Structure of PDB 6iso Chain E Binding Site BS03

Receptor Information

>6iso Chain E (length=263) Species: 9606 (Homo sapiens)

KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDSNLQQYDLPYPEAIF
ELPFFFHNKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNID
GLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCP
VCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLT
EAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTE
EMRDLVQRETGKL

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 F 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
• Binding residue (residue number reindexed from 1): F50 I99 H117
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P155 D156 N229 D231 H248
• Catalytic site (residue number reindexed from 1): P34 D35 N98 D100 H117
• 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)