QM - Accelrys
QM - Accelrys
QM - Accelrys
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
<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)<br />
– Take First Pose, optimize protein-ligand complex with <strong>QM</strong>/MM<br />
His411<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
Zn<br />
His405<br />
1. J. Med. Chem, 2005, 48, 5437-5447<br />
2. J. Med. Chem. 2002, 45, 919-929<br />
Glu402<br />
His401<br />
<strong>QM</strong>/MM optimized distances and partial charges in a<br />
hydroxamate-MMP9 complex from a published study 1<br />
30
Change language