4dm3 | pdb_00004dm3

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

spinqualitylabelsall models 4dm3, resolution 2.40Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4dm3 is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.4001Å Ligands: IMD, RCO, SAH Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function PNMT_HUMAN Converts noradrenaline to adrenaline. Publication Abstract from PubMed 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. Missing fragments: detecting cooperative binding in fragment-based drug design.,Nair PC, Malde AK, Drinkwater N, Mark AE ACS Med Chem Lett. 2012 Feb 14;3(4):322-6. doi: 10.1021/ml300015u. eCollection, 2012 Apr 12. PMID:24900472 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Phenylethanolamine N-methyltransferase

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