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Fig. 4 | BMC Bioinformatics

Fig. 4

From: Molecular dynamics of the immune checkpoint programmed cell death protein I, PD-1: conformational changes of the BC-loop upon binding of the ligand PD-L1 and the monoclonal antibody nivolumab

Fig. 4

The BC-loop does not form any hydrogen bonds with PD-L1. a The frequencies of the number of hydrogen bonds formed between PD-1 and PD-L1 (red) and PD-1 and nivolumab (blue) over the course of 100 ns are shown. The PD-1 – PD-L1 complex has a peak of 17 formed hydrogen bonds which occur in 1400 frames (which corresponds to 14 ns). The PD-1 – Nivolumab complex formed 10 hydrogen bonds for 1500 frames. b Between the BC-loop and PD-L1 no hydrogen bonds are formed. The BC-loop and nivolumab form 2200 times 4 hydrogen bonds over the course of 100 ns. Also, for 2300 frames no hydrogen bond occurs between the BC-loop and nivolumab

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BMC Bioinformatics

ISSN: 1471-2105

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