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62
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15444363072
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note
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Residues that were within 5 Å of the ligand in this putative binding site were the following: L91 (3.33), T94 (3.36), H95 (3.37), N150 (EL2), Q167 (EL2), F168 (EL2), S181 (5.42), M177 (5.38), V178 (5.39), F182 (5.43), W243 (6.48), L246 (6.51), S247 (6.52), N250 (6.55), 1268 (7.39), S271 (7.42), and H272 (7.43).
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63
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15444363469
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note
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6-benzyl binding region resulted in weak H-bonding interactions at the hydroxyl and 5′-uronamide groups of methanocarba ring, thus decreasing the binding affinity.
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64
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15444372779
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note
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6-benzyl ring, and its hydroxyl group entered a hydrophilic region.
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