Danziger D J, Dean P M
Department of Pharmacology, University of Cambridge, U.K.
Proc R Soc Lond B Biol Sci. 1989 Mar 22;236(1283):115-24. doi: 10.1098/rspb.1989.0016.
The HSITE program proposed in the previous paper was written to define putative ligand-point regions that could be found at protein surfaces. These regions would represent positions for hydrogen-bonding acceptor and donor atoms. In this paper the prediction of the location of these regions is compared with: (1) the position of the oxygen atoms of water molecules on the hydrated proteins myoglobin and plastocyanin; and (2) the position of hydrogen-bonded atoms in methotrexate and NADPH co-crystallized with dihydrofolate reductase, and in amidinophenyl-pyruvate co-crystallized with trypsin. The prediction of ligand-point regions is in agreement with the surveys of experimental data for water-molecule positions in protein crystals and with the positions of hydrogen-bonding atoms found in co-crystallized ligands.
上一篇论文中提出的HSITE程序旨在定义可能存在于蛋白质表面的假定配体结合点区域。这些区域将代表氢键受体和供体原子的位置。在本文中，将这些区域位置的预测结果与以下内容进行了比较：（1）水分子中的氧原子在水合蛋白质肌红蛋白和质体蓝素上的位置；（2）与二氢叶酸还原酶共结晶的甲氨蝶呤和NADPH中氢键原子的位置，以及与胰蛋白酶共结晶的脒基苯基丙酮酸中氢键原子的位置。配体结合点区域的预测结果与蛋白质晶体中水分子位置的实验数据调查结果以及共结晶配体中氢键原子的位置一致。
