Figure 1 | Scientific Reports

Figure 1

From: Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

Figure 1

Superimposition of crystallized p38 MAP kinases complexed with ligands 1 (green stick and cartoon models, PDB code: 1KV1) and BIRB796 (pink stick and orange cartoon models, PDB code: 1KV2) (A).

The binding affinities of the ligands to p38 MAP kinase are very different as reported by reference [9], where the same part of the two molecules are colored in red (B). Surface models were shown to highlight (yellow region) the allosteric channels (panels C and E for 1 and BIRB796, respectively) and ATP channels (panels D and F for 1 and BIRB796, respectively).

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