Fig. 6: Crystal structure of TROLL2 in complex with the SHP II binding site of p97-N and binding sites identified via 1H-15N-HSQC NMR measurements. | Communications Chemistry

Fig. 6: Crystal structure of TROLL2 in complex with the SHP II binding site of p97-N and binding sites identified via 1H-15N-HSQC NMR measurements.

From: Fragment screening using biolayer interferometry reveals ligands targeting the SHP-motif binding site of the AAA+ ATPase p97

Fig. 6

a Anomalous map contoured at a sigma level of 7 highlighting the single signal in the asymmetric unit, which harbors one ND1 protomer. Only the binding region superimposed with the final refined model is shown, with TROLL2 carbon atoms highlighted in yellow (bromine atom in dark red). b Polder omit map of TROLL2 calculated with Phenix at a sigma level of 3. c Close-up view of the SHP II region with the MD-pose in magenta and the crystal structure in yellow. d Comparison of experimental (ND1, N) and predicted STD0 values for TROLL2 and assignment of protons visible in the STD-NMR spectra. Errors are derived from the fitting model. e Chemical shift perturbations (CSP) mapped onto the surface representation of p97-N for TROLL2. f CSP observed for TROLL2 plotted against the primary sequence.

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