 NAD binding
• GO:0070403 NAD+ binding

External links

• PDB: RCSB:6iso, PDBe:6iso, PDBj:6iso
• PDBsum: 6iso
• PubMed: 25369635
• UniProt: Q9NTG7|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)