Double Ligand Enzyme

[alejandromontesa]

Hi, I have been reading the paper for RFDiffusion and realized that the reaction catalyzed by the enzymes designed (based on real examples) only use one substrate... I was wondering if you think it is possible to design an enzyme that requires both an acceptor and a donor substrate based on a real example of course, which will be a glycosyltransferase. What will be the pipeline in this case?

[rclune]

Hello, it is definitely possible!
I asked an expert in this area and here's the example configuration he gave me:

inference.input_pdb=mcsa_41/M0630_1j79.pdb inference.ligand=\\'ORO,ZN\\' contigmap.contigs=[\\'89,A250-250,90\\'] contigmap.contig_atoms=\"'{\\'A250\\':\\'OD1,CG\\'}'\" contigmap.length=180-180 ++inference.partially_fixed_ligand=\"{ORO:[N3,C2,C4,N1],ZN:[ZN]}\""

When adding the ligand information you just need to put it in quotes and be sure to comma separate the two ligands.