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Structure paper

TitleContribution of ligand free energy of solvation to design new potent MMPs inhibitors.
Journal, issue, pagesJ. Med. Chem., Year 2012
Publish dateMay 4, 2011 (structure data deposition date)
AuthorsMordini, A. / Mori, M. / Massaro, A. / Calderone, V. / Fragai, M. / Luchinat, C.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.81 - 1.82 Å
Structure data

PDB-3rts:
Human MMP-12 catalytic domain in complex with*N*-Hydroxy-2-(2-phenylethylsulfonamido)acetamide
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-3rtt:
Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-KLG:
N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide

ChemComp-HOH:
WATER

ChemComp-KLH:
N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / MMP-12 / Matrix metalloproteinase / HYDROLASE-HYDROLASE INHIBITOR complex / Matrix / metalloproteinase

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