Binding mode of indirubin analogs, BIO and I3O, docked on DVL PDZ.

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Binding mode of indirubin analogs, BIO and I3O, docked on DVL PDZ. Binding mode of indirubin analogs, BIO and I3O, docked on DVL PDZ. (A, B) Binding mode of BIO or I3O docked on DVL PDZ (PDB: 2KAW) is shown as a stick model. Structural simulation of the BIO–DVL PDZ complex showed that residues F261, I262, I264, I266, L321, and V325 are involved in binding with BIO: non-bonded interactions (F261, I262, I266, L321, and V325) and hydrogen bonds (I264) (A). Structural simulation of the I3O–DVL PDZ complex revealed that residues H260, I262, and V325 are involved in binding with I3O: non-bonded interactions (I262 and V325) and hydrogen bonds (H260) (B). BE, binding energy. Sehee Choi et al. LSA 2019;2:e201800254 © 2019 Choi et al.