タイトル | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. |
---|
ジャーナル・号・ページ | Chem Sci, Vol. 10, Page 542-547, Year 2019 |
---|
掲載日 | 2018年5月16日 (構造データの登録日) |
---|
著者 | De Simone, A. / Georgiou, C. / Ioannidis, H. / Gupta, A.A. / Juarez-Jimenez, J. / Doughty-Shenton, D. / Blackburn, E.A. / Wear, M.A. / Richards, J.P. / Barlow, P.N. ...De Simone, A. / Georgiou, C. / Ioannidis, H. / Gupta, A.A. / Juarez-Jimenez, J. / Doughty-Shenton, D. / Blackburn, E.A. / Wear, M.A. / Richards, J.P. / Barlow, P.N. / Carragher, N. / Walkinshaw, M.D. / Hulme, A.N. / Michel, J. |
---|
リンク | Chem Sci / PubMed:30746096 |
---|
手法 | X線回折 |
---|
解像度 | 1.16 - 1.94 Å |
---|
構造データ | PDB-6gji: Cyclophilin A complexed with the tri-vector ligand 8. 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-6gjj: Cyclophilin A complexed with tri-vector ligand 2. 手法: X-RAY DIFFRACTION / 解像度: 1.38 Å PDB-6gjl: Cyclophilin A complexed with tri-vector ligand 10. 手法: X-RAY DIFFRACTION / 解像度: 1.16 Å PDB-6gjm: Cyclophilin A complexed with tri-vector ligand 4. 手法: X-RAY DIFFRACTION / 解像度: 1.354 Å PDB-6gjn: Cyclophilin A complexed with tri-vector ligand 15. 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-6gjp: Cyclophilin A complexed with tri-vector ligand 7. 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-6gjr: Cyclophilin A complexed with tri-vector ligand 9. 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-6gjy: Cyclophilin A complexed with tri-vector ligand 5. 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å |
---|
化合物 | ChemComp-F1E: ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
ChemComp-L36: ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
ChemComp-F1Q: ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
ChemComp-F0Q: 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
ChemComp-F0T: ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
ChemComp-F0W: ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
ChemComp-F1Z: ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate
|
---|
由来 | - homo sapiens (ヒト)
|
---|
キーワード | ISOMERASE / Cyclophilins / CypA / inhibitor / PPIase / complex |
---|