タイトル | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. |
---|
ジャーナル・号・ページ | J. Mol. Biol., Vol. 394, Page 747-763, Year 2009 |
---|
掲載日 | 2009年6月11日 (構造データの登録日) |
---|
著者 | Boyce, S.E. / Mobley, D.L. / Rocklin, G.J. / Graves, A.P. / Dill, K.A. / Shoichet, B.K. |
---|
リンク | J. Mol. Biol. / PubMed:19782087 |
---|
手法 | X線回折 |
---|
解像度 | 1.26 - 2.02 Å |
---|
構造データ | PDB-3ht6: 2-methylphenol in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.59 Å PDB-3ht7: 2-ethylphenol in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-3ht8: 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-3ht9: 2-methoxyphenol in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 2.02 Å PDB-3htb: 2-propylphenol in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.81 Å PDB-3htd: (Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-3htf: 4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-3htg: 2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.26 Å PDB-3hu8: 2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3hu9: Nitrosobenzene in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.46 Å PDB-3hua: 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-3huk: Benzylacetate in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-3huq: Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q 手法: X-RAY DIFFRACTION / 解像度: 1.45 Å |
---|
化合物 | ChemComp-JZ5: (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
|
---|
由来 | - enterobacteria phage t4 (ファージ)
|
---|
キーワード | HYDROLASE / GLYCOSIDASE / BACTERIOLYTIC ENZYME / Antimicrobial |
---|