Table 2 Different amino acids and its interactions between ligands and receptors
From: One of the 5-aminosalicylates drug, mesalamine as a drug repurposing lead against breast cancer
Compounds | Parameters | EGFR | ERα | Aromatase | mTOR | ALOX5 | Topoisomerase II | Progesterone |
|---|---|---|---|---|---|---|---|---|
Mesalamine | Interacting Residues | Leu A:391, Leu A:387, Leu A:349, Met A:388, Ile A:424, Met A:421, Phe A:404, Glu A:353, Arg A:394, Ala A:350, Leu A:346 | Arg B:394, Pro B:325, Leu B:327, His B:356, Met B:357, Lys B:449, Leu B:387, Gly B:390, Pro B:324, Ile B:386, Ile B:326, Glu B:353, Pro B:324 | Ala A:306, Ala A:438, Gly A:436, Arg A:435, Trp A:141, Arg A:145, Arg A:115, Cys A:437, Ile A:132, Ile A:133 | Asp B:2195, Met B:2345, Leu B:2354, Trp B:2239, Val B:2240 Lys B:2187, Asp B:2357, Gly B:2238, Tyr B:2225, Leu B:2185 | Ile B:167, Val B:397, Tyr B:100, His B:624, Phe B:393, Ala B:388 Tyr B:383, Arg B:138, Tyr B:142, Asp B:166, Tyr B:383, Arg B:101 | Asn B:163, Ser B:375, Thr B:49, Gln A:39, Tyr A:165, Tyr A:50, Gln B:376, Thr A:49, Tyr B:165, Tyr B:50, His A:42 Tyr B:50 | Leu B:721, Gly B:722 Arg B:766, Val B:760, Met B:756,Leu B:887, Leu B:718, Met B:759, Met B:801, Phe B:778, Leu B:763, Met B:759 |
|  | Types of Interactions | Van der Waals, Conventional Hydrogen Bond, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Carbon–Hydrogen Bond, Pi–Sulfur, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Sulfur, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Pi T-shaped, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Pi T-shaped, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Carbon–Hydrogen, Pi–Pi stacked | Van der Waals, Conventional Hydrogen Bond, Pi–Pi T-shaped, Pi–Alkyl |
| Â | Total Number of H-Bonds | 3 | 3 | 4 | 3 | 4 | 5 | 3 |
|  | Binding Affinity | − 5.7 | − 6.2 | − 6.0 | − 6.5 | − 6.0 | − 6.6 | − 5.9 |
Sulfasalazine | Interacting Residues | Phe A:404, Met A:388, Leu A:384, Trp A:383, Val A:533, Leu A:354, Leu A:536, Leu A:539, Thr A:347, Met A:421, Met A:343, Leu A:349, Glu A:353, Arg A:394, Asp A:351, Leu A:525, Ala A:350, Leu A:387, Leu A:346, Leu A:391 | Leu B:403, Glu B:397, Pro B:325, His B:356, Leu B:387, Met B:357, Gly B:390, Glu B:323 Trp B:393, Arg B:394, Ile B: 386, Lys B:449, Glu B:353, Ile B:326, Pro B:324, | Phe A:148, Lys A:440, Met A:311, Ala A:443, Leu A:477, Phe A:134, Val A: 373, Ala A:307, Gly A:439, Thr A:310, Leu A:372, Met A:374, Arg A:115, Val A:370, Leu A:152 Cys A:437, Met A:303, Ala A:306, Ala A:438 | Leu B:2204, Val B: 2227, Met B:2199, Gly B:2203, Gly B:1897, Gln B:1937, Asn B:1899, Leu B:1900, Arg B:2224, Gln B:2200, Pro B:1943, Asn B: 1898 | Asp A:156, Gly B:332, Pro B:331, Asn B:328, Leu A:153, Met A:145 Trp A:144, Asp B:290, Gln B:329, Ile B:330, Arg A:143, Glu A:146, Tyr A:515 | Asn A:95, Asn A:120, Ala A:92, Thr A:215, Phe A:142, Ile A:141, Tyr B:34, Ser A:149, Thr A:159, Asp A:94, Lys A:157, Val A:158, Asn A:150, Asn A:91, Gln A:97, Arg A:98, Ile A:125 | Asp B:697, Gly B:762, Met B:759, Leu B:758, Val B:729, Trp B:732, Lys B:822, Phe B:818, Pro B:696, His B:770, Arg B:766, Lys B:769, Trp B:765, Glu B:695, Gln B:775, Val B:698 |
|  | Types of Interactions | Van der Waals, Pi–Sulfur, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Sulfur, Pi–Sigma,` Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Sigma, Pi–Sulfur, Pi–Alkyl | Van der Waals Conventional Hydrogen Bond, Pi–Alkyl, Carbon–Hydrogen Bond | Carbon–Hydrogen Bond, Conventional Hydrogen Bond, Pi–Sulfur, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Carbon–Hydrogen, Amide-Pi Stacked, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Unfavorable Donor–Donor, Pi–Alkyl |
| Â | Total Number of H-Bonds | 0 | 4 | 5 | 5 | 11 | 4 | 3 |
|  | Binding Affinity | − 8.0 | − 8.0 | − 9.1 | − 7.9 | − 8.2 | − 8.6 | − 8.0 |
