Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40556 | Target Info | |||
| Target Name | Bromodomain-containing protein 4 (BRD4) | ||||
| Synonyms | Protein HUNK1; HUNK1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BRD4 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-Hydroxy-4-[5-(Morpholin-4-Yl)-7-Oxo-7h-Thieno[3,2-B]pyran-3-Yl]benzamide | Ligand Info | |||
| Canonical SMILES | C1COCCN1C2=CC(=O)C3=C(O2)C(=CS3)C4=CC=C(C=C4)C(=O)NO | ||||
| InChI | 1S/C18H16N2O5S/c21-14-9-15(20-5-7-24-8-6-20)25-16-13(10-26-17(14)16)11-1-3-12(4-2-11)18(22)19-23/h1-4,9-10,23H,5-8H2,(H,19,22) | ||||
| InChIKey | SEKOPSVILCFYRX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 118547301 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5U2F BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA | ||||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [1] |
| PDB Sequence |
TNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEETEIM172 I
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| PDB ID: 5U2C BRD4 second bromodomain (BD2) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA | ||||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | No | [1] |
| PDB Sequence |
GILPAPEKSS
348 KVSEQLKCCS358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM 398 DMSTIKSKLE408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD 448 VFEMRFAKMP458
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Dual-activity PI3K-BRD4 inhibitor for the orthogonal inhibition of MYC to block tumor growth and metastasis. Proc Natl Acad Sci U S A. 2017 Feb 14;114(7):E1072-E1080. | ||||
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