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. Author manuscript; available in PMC: 2018 Nov 27.
Published in final edited form as: J Chem Inf Model. 2017 Oct 26;57(11):2686–2698. doi: 10.1021/acs.jcim.7b00277

Figure 7.

Figure 7

Structures of the compound CHEMBL2312484 bind to the BH3 binding domain within the Bcl-xL. (A) CHEMBL2312484 binds to the Bcl-xL crystal structure 2YXJ (docking score 5.42). (B) CHEMBL2312484 binds to the Bcl-xL crystal structure 4HNJ (docking score 3.35). Blue sticks represent the inhibitor compound CHEMBL2312484. Yellow sticks represent the important residues in the BH3 binding domain which are also labeled. H-bonds to the important residues are displayed as dashed red lines. In 2YXJ, CHEMBL2312484 has two H-bonds to Phe105. In 4HNJ, however, no H-bond is formed between the compound and the important residues. One residue, Tyr195, is even “out” of the BH3 binding domain due to the protein structural change induced by PUMA in 4HNJ.