Structure of PDB 6fqo Chain A Binding Site BS01

Receptor Information

>6fqo Chain A (length=115) Species: 9606 (Homo sapiens)

KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG

Ligand information

• Ligand ID: E2T
• InChI: InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)
• InChIKey: STAVPWADWLEVHH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=C(ON(C4=O)C)C)C(=O)C
  CACTVS 3.385: CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
• Formula: C26 H24 N2 O6
• Name: ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
• ChEMBL: CHEMBL4203144
• PDB chain: 6fqo Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6fqo Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): L1109 P1110 Q1113 V1115 L1120 N1168 R1173 V1174
• Binding residue (residue number reindexed from 1): L27 P28 Q31 V33 L38 N86 R91 V92
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.14uM
  PDBbind-CN: -logKd/Ki=6.85,IC50=0.140uM
  BindingDB: IC50=140nM

Enzymatic activity

• Enzyme Commision number: 2.3.1.-
  2.3.1.48: histone acetyltransferase.

Gene Ontology

Molecular Function

• GO:0004402 histone acetyltransferase activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription

External links

• PDB: RCSB:6fqo, PDBe:6fqo, PDBj:6fqo
• PDBsum: 6fqo
• PubMed: 30258543
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)