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Structure paper

TitleLowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Journal, issue, pagesBiochemistry, Vol. 37, Page 16839-16845, Year 1998
Publish dateOct 7, 1998 (structure data deposition date)
AuthorsKhan, A.R. / Parrish, J.C. / Fraser, M.E. / Smith, W.W. / Bartlett, P.A. / James, M.N.
External linksBiochemistry / PubMed:9836576
MethodsX-ray diffraction
Resolution0.95 - 1.41 Å
Structure data

PDB-1bxo:
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE
Method: X-RAY DIFFRACTION / Resolution: 0.95 Å

PDB-1bxq:
ACID PROTEINASE (PENICILLOPEPSIN) COMPLEX WITH PHOSPHONATE INHIBITOR.
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

Chemicals

ChemComp-MAN:
alpha-D-mannopyranose

ChemComp-SO4:
SULFATE ION

ChemComp-PP7:
METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-PP8:
2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER

Source
  • penicillium janthinellum (fungus)
KeywordsHYDROLASE / PHOSPHONATE INHIBITORS / MACROCYCLE

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