PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000847b

Summary for 5QDQ

Group depositionPanDDA analysis group deposition of models with modelled events (e.g. bound ligands) (G_1002043)
DescriptorTyrosine-protein phosphatase non-receptor type 1, N,N-dimethylpyridin-4-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... (4 entities in total)
Functional Keywordspandda, sgc - diamond i04-1 fragment screening, protein tyrosine phosphatase, ptp, protein tyrosine phosphatase 1b, ptp1b, enzyme, allostery, multiconformer, hydrolase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight37536.44
Primary citation
Keedy, D.A.,Hill, Z.B.,Biel, J.T.,Kang, E.,Rettenmaier, T.J.,Brandao-Neto, J.,von Delft, F.,Wells, J.A.,Fraser, J.S.
Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published,
Experimental method

Structure validation

RfreeRamachandran outliersSidechain outliersRSRZ outliers 0.231 1.4% 2.0% 13.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 5qdq
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Molmil generated image of 5qdq
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Molmil generated image of 5qdq
rotated about y axis by 90°
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