Structure of PDB 3mu6 Chain A Binding Site BS03

Receptor Information

>3mu6 Chain A (length=71) Species: 9606 (Homo sapiens)

GRKKIQITRIMDERNRQVTFTKRKFGLMKKAYELSVLCDCEIALIIFNSS
NKLFQYASTDMDKVLLKYTAY

Ligand information

• Ligand ID: BXL
• InChI: InChI=1S/C20H23N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h1,3-6,8-13H,2,7,14-15,21H2,(H,22,24)(H,23,25)/b6-1+
• InChIKey: WWKBRKDVEBSJBW-LZCJLJQNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)NC(=O)CC=CCCCC(=O)Nc2ccccc2N
  CACTVS 3.370: Nc1ccccc1NC(=O)CCCC=CCC(=O)Nc2ccccc2
  CACTVS 3.370: Nc1ccccc1NC(=O)CCC/C=C/CC(=O)Nc2ccccc2
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)NC(=O)C/C=C/CCCC(=O)Nc2ccccc2N
  ACDLabs 12.01: O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2
• Formula: C20 H23 N3 O2
• Name: (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
• ZINC: ZINC000095920872
• PDB chain: 3mu6 Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mu6 Inhibition of the function of class IIa HDACs by blocking their interaction with MEF2.
• Resolution: 2.434 Å
• Binding residue (original residue number in PDB): D61 M62 D63 L66 L67
• Binding residue (residue number reindexed from 1): D60 M61 D62 L65 L66
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000977 RNA polymerase II transcription regulatory region sequence-specific DNA binding
• GO:0003677 DNA binding
• GO:0046983 protein dimerization activity

Biological Process

• GO:0045944 positive regulation of transcription by RNA polymerase II

External links

• PDB: RCSB:3mu6, PDBe:3mu6, PDBj:3mu6
• PDBsum: 3mu6
• PubMed: 22396528
• UniProt: Q02078|MEF2A_HUMAN Myocyte-specific enhancer factor 2A (Gene Name=MEF2A)