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 | Fedratinib | Ligand Info | |||
| Canonical SMILES | CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4 | ||||
| InChI | 1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | ||||
| InChIKey | JOOXLOJCABQBSG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 16722836 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4PS5 Crystal structure of the first bromodomain of human BRD4 in complex with TG101348 | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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| PDB ID: 4OGJ Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 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 | Acetyl-lysine binding site of bromodomain-containing protein 4 (BRD4) interacts with diverse kinase inhibitors. ACS Chem Biol. 2014 May 16;9(5):1160-71. | ||||
| REF 2 | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology. Nat Chem Biol. 2014 Apr;10(4):305-12. | ||||
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