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. 2023 Jan 28;299(3):102959. doi: 10.1016/j.jbc.2023.102959

Figure 3.

Figure 3

Fragment 2 binds at two sites in BCKDK.A, locations of fragment 2 binding sites in BCKDK. To show an expanded BT2 site, BT2 is shown in magenta sticks. B, at the expanded BT2 site, fragment 2 binds to BCKDK adjacent to BT2. BT2 interacting residues that move significantly upon fragment 2 binding are shown in gray sticks. C, overlay of fragments 1 (magenta C atoms) and 2 in the BT2 site 2. D, comparisons of the ADP/ATP sites of the fragment 2 complex with those of the fragment 1 complex (pink C atoms) and the ATPγS-bound apo BCKDK (gray color, Protein Data Bank ID: 1GJV). ADP/ATP are shown in sticks. Bound Mg2+ is shown in sphere. E and F, fragment 2 at the expanded BT2 site and site 2, respectively, is shown embedded in the initial 2Fo–Fc maps contoured at 1.0 σ. BCKDK, branched-chain ketoacid dehydrogenase kinase; BT2, 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid.