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Structure paper

TitleDisplacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Journal, issue, pagesBiochim. Biophys. Acta, Vol. 1800, Page 1192-1202, Year 2010
Publish dateDec 18, 2008 (structure data deposition date)
AuthorsEnglert, L. / Biela, A. / Zayed, M. / Heine, A. / Hangauer, D. / Klebe, G.
External linksBiochim. Biophys. Acta / PubMed:20600625
MethodsX-ray diffraction
Resolution1.56 - 1.97 Å
Structure data

PDB-3flf:
Thermolysin inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-3fv4:
Thermolysin inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-UB3:
N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-1U4:
N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine

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

Source
  • bacillus thermoproteolyticus (bacteria)
KeywordsHYDROLASE / protease phosphonamidate inhibitor / Metal-binding / Metalloprotease / Protease / Secreted / Zymogen

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