File S1 - Structure-Based Computational Study of Two Disease Resistance Gene Homologues (Hm1 and Hm2) in Maize (Zea mays L.) with Implications in Plant-Pathogen Interactions

Contains Text S1 and S2, Figures S1–S5 and Tables S1–S5. Text S1. Description of model validation scores. Text S2. Description of ligand conformation generation and scoring functions considered for molecular docking. Figure S1. Ramachandran and ProSA plots of modeled HCTR1 and 2. Figure S2. Superimposition of built models over the templates. Figure S3. Interaction between HCTRs and NADPH. Figure S4. Secondary structure deviation as a function of simulation time. Figure S5. 2D representation of interaction between HC-toxin and HCTRs-NADPH complexes. Table S1. The atomic composition of the HCTRs-NADPH simulation systems. Table S2. Energy components derived from “calculate binding energy” protocol in DS3.5 where the best 10 ligand poses (NADPH) for HCTR1 are scored. Table S3. Final energy terms for best pose of NADPH for HCTR1 and HCTR2 respectively derived from DS3.5. Table S4. The consensus scoring scheme used for various poses of the best 10 poses of cofactor NADPH with modeled (A) HCTR1 and (B) HCTR2. Ligand poses are scored using ‘score ligand poses’ protocol in DS3.5. Table S5. H-bond interacting residues with their atomic components obtained after MD simulation of HCTR1–NADPH complex (A) and HCTR2–NADPH complex (B). (PDF)