5VRN

CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.

Summary for 5VRN

Related5VRM 5VRL
DescriptorEnoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate (3 entities in total)
Functional Keywordsinha, enoyl-acyl reductase, tuberculosis, oxidoreductase
Biological sourceMycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
Total number of polymer chains6
Total molecular weight178767.31
Authors
Abendroth, J.,Edwards, T.E.,Lorimer, D. (deposition date: 2017-05-11, release date: 2018-05-16, Last modification date: 2018-12-05)
Primary citation
Xia, Y.,Zhou, Y.,Carter, D.S.,McNeil, M.B.,Choi, W.,Halladay, J.,Berry, P.W.,Mao, W.,Hernandez, V.,O'Malley, T.,Korkegian, A.,Sunde, B.,Flint, L.,Woolhiser, L.K.,Scherman, M.S.,Gruppo, V.,Hastings, C.,Robertson, G.T.,Ioerger, T.R.,Sacchettini, J.,Tonge, P.J.,Lenaerts, A.J.,Parish, T.,Alley, M.
Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1:e201800025-e201800025, 2018
PubMed: 30456352 (PDB entries with the same primary citation)
DOI: 10.26508/lsa.201800025
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.55 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2623 0.4% 2.6% 2.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution