Structure of PDB 7fh2 Chain D Binding Site BS01

Receptor Information
>7fh2 Chain D (length=104) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTI
KKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQK
INEL
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 D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 V87 L92 C136 N140 I146
Binding residue
(residue number reindexed from 1)		W21 Q25 V27 L32 C76 N80 I86
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)

[Back to BioLiP]