4ktj

Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-1H-pyrazol-4-yl)phenol

spinqualitylabelsall models 4ktj, resolution 1.35Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4ktj is a 1 chain structure with sequence from Myctu. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: HEM, KTJ, SO4 Related: 4ktf, 4ktk, 4ktl Gene: Rv2276, RVBD_2276 (MYCTU) Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Freedom to merge: A combination of crystal structure examination and in silico predictions made it possible to overcome the conformational limitations of fragment merging and escape the internal strain in a series of weakly binding merged fragments that target M. tuberculosis CYP121. The insights attained provide a new perspective and guide for prioritizing synthetic efforts toward fragment merging in future and ongoing fragment-based ligand discovery campaigns. Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121.,Hudson SA, Surade S, Coyne AG, McLean KJ, Leys D, Munro AW, Abell C ChemMedChem. 2013 Jun 20. doi: 10.1002/cmdc.201300219. PMID:23788280 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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