Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00407 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 4 (BRD4) | ||||
| Synonyms | Protein HUNK1; HUNK1 | ||||
| Gene Name | BRD4 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 7,8,3',4'-tetrahydroxyflavone | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O | ||||
| InChI | 1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H | ||||
| InChIKey | ARYCMKPCDNHQCL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 688798 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7C2Z Bromodomain-containing 4 BD1 in complex with 3',4',7,8-Tetrahydroxyflavone | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
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| PDB ID: 7C6P Bromodomain-containing 4 BD2 in complex with 3',4',7,8- Tetrahydroxyflavonoid | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [1] |
| PDB Sequence |
QLKCCSGILK
362 EMFAKKHAAY372 AWPFYKPVDV382 EALGLHDYCD392 IIKHPMDMST402 IKSKLEAREY 412 RDAQEFGADV422 RLMFSNCYKY432 NPPDHEVVAM442 ARKLQDVFEM452 RFAKM |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of the natural product 3',4',7,8-tetrahydroxyflavone as a novel and potent selective BRD4 bromodomain 2 inhibitor. J Enzyme Inhib Med Chem. 2021 Dec;36(1):903-913. | ||||
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