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Table 2 Prediction of binding site and protein – ligand interaction using 3DLigandSite and PatchDock softwares respectively

From: Do environmentally induced DNA variations mediate adaptation in Aspergillus flavus exposed to chromium stress in tannery sludge?

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
  1. SNPs marked in bold were predicted binding site present in the predicted recognition cavity of the protein. B.S. stands for binding site