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. 2012 Jan 11;109(5):1467-1472. doi: 10.1073/pnas.1112181108

Fig. 3.

Fig. 3.

(A) Overlapping of the conformations of ADA found by metadynamics in basin A (yellow), ADA complexed with EHNA (green, PDB ID code 2z7g) (15) and ADA complexed with HDPR (orange, PDB ID code 1krm) (14). The metadynamics ADA conformation (yellow) is similar to that ligated to EHNA (open form, green) with a low rmsd value of 1.84 Å calculated for the H3 α-helix backbone atoms. (B) Overlapping in the ADA binding site of the 3b binding conformation calculated by metadynamics (cyan) and the X-ray binding conformation of FR104783 (orange) (PDB ID code 1wxy) (13).