Balsalazide | Interacting Residues | Leu A:349, Leu A:387, Leu A:346, Thr A:347, Val A:533, Cys A:530, Tyr A:526, Lys A:529, Met A:528, Trp A:383, Leu A:384, Leu A:391, Phe A:424, Arg A:394, Glu A:353, Leu A:525, Ala A:350 | Ile B:386, Leu B:387, His B:356, Met B:357, Lys B:449, Ile B:326, Leu B:320, Phe B:445 Glu, B:323, Arg B:394, Glu B:353 Trp B:393, Gly B:442, Gly B:390, Pro B:324 | Asp A:371, Pro A:358, Ile A:398, His A:402, Arg A:365, Phe A:427, Ile A:132, Ala A:428, Phe A:368, Leu A:152, Met A:303, Met A:445, Met A:311, Ala A:443 Met A:364, Pro A:429, Cys A:437, Thr A:310, Val A:369, Ser A:314,Val A:370, Ala A:306, Phe A:430, Ala A:307 | Gly B:1897, Gln B:1937, Gln B:2200, Pro B:1910, Pro B:2229, Ile B:2228, Ala B:2226, Try B:2225, Met B:2199, Arg B:2224, Gly B:2203, Leu B:2204, Asn B:1898 Thr B:2207, Glu B:2196, Val B:2227 Leu B:1900 | Pro B:331, Gly B:332, Asp B:333, Arg A:143, Gln A:139, Asp A:507, Trp A:144, Met A:145, Asn B:335 Ile B:330, Glu B:334, Tyr A:515, Arg A:384, Gln A:385 | Lys A:168, Gly A:164, Tyr B:34, Ile A:141, Lys A:156, Thr A:159, Asp A:94, Ser A:148 Thr A:147, Asn A:150, Ser A:149, Val A:158, Lys A:157, Gln A:97, Arg A:98 | Asp B:697, Met B:692, Phe B:818, Gly B:762, Met B:759, Trp B:755, Gln B:725, Val B:729, Leu B:758, Trp B:732, Ser B:728, Lys B:822, Pro B:696, His B:770 Val B:698, Arg B:766, Lys B:769, Trp B:765 |
|  | Types of Interactions | Van der Waals, Conventional Hydrogen Bond, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Carbon–Hydrogen Bond, Pi–Alkyl | Van der Waals Conventional Hydrogen Bond, Pi–Sigma, Pi–Pi T-Shaped, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond | Van der Waals, Conventional Hydrogen Bond, Carbon–Hydrogen, Amide-Pi Stacked, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond |
| Â | Total Number of H-Bonds | 3 | 6 | 7 | 3 | 5 | 5 | 4 |
|  | Binding Affinity | − 7.3 | − 7.2 | − 8.1 | − 7.2 | − 7.4 | − 7.9 | − 7.5 |
Olsalazine | Interacting Residues | Glu A:353, Leu A:349, Leu A:387, Thr A:347, Leu A:536, Leu A:354, Trp A:383, Leu A:384, Met A:343, Met A:421, Leu A:391, Phe A:404 Asp A:351 Leu A:346, Leu A:525, Ala A:350 | Leu B:327, His B:356, Met B:357, Leu B:387, Ile B:386, Lys B:449, Gly B:390, Val B:446, Phe B:445 Pro B:325, Glu B:353, Arg B:394, Glu B:323, Trp B:393, Ile B:326, Pro B:324 | Val A:369, Met A:364, Val A:370, Gly A:439, Phe A:148, Leu A:152, Ser A:199, Phe A:203, Met A:446, Met A:160, Met A:447 Pro A:429, Ala A:307, Met A:303, Thr A:310, Ser A:314 Ala A:306 Met A:311, Cys A:437, Phe A:430, Ala A:443 | Thr B:2380, Gly B:2391, Val B:2389, Asn B:2385, Val B:2291, Phe B:2287, Leu B:2538, Thr B:2533 Leu B:2379, His B:2535, Thr B:2390, Glu B:2388, Met B:2387, Gln B:1405, Thr B:2384, Arg B:2381 | Leu A:230, Arg A:221, Leu A:657, Gln A:656, Asn A:318, Tyr A:467, Leu A:237, Val A:321, Gly A:233 Ile A:320, His A:225, Glu A:228 Tyr A:234 Met A:231, Lys A:319 | Thr A:215, Ala A:92, Phe A:142, Asn A:91, Ser A:148, Gly A:161, Asn A:163, Tyr A:165, Gly A:166, Lys A:168, Ile A:141, Lys A:123, Gly A:124, Asn A:95 Asn A:120, Arg A:98, Asn A:150, Arg A:162, Gly A:164, Ala A:167, Ile A:125 | Gln B:725, Leu B:721, Gly B:722, Leu B:718, Met B:909, Leu B:715, Val B:903, Phe B:905, Tyr B:890, Leu B:797, Met B:756, Leu B:887, Met B:801, Val B:760 Met B:759, Asn B:719, Arg B:766, Cys B:891, Thr B:894, Phe B:778, Leu B:763 |
|  | Types of Interactions | Van der Waals, Conventional Hydrogen Bond, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Unfavorable Donor–Donor, Pi–Sigma Pi–Alkyl | Van der Waals Conventional Hydrogen Bond, Pi–Sigma, Pi–Sulfur, Pi–Pi T-Shaped, Pi–Alkyl | Van der Waals Conventional Hydrogen Bond, Unfavorable Donor–Donor, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Pi–Pi T-Shaped, Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond Pi–Alkyl | Van der Waals, Conventional Hydrogen Bond, Carbon–Hydrogen, Unfavorable Donor–Donor, Pi–Pi T-shaped, Pi–Alkyl |
| Â | Total Number of H-Bonds | 1 | 4 | 5 | 6 | 3 | 5 | 4 |
|  | Binding Affinity | − 6.9 | − 7.6 | − 7.8 | − 7.2 | − 7.9 | − 9.4 | − 8.4 |