Table 4 Hydrogen bonding and hydrophobic interactions of sydnones 37–58 and 61–63 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 (Ã…) | ||
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 |