6QBS

The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K

Summary for 6QBS

DescriptorCathepsin K, (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide, CALCIUM ION, ... (5 entities in total)
Functional Keywordscovalent inhibitor, cathepsin k, hydrolase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight48123.06
Authors
Primary citation
Mons, E.,Jansen, I.D.C.,Loboda, J.,van Doodewaerd, B.R.,Hermans, J.,Verdoes, M.,van Boeckel, C.A.A.,van Veelen, P.A.,Turk, B.,Turk, D.,Ovaa, H.
The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K.
J. Am. Chem. Soc., 2019
PubMed: 30689386 (PDB entries with the same primary citation)
DOI: 10.1021/jacs.8b11027
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.7 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21040 4.0% 1.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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