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Structure paper

TitleFragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Journal, issue, pagesChemmedchem, Vol. 5, Page 930-940, Year 2010
Publish dateOct 29, 2008 (structure data deposition date)
AuthorsEnglert, L. / Silber, K. / Steuber, H. / Brass, S. / Over, B. / Gerber, H.D. / Heine, A. / Diederich, W.E. / Klebe, G.
External linksChemmedchem / PubMed:20394106
MethodsX-ray diffraction
Resolution1.68 - 1.95 Å
Structure data

PDB-3f28:
Thermolysin inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-3f2p:
Thermolysin inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3fcq:
Thermolysin inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-S7B:
2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid

ChemComp-HOH:
WATER

ChemComp-S3B:
3-methyl-2-(propanoyloxy)benzoic acid

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-M3S:
2-(acetyloxy)-3-methylbenzoic acid

Source
  • bacillus thermoproteolyticus (bacteria)
KeywordsHYDROLASE / protein fragment complex / Calcium / Metal-binding / Metalloprotease / Protease / Secreted / Zinc / Zymogen

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