3'-Chlor-3,5-dibrom-4'-methyl-salicylanilid | 6137-57-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3'-Chlor-3,5-dibrom-4'-methyl-salicylanilid
• 英文别名: 3,5-Dibrom-salicylsaeure-(3-chlor-4-methyl-anilid)；3,5-dibromo-N-(3-chloro-4-methylphenyl)-2-hydroxybenzamide
• CAS: 6137-57-1
• 化学式: C₁₄H₁₀Br₂ClNO₂
• 分子量: 419.5
• InChiKey: PIZBDJHIOBGFPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  2

文献信息

• CRYSTAL STRUCTURE OF BIFUNCTIONAL TRANSGLYCOSYLASE PBP1B FROM E. COLI AND INHIBITORS THEREOF
  申请人：ACADEMIA SINICA

  公开号：US20150232417A1

  公开（公告）日：2015-08-20

  Crystal structure at 2.16 Å resolution of full-length Escherichia coli penicillin-binding protein 1b (PBP1b) in complex with its inhibitor moenomycin, is provided. 3D structures of amino acid residues involved in moenomycin binding and transglycosylation activity are identified. Binding sites for peptidoglycan synthesis inhibitors comprising amino acid residues from transglycosylase (TG), UvrB domain 2 homolog (UB2H) and transmembrane (TM) domains of PBP1b are identified at atomic level resolution. Rational drug design, based on the atomic coordinates, are disclosed. Methods for screening for antibiotics using anisotropic binding and transglycosylase inhibitor assays and novel antibiotics based on the screening assays are provided.

  提供了Escherichia coli全长青霉素结合蛋白1b（PBP1b）与其抑制剂莫诺霉素复合物的2.16Å分辨率的晶体结构。确定了参与莫诺霉素结合和转醣基化活性的氨基酸残基的三维结构。确定了由PBP1b的转醣酶（TG）、UvrB域2同源物（UB2H）和跨膜（TM）结构中的氨基酸残基组成的肽聚糖合成抑制剂的结合位点。基于原子坐标的合理药物设计被揭示。提供了使用各向异性结合和转醣酶抑制剂测定的筛选抗生素的方法和基于筛选测定的新型抗生素。
• CRYSTAL STRUCTURE OF BIFUNCTIONAL TRANSGLYCOSYLASE PBP1B FROM E. COLI AND INHIBITORS THEREOF
  申请人：Wong Chi-Huey

  公开号：US20100121107A1

  公开（公告）日：2010-05-13

  The crystal structure at 2.16 Å resolution of the full-length bacterial bifunctional transglycosylase penicillin-binding protein 1b (PBP1b) from Escherichia coli , in complex with its inhibitor moenomycin, is provided. The atomic coordinates of the complex as well as the moenomycin binding site are provided. Three dimensional structures of amino acid residues involved in moenomycin binding and transglycosylation activity are identified. Binding site for peptidoglycan synthesis inhibitors comprising inhibitor-binding site comprises amino acid residues from at least one of transglycosylase (TG), UvrB domain 2 homolog (UB2H) and transmembrane (TM) domains of PBP1b are identified at an atomic level of resolution. Methods for rational drug design based on the atomic coordinates are provided. Methods for screening for antibiotics based on anisotropic binding assay and transglycosylase inhibitor assays are provided. Novel antibiotics based on the screening assays of the invention are disclosed.
• US9890111B2
  申请人：——

  公开号：US9890111B2

  公开（公告）日：2018-02-13
• [EN] CRYSTAL STRUCTURE OF BIFUNCTIONAL TRANSGLYCOSYLASE PBP1B FROM E.COLI AND INHIBITORS THEREOF<br/>[FR] STRUCTURE CRISTALLINE DE LA PBPIB BIFONCTIONNELLE À ACTIVITÉ TRANSGLYCOSYLASE PROVENANT DE E.COLI ET SES INHIBITEURS
  申请人：ACADEMIA SINICA

  公开号：WO2010011304A2

  公开（公告）日：2010-01-28

  The crystal structure at 2.16 A resolution of the full-length bacterial bifunctional transglycosylase penicillin-binding protein Ib (PBPIb) from Escherichia coli, in complex with its inhibitor moenomycin, is provided. The atomic coordinates of the complex as well as the moenomycin binding site are provided. Three dimensional structures of amino acid residues involved in moenomycin binding and transglycosylation activity are identified. Binding site for peptidoglycan synthesis inhibitors comprising inhibitor- binding site comprises amino acid residues from at least one of transglycosylase (TG), UvrB domain 2 homolog (UB2H) and transmembrane (TM) domains of PBPIb are identified at an atomic level of resolution. Methods for rational drug design based on the atomic coordinates are provided. Methods for screening for antibiotics based on anisotropic binding assay and transglycosylase inhibitor assays are provided. Novel antibiotics based on the screening assays of the invention are disclosed.