Figure 3.
Prediction of the molecular structure. Prediction of the molecular structure of the VWF sequence 764-2191 for both the WT (A) and the double mutant p.R924Q and p.A2178S (B). Model joining was performed by constraining the intrachain disulfide bonds previously assigned with x-ray diffraction and biochemical studies.5 The accuracy of the generated models was assessed with the ResQ program,36 which checks the residue-specific local quality of the I-TASSER models. The ResQ algorithm analyzed and assessed the validity of several parameters: (a) the structural variations of Monte Carlo assembly simulations, (b) distance deviations of the templates detected by threading and structural alignment, (c) the threading alignment coverage, and (d) the consistency between the model and the sequence-based predictions of structural features. All structural analysis and image rendering were performed with the Pymol software (v. 2.3.3). The 2 models are shown in the same orientation. I-Tasser and ResQ were used to generate the models. R924, Q924, A2178, and S2178 are shown in red sticks. Pymol software was used to view and manipulate the generated PDB file.

Prediction of the molecular structure. Prediction of the molecular structure of the VWF sequence 764-2191 for both the WT (A) and the double mutant p.R924Q and p.A2178S (B). Model joining was performed by constraining the intrachain disulfide bonds previously assigned with x-ray diffraction and biochemical studies. The accuracy of the generated models was assessed with the ResQ program,36  which checks the residue-specific local quality of the I-TASSER models. The ResQ algorithm analyzed and assessed the validity of several parameters: (a) the structural variations of Monte Carlo assembly simulations, (b) distance deviations of the templates detected by threading and structural alignment, (c) the threading alignment coverage, and (d) the consistency between the model and the sequence-based predictions of structural features. All structural analysis and image rendering were performed with the Pymol software (v. 2.3.3). The 2 models are shown in the same orientation. I-Tasser and ResQ were used to generate the models. R924, Q924, A2178, and S2178 are shown in red sticks. Pymol software was used to view and manipulate the generated PDB file.

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