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Chemoinformatic identification of novel inhibitors against Mycobacterium tuberculosis L-aspartate α-decarboxylase
Reetu Sharma, Roopa Kothapalli, Antonius M.J. Van Dongen and Kunchithapadam Swaminathan
Supplementary tables
Table S3. Interactions of selected known inhibitors/ligands with MtbADC as verified by Glide XP.
Inhibitors/ligands Glide score (kcal/mol) Interacting residues
Phenylalanine -2.72 Pyr25
β-hydroxy aspartate -3.66 Gly73 Arg54 ASN72 PYR25 TYR58
L-cysteic acid -2.66 Thr57 Pyr25 Asn72
Oxaloacetate -4.96 Tyr58 Thr57
D-serine -4.20 Gly73 Pyr25 Asn72
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