2026-10-12T13:20:30Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33940339 2026-09-18T18:01:42Z category_1 category_4 category_915 category_12 category_873 category_734 category_64 category_140 portal_5 item_type_3 month_year_09_2026

<p>Structural alignment metrics (pTM, ipTM, and RMSD) for predicted CPPF–tubulin complexes. Protenix-generated poses (pose 0–4) for CPPF in complex with /-tubulin dimer, -tubulin monomer, and -tubulin monomer were structurally aligned to their respective reference structures from the Protein Data Bank (PDB ID: 5IJ0 for the /-tubulin dimer; TUBA1B for -tubulin; TUBB3 for -tubulin). The predicted TM-score (pTM; a predicted template-modeling score reflecting global fold confidence) and inter-chain predicted TM-score (ipTM; reflecting interface confidence for multimeric complexes) were extracted from the output of AlphaFold-compatible models. Backbone root-mean-square deviation (RMSD, in Å) was computed between predicted and reference protein structures using PyMOL. Mean, minimum, and maximum values are summarized for each structural context to assess the convergence and reliability of predicted binding poses.</p> Jixin Yang (345976) Lisha Liang (16839548) Dengchao Zhu (25073614) Xuzhe Yin (25073617) Yizhuo Feng (25073620) Shaojun Tang (2546617) Muzi Li (698159) Biophysics Biochemistry Physical Sciences not elsewhere classified Cell Biology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Cancer Cardiology pyridinyl )- 2 div >< p >&# 946 ;</ >&# 945 ;</ 5 -( 3 targeting anticancer agent resistant cell lines plausible binding mode novel therapeutic drugs favorable binding energetics tubulin conformational state inhibit tubulin polymerization >- tubulin contacts /- tubulin heterodimers cppf could suppress disrupt microtubule growth /- tubulin interface novel microtubule resistant cancers binding assays anticancer potential straight microtubule tubulin residues tubulin exhibited tubulin conformations cppf binding validated targets two major tumor efficacy taken together structural hypothesis results showed preserved across particularly val236 often compromised monomer comparisons molecular dynamics mdr ). integrative ai fundamental mechanism findings establish experimental validation energy minima dominant contributions demonstrate anti comparable mm broader free animal models <p>Structural alignment metrics (pTM, ipTM, and RMSD) for predicted CPPF–tubulin complexes. Protenix-generated poses (pose 0–4) for CPPF in complex with /-tubulin dimer, -tubulin monomer, and -tubulin monomer were structurally aligned to their respective reference structures from the Protein Data Bank (PDB ID: 5IJ0 for the /-tubulin dimer; TUBA1B for -tubulin; TUBB3 for -tubulin). The predicted TM-score (pTM; a predicted template-modeling score reflecting global fold confidence) and inter-chain predicted TM-score (ipTM; reflecting interface confidence for multimeric complexes) were extracted from the output of AlphaFold-compatible models. Backbone root-mean-square deviation (RMSD, in Å) was computed between predicted and reference protein structures using PyMOL. Mean, minimum, and maximum values are summarized for each structural context to assess the convergence and reliability of predicted binding poses.</p> 2026-09-18T18:00:35Z Dataset Dataset 10.1371/journal.pcbi.1014804.t001 https://figshare.com/articles/dataset/_p_Structural_alignment_metrics_pTM_ipTM_and_RMSD_for_predicted_CPPF_tubulin_complexes_Protenix-generated_poses_pose_0_4_for_CPPF_in_complex_with_-tubulin_dimer_-tubulin_monomer_and_-tubulin_monomer_were_structurally_aligned_to_their_respec/33940339 CC BY 4.0