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. Author manuscript; available in PMC: 2012 Apr 25.
Published in final edited form as: J Chem Inf Model. 2011 Mar 18;51(4):807–815. doi: 10.1021/ci100386y

Figure 6. The fragment-residues interaction profile of fragment 124 (A) and the surrounding residues of fragment 124 in the crystal structure of PDB 2VWM (B).

Figure 6

The fragment 124 (cyclopropane) is surrounded by ARG143, GLU147, LYS148, and GLN192 of factor Xa in PDB 2VWM. These four residues are located at the lower ranking positions of the interaction profile of fragment 124, 18th, 19th, 16th and 13th, respectively. It is therefore not in its most favorable environment according to its fragment-residues interaction profile.