AI-first structural identification of pathogenic protein target interfaces
Fig 2
Structure prediction for the 10 selected pathogens.
a) Number of interactions with human proteins for each pathogen in the HPIDB. The numbers in parentheses are the number of interactions that could be predicted (some proteins are too large to be predicted in complex on GPUs with 40Gb RAM, limit of approximately 3000 residues). b) Distribution of pDockQ scores for the 8441 HP-PPIs that were successfully predicted. c) Distribution of the average plDDT for each chain in the complexes from the HPIDB (n = 8441) and the PDB (n = 111). The PDB set has much higher plDDT on average. There are 93 complexes out of 111 where both chains have over 70 plDDT on average for the PDB set (84%) and 3472 out of 7948 for the HPIDB set (44%). d) The number of HP-PPIs with known complex structure (n = 10) and with high-quality predictions (above 70 plDDT and pDockQ 0.3, n = 30) for each pathogen. Five of these are from HPV, one from EBV, three from F. tularensis, six from B. anthracis and 15 from Y. pestis.