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 | tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaen-9-yl]acetate | Ligand Info | |||
| Canonical SMILES | CC1=C(SC2=C1C(=NC(C3=NNC(=[N+]32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C | ||||
| InChI | 1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1 | ||||
| InChIKey | DNVXATUJJDPFDM-KRWDZBQOSA-O | ||||
| PubChem Compound ID | 49867179 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4QZS Crystal structure of the first bromodomain of human 3-fluoro tyrosine-labeled brd4 in complex with jq1 | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDKIIKTP 104 MDMGTIKKRL114 ENNWNAQECI126 QDFNTMFTNC136 INKPGDDIVL148 MAEALEKLFL 158 QKINELPTEE168
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| PDB ID: 3MXF Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fluorinated aromatic amino acids are sensitive 19F NMR probes for bromodomain-ligand interactions. ACS Chem Biol. 2014 Dec 19;9(12):2755-60. | ||||
| REF 2 | Selective inhibition of BET bromodomains. Nature. 2010 Dec 23;468(7327):1067-73. | ||||
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