How does 7-deazaguanine (7DG) bind to human purine nucleoside phosphorylase (HsPNP)?

Label:chem

Topic
The binding of 7-deazaguanine (7DG) to human purine nucleoside phosphorylase (HsPNP) is crucial for understanding its inhibitory mechanism. The study involves crystallographic and molecular dynamics analyses to elucidate the binding interactions.

From: "Crystal structure and molecular dynamics studies of human purine nucleoside phosphorylase complexed with 7-deazaguanine", Journal of Structural Biology, Volume 169, Issue 3, March 2010, Pages 379-388
Answer
7-deazaguanine (7DG) binds to HsPNP in the classical binding site, forming two intermolecular hydrogen bonds with residues Glu201 and Asn243. Additionally, 7DG makes hydrophobic contacts with other residues in the binding pocket, including Ala116, Ala117, Gly118, Val217, and Phe200. Molecular dynamics simulations show that these interactions stabilize the complex, with 7DG maintaining a stable conformation within the binding site over a 4 ns simulation period.
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