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 | Isoliquiritigenin | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O | ||||
| InChI | 1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ | ||||
| InChIKey | DXDRHHKMWQZJHT-FPYGCLRLSA-N | ||||
| PubChem Compound ID | 638278 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6AJV Crystal structure of BRD4 in complex with isoliquiritigenin and DMSO (Cocktail No. 3) | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
MHHHHHHMST
43 NPPPPETSNP53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN 93 LPDYYKIIKT103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG 143 DDIVLMAEAL153 EKLFLQKINE163 LPT
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| PDB ID: 6AJX Crystal structure of BRD4 in complex with isoliquiritigenin in the absence of DMSO | ||||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [1] |
| PDB Sequence |
HHHHMSTNPP
46 PPETSNPNKP56 KRQTNQLQYL66 LRVVLKTLWK76 HQFAWPFQQP86 VDAVKLNLPD 96 YYKIIKTPMD106 MGTIKKRLEN116 NYYWNAQECI126 QDFNTMFTNC136 YIYNKPGDDI 146 VLMAEALEKL156 FLQKINELPT166
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4. FEBS J. 2019 May;286(9):1656-1667. | ||||
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