Structure of PDB 7fh2 Chain B Binding Site BS01

Receptor Information
>7fh2 Chain B (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNPPPPETSNPTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYY
KIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVL
MAEALEKLFLQKINELPT
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)		W81 Q85 L92 C136 N140 I146
Binding residue
(residue number reindexed from 1)		W33 Q37 L44 C88 N92 I98
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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