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Understanding the Crystal Structure and Binding Mode of Ro 31-4724 to Collagenase

Explore the crystal structure of Ro 31-4724 (IC50 = 9nM) binding to collagenase, forming chelating interactions with the zinc ion. The inhibitor's amid groups create hydrogen bonds with the enzyme, while its Leucine side chain fills the S1' pocket. Discover more about the inhibitor's interactions with the enzyme pockets and solvent.

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Understanding the Crystal Structure and Binding Mode of Ro 31-4724 to Collagenase

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  1. Abb. 25.14 Kristallstruktur mit dem Bindungsmodus von Ro 31-4724 (25.35,IC50 = 9 nM) an Collagenase. Die Hydroxamsäure bindet chelatartig an das Zinkion. Beide Amidgruppen bilden Wasserstoffbrücken zum Enzym aus. Die Leucin-Seitenkette des Inhibitors in der P1'-Position füllt die ins Proteininnere ausgerichtete S1'-Tasche aus. Die Alanin-Methylgruppe bindet in der S3'-Tasche, wogegen die Leucinseitenkette in Position P2' ins Lösungsmittel ragt, da die S2’-Tasche praktisch nicht ausgebildet ist.

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