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. 2020 Sep 30;11(44):12036–12046. doi: 10.1039/d0sc04641h

Interaction analysis in the binding pockets of top 4 complexes in term of binding affinity predicted by our MathDL models.

PDB ID Ligand ID Hydrogen bond Covalent bond
7c8t Nol His163, His164, Cys145, Gln189, Gly143, Glu166 Cys145
5rg1 T9J His163, Glu166
6xhm V2m His163, His164, Cys145, Gln189, Phe140 Cys145
7bqy N3 His163, His164, Cys145, Gln189, Thr190, Glu166, Phe140, Gly143 Cys145