Structure of PDB 7xne Chain A Binding Site BS01

Receptor Information

>7xne Chain A (length=115) Species: 9606 (Homo sapiens)

KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG

Ligand information

• Ligand ID: GHF
• InChI: InChI=1S/C26H25FN4O4/c1-14(32)16-8-20(17-12-28-31(13-17)18-4-5-18)25(27)22(9-16)29-26(34)21-11-23(15(2)33)30-7-6-19(35-3)10-24(21)30/h6-14,18,32H,4-5H2,1-3H3,(H,29,34)/t14-/m0/s1
• InChIKey: KKCORLIQMAQULG-AWEZNQCLSA-N
• SMILES:
  CACTVS 3.385: COc1ccn2c(cc(C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)[C@H](C)O)c2c1)C(C)=O
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cc(c(c(c1)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C5CC5)O
  CACTVS 3.385: COc1ccn2c(cc(C(=O)Nc3cc(cc(c3F)c4cnn(c4)C5CC5)[CH](C)O)c2c1)C(C)=O
  OpenEye OEToolkits 2.0.7: CC(c1cc(c(c(c1)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C5CC5)O
• Formula: C26 H25 F N4 O4
• Name: N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide
• PDB chain: 7xne Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7xne Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer.
• Resolution: 2.17 Å
• Binding residue (original residue number in PDB): L1109 P1110 V1115 L1120 N1168
• Binding residue (residue number reindexed from 1): L27 P28 V33 L38 N86
• Annotation score: 1

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:7xne, PDBe:7xne, PDBj:7xne
• PDBsum: 7xne
• PubMed: 34962793
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)