Table 2.
Prediction of binding site and protein – ligand interaction using 3DLigandSite and PatchDock softwares respectively
| Protein ID | nsSNP | Predicted binding sites | Docking status and residues in recognition cavity | # nsSNP | Gene Family |
|||
|---|---|---|---|---|---|---|---|---|
| NRRL3357 | TERI BRI |
NRRL 3357 |
TERI BR1 |
NRRL3357 | TERIBR1 | |||
| AFL2G_00299 | g652 | A346D, D351N, M389 T | A261, G262, I263 | No B.S. | N/A | ≤2 | mdrL/ yfmO | |
| AFL2G_04853 | g9548 | P254L, K261I, K263E, A262D, M34 T | T67, F68, V69, S70, P71, L72, A73, S74, S75, L104, Y107, V108, P111, G161, C164, L165, W188, P192, Y280, L283, Y284, T288, Y393, T416, A417, S420, L421, V422, A424, L425, L426 | Y122, W203, P207, Y319, L322, Y323 | N/A | 2 to 5 | mdrL/ yfmO | |
| AFL2G_04391 | g8975 | P341A, D349E, H356Y, P373L, P374L | Q119, F240, H403, T404, N405, V407, Q408, L454, F477, S481, Y485, V508, L511, Q512, V514, S515, R516, F518, V519, L520, P521, S524 | Q115, F240, N405, A406, Q408, T409, L454, F477, S481, Y485, V508, L511, Q512, V514, S515, R516, F518, V519, L520, P521, S524, R552 | Dock | 2 to 5 | mdrL/ yfmO | |
| AFL2G_02473 | g5755 | K53 N, N59D, K213 M, V293I, K340R | H97, W124, I125, L126, V127, M128, F129, F130, A131, L132, N133, I134, D135, I183, G184, P185, D186, R187, W188, I189, P190, I191, Q192, I193, I194, L195, S197, F226, D229, V253, S257, A288, S291, I292, G295, F296, S298, F299, L302 | W115, I116, L117, V118, M119, F120, A122, I174, G175, P176, D177, R178, W179, I180, P181, I182, Q183, I184, I185, L186, F217, S282, G286, S289, F290, L293, V294 | N/A | 2 to 5 | mdrL/ yfmO | |
| AFL2G_00264 | g685 | S126G, T139A, G179E, Y112F | T334, L335, G400, K401, S402, L403, E461, H465, F680, G681, R711 | T321, L322, M386, G387, K388, S389, L390, E442, H446, F726, G727, R757 | Dock | 2 to 5 | recG | |
| AFL2G_05826 | g6641 | P307L, Q11P, V19G, E102D, V126A, A129V | No B.S. | S270, M273, I274, Q396 | N/A | > 5 | mdrL/ yfmO | |
| AFL2G_09247 | g6212 | R471H, R437Q, S837P, L1229 V, V192I, L233S | K272, L273, L274, Q277, G309, L310, G311, K312, T313, V314, E380, K384, L919, G920, L921, N922, R947, R950, L951 | L544, V546, K547, L548, L549, Q552, G584, L585, G586, K587, T588, V589, E655, K659, L1194, G1195, N1197, R1222, R1225, L1226 | Dock | > 5 | recG | |
| AFL2G_08767 | g9986 | F222I, A244P, Q270P, G340R, A342G, F431 L, S472I | W290, L291, Y292, L294, M295, I353, L354, V355, M356, H357, L358, W359, T360, P362, P363, F401, I404, Y455, M458, N459, L462, T465, R466 | K277, Y278, Q279, V281, E282, A283, T285, I288, A337, V338, M339, V340, G341, G342, A343, S344, P346, P347, F385, I388, N443, L446, L447, R450, L453, I454 | N/A | Dock K277, Q279, T285, L446 |
> 5 | mdrL/ yfmO |
| AFL2G_05032 | g9401 | N373D, S445 N, E503G, S535 L, V572G, F592Y, K610E, I50M | H614, H616, L666, H668, H670 | C97, A98, F100, L101, Y104, I107, M159, A160, I161, I162, Y164, S165, A168, I169, F198, A202, V205, S257, T260, H261, A264, N267, K268 | N/A | > 5 | mdrL/ yfmO | |
| AFL2G_06586 | g3683 | S517 N, Q324E, L899S, S57 L, D63G, T18I, K285R | Q193, L194, K195, Q198, M221, G222, L223, G224, K225, T226, I227, E266, I643 | L145, S147, Q148, L149, G179, K180, T181, I182, E221, K224, W225, E573, G574, R604 | N/A | Dock L149, K180, T181, I182 |
> 5 | recG |
| AFL2G_11779 | g4359 | G294D, K360E, V388I, F393 L, L468P, Q66H, R19K, V637I, A646T | L582, V586, M589, N590, M593, A621, Y623, L631, H632, A635, H636, H640, W647, I659 | R34, T36, A94, V95, Y100, S101, A178, I206, P207, L208, A209, V211 | N/A | > 5 | chrE | |
| AFL2G_09661 | g4104 | R80M, L110 V, V144 L, N150S, F191 L, G198R, Y199C, E407G, G5E, I25N | No B.S. | N/A | Dock V144 L, N150S | > 5 | mdrL/ yfmO | |
| AFL2G_04878 | g9525 | G210S, C363W, I368S, H438Y, M484, P106A, V131I, V146A, N156S, F163 L, L182F, Q59H | S63, I66, F92 | S141, I144, F170 | Dock | > 5 | mdrL/ yfmO | |
| AFL2G_00229 | g712 | R163L, G180C, S215C, S220Y, A226P, V693I, S765 N, F834I, Q854H, C938S, V121A | G570, A571, N572, S573, G574, L575, V595, R596, S597, K600, L624, D625, M626, L627, N652, A653, G654, I655, V673, V704, G705, S706, Y745, K749, P780, G781, P782, T783, S785, G786, L787 | G666, A667, N668, S669, G670, L671, V691, R692, K696, L720, D721, M722, L723, N748, A749, G750, I751, V769, V800, G801, S802, Y841, K845, P876, G877, P878, T879, S881, G882, L883 | N/A | > 5 | mdrL/ yfmO | |
| AFL2G_04255 | g9088 | L52 V, S101G, A212T, F214 L, T217A, S237 L, A250V, P252L, P271S, M280 T, K292 N, S297R, V303I | A104, L105, P108, S110, L138, I139, V141, G142, M165, M169, A226, I256, F338, L341, N342, M367, Y477, G481, L483 | A195, P198 | N/A | > 5 | mdrL/ yfmO | |
| AFL2G_11442 | g4641 | M254I, P321T, I433V, D661G, P675Q, F682 L, D110N, A111V, I114V, K143 T, T3A, H13Q, T24A, C46S, K826R | A120, F121, V122, V123, S124, A125, A126, S127, S128, L156, F159, A160, S163, M187, P216, L217, Y240, S244, Y355, F359, D363, T513, V514, Y517, C518, A519, G521, G522, M523 | S372, A492, V493, L494, P496, F603, F606, W628, V629, A630, M631, Y632, V633, G634, I635, M636, L637, L640, S724 | N/A | Dock Y632, F606, W628, A492 |
> 5 | mdrL/ yfmO |
SNPs marked in bold were predicted binding site present in the predicted recognition cavity of the protein. B.S. stands for binding site