QM - Accelrys
QM - Accelrys
QM - Accelrys
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<strong>QM</strong>/MM Application: Optimization of MMP Binding Sites<br />
• Previous study 1 describes design and docking studies with matrix<br />
metalloproteinase-9 (MMP-9) and a set of hydroxamate inhibitors<br />
• The study was replicated in Discovery Studio 2.1<br />
– Sketch “Compound 1”<br />
– Dock to MMP9 receptor (PDB ID 1GKC) with CDOCKER<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
Top docked pose using CDOCKER<br />
1. J. Med. Chem, 2005, 48, 5437-5447<br />
2. J. Med. Chem. 2002, 45, 919-929<br />
Known hydroxamate interactions in MMP-9<br />
binding site 2<br />
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