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TitleHalogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Journal, issue, pagesChemmedchem, Vol. 6, Page 2048-, Year 2011
Publish dateMay 18, 2011 (structure data deposition date)
AuthorsHardegger, L.A. / Kuhn, B. / Spinnler, B. / Anselm, L. / Ecabert, R. / Stihle, M. / Gsell, B. / Thoma, R. / Diez, J. / Benz, J.M. ...Hardegger, L.A. / Kuhn, B. / Spinnler, B. / Anselm, L. / Ecabert, R. / Stihle, M. / Gsell, B. / Thoma, R. / Diez, J. / Benz, J.M. / Plancher, J. / Hartmann, G. / Isshiki, Y. / Morikami, K. / Shimma, N. / Haap, W. / Banner, D.W. / Diederich, F.
External linksChemmedchem / PubMed:21898833
MethodsX-ray diffraction
Resolution1.14 - 1.4 Å
Structure data

PDB-2yj2:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-2yj8:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-2yj9:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-2yjb:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-2yjc:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

Chemicals

ChemComp-YJ2:
(2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-YJ8:
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

ChemComp-YJ9:
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

ChemComp-424:
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / DRUG DESIGN / THIOL PROTEASE / INHIBITOR

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