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Structure paper

TitleWater makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Journal, issue, pagesChemmedchem, Vol. 7, Page 1423-1434, Year 2012
Publish dateJul 29, 2011 (structure data deposition date)
AuthorsBiela, A. / Betz, M. / Heine, A. / Klebe, G.
External linksChemmedchem / PubMed:22733601
MethodsX-ray diffraction
Resolution1.28 - 1.6 Å
Structure data

PDB-3t73:
Thermolysin In Complex With UBTLN22
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3t74:
Thermolysin In Complex With UBTLN27
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-3t8f:
Thermolysin In Complex With UBTLN34
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-3t8g:
Thermolysin In Complex With UBTLN26
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-UBX:
N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide

ChemComp-GOL:
GLYCEROL

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

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-UBY:
N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine

ChemComp-UBU:
N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-ethyl-L-leucinamide

ChemComp-UBT:
N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine

Source
  • bacillus thermoproteolyticus (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / protease / metalloprotease / hydrolysis of peptide bonds / phosphoramidon / HYDROLASE-HYDROLASE INHIBITOR complex

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