4DM3

Crystal structure of human PNMT in complex adohcy, resorcinol and imidazole

Summary for 4DM3

• Entry DOI: 10.2210/pdb4dm3/pdb
• Descriptor: Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, RESORCINOL, ... (5 entities in total)
• Functional Keywords: transferase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 64819.15

Authors

Nair, P.C.,Malde, A.K.,Mark, A.E. (deposition date: 2012-02-06, release date: 2012-04-25, Last modification date: 2024-11-27)

Primary citation

Nair, P.C.,Malde, A.K.,Drinkwater, N.,Mark, A.E.
Missing fragments: detecting cooperative binding in fragment-based drug design.
ACS Med Chem Lett, 3:322-326, 2012

PubMed Abstract: The aim of fragment-based drug design (FBDD) is to identify molecular fragments that bind to alternate subsites within a given binding pocket leading to cooperative binding when linked. In this study, the binding of fragments to human phenylethanolamine N-methyltransferase is used to illustrate how (a) current protocols may fail to detect fragments that bind cooperatively, (b) theoretical approaches can be used to validate potential hits, and (c) apparent false positives obtained when screening against cocktails of fragments may in fact indicate promising leads.

PubMed: 24900472
DOI: 10.1021/ml300015u

Experimental method

X-RAY DIFFRACTION (2.4001 Å)