Structure of PDB 7fh2 Chain C Binding Site BS01

Receptor Information
>7fh2 Chain C (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTI
KKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQK
INELPT
Ligand information
Ligand ID4JI
InChIInChI=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+
InChIKeyLAUMQBPBNOMJLM-SOFGYWHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
OpenEye OEToolkits 2.0.7CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2cc(ccc2OC)OC)OC)OC
CACTVS 3.385COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
OpenEye OEToolkits 2.0.7CC(=O)NCCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC)OC
FormulaC23 H27 N O6
NameN-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
ChEMBLCHEMBL2030214
DrugBank
ZINCZINC000004040510
PDB chain7fh2 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7fh2 A chalcone derivative suppresses TSLP induction in mice and human keratinocytes through binding to BET family proteins.
Resolution2.492 Å
Binding residue
(original residue number in PDB)		K91 L92 N93
Binding residue
(residue number reindexed from 1)		K31 L32 N33
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7fh2, PDBe:7fh2, PDBj:7fh2
PDBsum7fh2
PubMed34757034
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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