5IBI

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a

Summary for 5IBI

DescriptorCytochrome P450 121 CYP121, SULFATE ION, 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol, ... (5 entities in total)
Functional Keywordsmycobacterium tuberculosis cyp121 fragment based inhibitor screening, oxidoreductase
Biological sourceMycobacterium tuberculosis
Total number of polymer chains1
Total molecular weight44583.94
Authors
Levy, C. (deposition date: 2016-02-22, release date: 2016-04-06, Last modification date: 2016-04-27)
Primary citation
Kavanagh, M.E.,Coyne, A.G.,McLean, K.J.,James, G.G.,Levy, C.W.,Marino, L.B.,de Carvalho, L.P.,Chan, D.S.,Hudson, S.A.,Surade, S.,Leys, D.,Munro, A.W.,Abell, C.
Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59:3272-3302, 2016
PubMed: 27002486 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.6b00007
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.2333000.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report