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Structure paper

TitleConformationally restricted calpain inhibitors.
Journal, issue, pagesChem Sci, Vol. 6, Page 6865-6871, Year 2015
Publish dateOct 21, 2014 (structure data deposition date)
AuthorsAdams, S.E. / Robinson, E.J. / Miller, D.J. / Rizkallah, P.J. / Hallett, M.B. / Allemann, R.K.
External linksChem Sci / PubMed:28757975
MethodsX-ray diffraction
Resolution1.64 - 1.97 Å
Structure data

PDB-4wq2:
Human calpain PEF(S) with (Z)-3-(6-bromondol-3-yl)-2-mercaptoacrylic acid bound
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-4wq3:
Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-bromoindol-3-yl)acrylic acid) bound
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5d69:
Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-iodoindol-3-yl)acrylic acid) bound
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

Chemicals

ChemComp-3SU:
(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

ChemComp-CA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-57T:
(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Calpain / Domain VI / PEF(S) / Human / Calcium Binding / Protease / EF-Hand / calcium binding domain / cysteine protease / mercaptoacrylic acid

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