タイトル | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. |
---|
ジャーナル・号・ページ | J. Med. Chem., Vol. 64, Page 11379-11394, Year 2021 |
---|
掲載日 | 2020年10月30日 (構造データの登録日) |
---|
著者 | Newman, H. / Krajnc, A. / Bellini, D. / Eyermann, C.J. / Boyle, G.A. / Paterson, N.G. / McAuley, K.E. / Lesniak, R. / Gangar, M. / von Delft, F. ...Newman, H. / Krajnc, A. / Bellini, D. / Eyermann, C.J. / Boyle, G.A. / Paterson, N.G. / McAuley, K.E. / Lesniak, R. / Gangar, M. / von Delft, F. / Brem, J. / Chibale, K. / Schofield, C.J. / Dowson, C.G. |
---|
リンク | J. Med. Chem. / PubMed:34337941 |
---|
手法 | X線回折 |
---|
解像度 | 1.36 - 2.17 Å |
---|
構造データ | PDB-7atm: Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1) 手法: X-RAY DIFFRACTION / 解像度: 1.582 Å PDB-7ato: Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2) 手法: X-RAY DIFFRACTION / 解像度: 1.587 Å PDB-7atw: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3) 手法: X-RAY DIFFRACTION / 解像度: 1.44 Å PDB-7atx: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4) 手法: X-RAY DIFFRACTION / 解像度: 1.795 Å PDB-7au0: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7) 手法: X-RAY DIFFRACTION / 解像度: 2.17 Å PDB-7au1: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12) 手法: X-RAY DIFFRACTION / 解像度: 1.36 Å PDB-7au8: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13) 手法: X-RAY DIFFRACTION / 解像度: 1.79 Å PDB-7au9: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14) 手法: X-RAY DIFFRACTION / 解像度: 2.137 Å PDB-7aub: Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15) 手法: X-RAY DIFFRACTION / 解像度: 1.907 Å PDB-7auh: Structure of P. aeruginosa PBP3 in complex with vaborbactam 手法: X-RAY DIFFRACTION / 解像度: 2.012 Å |
---|
化合物 | ChemComp-RZZ: 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid
ChemComp-S1B: 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
ChemComp-S0Z: methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate
ChemComp-S08: 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
ChemComp-S0Q: 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
ChemComp-S1E: N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
ChemComp-S1K: 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
|
---|
由来 | - pseudomonas aeruginosa pao1 (緑膿菌)
- pseudomonas aeruginosa (緑膿菌)
|
---|
キーワード | HYDROLASE / D / D-transpeptidase / boron-binding / trivalency / divalency |
---|