. 2023 Apr 12;3:1125479. doi: 10.3389/fbinf.2023.1125479

TABLE 6.

The hydrogen bond occupancy of amino acid residues of Rv1250-isoniazid complex calculated from MD simulation of 100 ns.

Type of contribution	Amino acid residues (% of hydrgoen bond occupancies are in bracket)
Acceptor	ASP486 (36.32), PHE487 (22.09), MET328 (0.57), ASP331 (32.76), GLY489 (0.19), ALA490 (11.29), ILE329 (0.71), ALA535 (0.14), VAL492 (0.62), ILE330 (0.07), ALA537 (0.01), ALA536 (0.02), ARG332 (0.01), ALA533 (0.12), ALA534 (0.08), HIS334 (0.11), VAL485 (0.01), ALA491 (11.09), HIS139 (0.01), ALA493 (0.01), VAL326 (0.02), THR571 (0.33), THR488 (0.03), SER333 (8.16), LEU482 (0.01), SER577 (0.01), LEU579 (0.05), ASP205 (0.11), GLY208 (0.04), PHE207 (0.03), ASN230 (0.05), ALA229 (0.01), GLN227 (0.01), TRP206 (0.1), TRP231 (0.02), and ILE235 (0.01)
Donor	ALA490 (5.56), PHE487 (7.05), HIS139 (0.09), ARG390 (0.16), GLY489 (0.98), ALA535 (0.01), ASP331 (12.71), VAL492 (1.77), ALA536 (1.72), ARG539 (0.77), PHE325 (0.01), ALA491 (7.04), HIS334 (0.13), ARG332 (0.18), VAL209 (0.02), PHE207 (0.07), ASN230 (0.39), GLN227 (0.15), GLY210 (0.05), TRP206 (0.03), and TRP231 (0.01)

Type of contribution

Amino acid residues (% of hydrgoen bond occupancies are in bracket)

Acceptor

ASP486 (36.32), PHE487 (22.09), MET328 (0.57), ASP331 (32.76), GLY489 (0.19), ALA490 (11.29), ILE329 (0.71), ALA535 (0.14), VAL492 (0.62), ILE330 (0.07), ALA537 (0.01), ALA536 (0.02), ARG332 (0.01), ALA533 (0.12), ALA534 (0.08), HIS334 (0.11), VAL485 (0.01), ALA491 (11.09), HIS139 (0.01), ALA493 (0.01), VAL326 (0.02), THR571 (0.33), THR488 (0.03), SER333 (8.16), LEU482 (0.01), SER577 (0.01), LEU579 (0.05), ASP205 (0.11), GLY208 (0.04), PHE207 (0.03), ASN230 (0.05), ALA229 (0.01), GLN227 (0.01), TRP206 (0.1), TRP231 (0.02), and ILE235 (0.01)

Donor

ALA490 (5.56), PHE487 (7.05), HIS139 (0.09), ARG390 (0.16), GLY489 (0.98), ALA535 (0.01), ASP331 (12.71), VAL492 (1.77), ALA536 (1.72), ARG539 (0.77), PHE325 (0.01), ALA491 (7.04), HIS334 (0.13), ARG332 (0.18), VAL209 (0.02), PHE207 (0.07), ASN230 (0.39), GLN227 (0.15), GLY210 (0.05), TRP206 (0.03), and TRP231 (0.01)