Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86597 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 2 (BRD2) | ||||
| Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
| Gene Name | BRD2 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 7-Chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC(=C1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3=O)Cl | ||||
| InChI | 1S/C13H6Cl2N2O4/c14-6-2-1-3-7(4-6)16-13-17-11(18)10-8(20-13)5-9(15)21-12(10)19/h1-5H,(H,16,17,18) | ||||
| InChIKey | YBBCXMKGFBMRLJ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 332174 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6JKE Discovery and the crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2. | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQ |
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| PDB ID: 7ENV crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1). | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [2] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQ |
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| PDB ID: 7EO5 Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
AAHGSNPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPD
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel pyrano 1,3 oxazine based ligand inhibits the epigenetic reader hBRD2 in glioblastoma. Biochem J. 2020 Jun 26;477(12):2263-2279. | ||||
| REF 2 | Structural investigation of a pyrano-1,3-oxazine derivative and the phenanthridinone core moiety against BRD2 bromodomains. Acta Crystallogr F Struct Biol Commun. 2022 Mar 1;78(Pt 3):119-127. | ||||
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