Structure of PDB 7fh2 Chain B Binding Site BS02

Receptor Information

>7fh2 Chain B (length=118) Species: 9606 (Homo sapiens)

TNPPPPETSNPTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYY
KIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVL
MAEALEKLFLQKINELPT

Ligand information

• Ligand ID: 4JI
• InChI: InChI=1S/C23H27NO6/c1-15(25)24-11-10-16-13-22(29-4)23(30-5)14-19(16)20(26)8-6-17-12-18(27-2)7-9-21(17)28-3/h6-9,12-14H,10-11H2,1-5H3,(H,24,25)/b8-6+
• InChIKey: LAUMQBPBNOMJLM-SOFGYWHQSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
  OpenEye OEToolkits 2.0.7: CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2cc(ccc2OC)OC)OC)OC
  CACTVS 3.385: COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
  OpenEye OEToolkits 2.0.7: CC(=O)NCCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC)OC
• Formula: C23 H27 N O6
• Name: N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
• ChEMBL: CHEMBL2030214
• ZINC: ZINC000004040510
• PDB chain: 7fh2 Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fh2 A chalcone derivative suppresses TSLP induction in mice and human keratinocytes through binding to BET family proteins.
• Resolution: 2.492 Å
• Binding residue (original residue number in PDB): K91 L92
• Binding residue (residue number reindexed from 1): K43 L44
• Annotation score: 1

External links

• PDB: RCSB:7fh2, PDBe:7fh2, PDBj:7fh2
• PDBsum: 7fh2
• PubMed: 34757034
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)