Structure of PDB 8fvs Chain A Binding Site BS01

Receptor Information

>8fvs Chain A (length=116) Species: 9606 (Homo sapiens)

KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG

Ligand information

• Ligand ID: YBE
• InChI: InChI=1S/C28H37N5O4/c1-16-25(17(2)37-32-16)18-9-14-23-22(15-18)31-26(21-7-6-8-24(34)30-21)33(23)20-12-10-19(11-13-20)29-27(35)36-28(3,4)5/h9,14-15,19-21H,6-8,10-13H2,1-5H3,(H,29,35)(H,30,34)/t19-,20+,21-/m0/s1
• InChIKey: RZFKUAQHDVKWMN-HBMCJLEFSA-N
• SMILES:
  ACDLabs 12.01: Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)C5CCCC(=O)N5
  CACTVS 3.385: Cc1onc(C)c1c2ccc3n([C@H]4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5
  CACTVS 3.385: Cc1onc(C)c1c2ccc3n([CH]4CC[CH](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=O)N5
• Formula: C28 H37 N5 O4
• Name: tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate
• PDB chain: 8fvs Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fvs Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): P1110 Q1113 V1115 L1120 N1168 R1173 V1174
• Binding residue (residue number reindexed from 1): P29 Q32 V34 L39 N87 R92 V93
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 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:8fvs, PDBe:8fvs, PDBj:8fvs
• PDBsum: 8fvs
• PubMed: 38664416
• UniProt: I3L466