Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86399 | Target Info | |||
| Target Name | Bromodomain-containing protein 2 (BRD2) | ||||
| Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BRD2 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 6(5H)-Phenanthridinone | Ligand Info | |||
| Canonical SMILES | C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O | ||||
| InChI | 1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15) | ||||
| InChIKey | RZFVLEJOHSLEFR-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1853 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5XHK Crystal structure of the BRD2-BD2 in complex with phenanthridinone | ||||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [1] |
| PDB Sequence |
AAHGSNPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPD
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| PDB ID: 7ENZ Crystal structure of Phenanthredinone moiety in complex with the second bromodomain of BRD2 (BRD2-BD2). | ||||||
| Method | X-ray diffraction | Resolution | 1.70 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 | Insights into the crystal structure of BRD2-BD2 - phenanthridinone complex and theoretical studies on phenanthridinone analogs. J Biomol Struct Dyn. 2018 Jul;36(9):2342-2360. | ||||
| 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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