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 | Apabetalone | Ligand Info | |||
| Canonical SMILES | CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2 | ||||
| InChI | 1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) | ||||
| InChIKey | NETXMUIMUZJUTB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135564749 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4J1P X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [1] |
| PDB Sequence |
SMGKLSEQLK
351 HCNGILKELL361 SKKHAAYAWP371 FYKPVDASAL381 GLHDYHDIIK391 HPMDLSTVKR 401 KMENRDYRDA411 QEFAADVRLM421 FSNCYKYNPP431 DHDVVAMARK441 LQDVFEFRYA 451 KMPD
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| PDB ID: 4MR5 Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-OH) | ||||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [2] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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| PDB ID: 4MR6 Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-208) | ||||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [2] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | RVX-208, an inducer of ApoA-I in humans, is a BET bromodomain antagonist.PLoS One.2013 Dec 31;8(12):e83190. | ||||
| REF 2 | RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain. Proc Natl Acad Sci U S A. 2013 Dec 3;110(49):19754-9. | ||||
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