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Structure paper

TitleSystematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 50, Page 314-, Year 2011
Publish dateOct 14, 2010 (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. ...Hardegger, L.A. / Kuhn, B. / Spinnler, B. / Anselm, L. / Ecabert, R. / Stihle, M. / Gsell, B. / Thoma, R. / Diez, J. / Benz, J. / Plancher, J.M. / Hartmann, G. / Banner, D.W. / Haap, W. / Diederich, F.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:21184410
MethodsX-ray diffraction
Resolution0.9 - 1.6 Å
Structure data

PDB-2xu1:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-2xu3:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-2xu4:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-2xu5:
CATHEPSIN L WITH A NITRILE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

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

ChemComp-HOH:
WATER

ChemComp-XU3:
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-CL:
Unknown entry

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

ChemComp-GOL:
GLYCEROL

ChemComp-XU5:
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

ChemComp-FLC:
CITRATE ANION

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

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