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. 2011 Feb 28;6(2):e17230. doi: 10.1371/journal.pone.0017230

Table 4. Change in Accessible surface area and binding interactions of the site I amino acid residues of HSA with uremic toxin creatinine.

Ligands Amino acidresidue ΔASA (Å2) Location Electrostatic Interaction Number of other interacting residues (5 Å) GOLD Fitness score X-score
Creatinine Arg257Leu238Ala291Ser287Leu260 17.9617.0816.0512.0210.58 IIa-h4IIa-h6IIa-h3IIa-h6IIa-h4 Hydrogen bondC = O…H2NArg257(2.85 Å) 10 28.16 −5.68
Phenyl-butazone Ala 291Leu238Leu242Trp214Arg257Ile264Arg222Leu219Ser287Ile290Leu260 42.941.7933.6622.6118.9513.0412.8212.6912.0211.4811.17 IIa-h6IIa-h3IIa-h3IIa-h2IIa-h4IIa-h4IIa-h2IIa-h2IIa-h6IIa-h6IIa-h4 15 47.82 −8.49
Warfarin Leu238Ala291Leu242Trp214Arg257Arg222Leu219Ser287Ile290Phe211Leu260 39.0338.635.628.9316.414.0512.2512.0211.4811.2610.72 IIa-h3IIa-h6IIa-h3IIa-h2IIa-h4IIa-h2IIa-h2IIa-h6IIa-h6IIa-h2IIa-h4 15 41.62 −8.05