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Table 4 Hydrogen bonding and hydrophobic interactions of sydnones 3758 and 6163 and celecoxib with COX-2 binding site

From: Discovery of Bis-sydnone styryl ketone as a selective cyclooxygenase-2 inhibitor

Compound Hydrogen bonding Hydrophobic interactions
Residue Distance (Å)
37 Glu520 1.91 Tyr475, Pro512
38 Glu520 3.11 Tyr91, Tyr475, Pro512, Pro514
39 His90, Lys511 1.95, 2,14 Tyr91, Pro514
40 Glu520 2.69 Tyr91, Tyr475, Pro512, Pro514
41 Glu529 2.23 Tyr475, Pro512, Pro514
42 His90, Glu520 3.12, 2.23 Tyr91, PTyr475, Pro512, Pr0514
43 non non Tyr91, Tyr475, Pro512, Pro514
44 His90, Glu520 2.95, 2.21 Tyr91, Tyr475, Pro512, Pro514
45 His90, Glu521 3,32, 2.23 Tyr91, Tyr475, Pro512, Pro514
46 His90, Lys511 2.39, 2.03 Tyr91, Tyy475, Pro514
47 Lys511, Glu520 1.73, 1.98 Tyr475, Pro512, Pro514
48 Glu520 1.93 Tyr91, Tyr475, Pro512, Pro514
49 Lys511, Glu520 2.03, 3.42 Tyr91, Tyr475, Pro514
50 Lys511, Arg513 1.89, 3.09 Tyr91, Tyr475, Pro514
51 Lys511, Arg513 1.89, 2.68 Tyr91, Pro512, Pro514
52 Lys511, Arg513 1.95, 3.07 Tyr91, Tyr475, Pro514
53 Lys511, Arg513 1.90, 3.08 Tyr91, Tyr475, Pro515
54 Arg513, Glu520 2.62, 3.33 Tyr91, Pro512, Pro514
55 Lys511, Glu520 2.13, 2.20 Tyr475, Pro512, Pro514
56 His90, Lys511 2.58, 2.06 Tyr91, Tyr475, Pro514
57 His90, Lys511 2.47, 2.12 Tyr91, tyr475, Pro514
58 Glu520 2.23 Tyr91, Tyr475, Leu481, Pro512, Pro514
61 Glu520 2.19 Tyr91, Tyr475, Pro512, Pro514
62 Glu520 2.23 Tyr91, Tyr475, Pro512, Pro514
63 non non Tyr91, Tyr475, Pro512, Pro514
celecoxib Asn87, Lys511 2.38, 1.82 Tyr91, Tyr475, Pro512, Pro514
  1. NA not available