蛋白结构数据

概述

主要内容为蛋白质结构数据，包含经过X射线单晶衍射、核磁共振、电子衍射等实验手段确定的生物大分子(蛋白质、核酸和糖)2.5维（以二维的形式表示三维的数据）结构数据，记录包括蛋白质结构、基本信息、实验数据、参考文献等。≥20万条

数据结构及样例

{
  "数据ID":"2",
  "基本信息": {
    "配体id": "001",
    "配体名称": "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID\n4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER",
    "配体缩写名": [
      "FKB-001"
    ],
    "蛋白质识别符": "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate",
    "分子式": "<td>C<sub>35</sub> H<sub>42</sub> F<sub>2</sub> N<sub>2</sub> O<sub>6</sub></td>",
    "分子量": "624.715",
    "类型": "NON-POLYMER",
    "SMILES": "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F",
    "inchi": "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1",
    "inchikey": "NBYCDVVSYOMFMS-VMPREFPWSA-N",
    "化学成分": "",
    "bird类型": "",
    "其他信息": "",
    "其他描述": ""
  },
  "结构属性": {
    "详细内容": {
      "形式电荷": "0",
      "原子数量": "87",
      "手性原子": "2",
      "化学键": "90",
      "芳香键": "18"
    }
  },
  "药物靶点": [
    {
      "靶点名称": "Peptidyl-prolyl cis-trans isomerase FKBP1A",
      "靶点序列": "MGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE",
      "药理作用": "unknown",
      "作用机制": ""
    }
  ]
}