2025-03-29_00000226|hard|8VYY

The crystal structure of MarE in complex with its native substrate, beta-methyl-L-tryptophan; X-ray diffraction 2.45Å
Protein #1 271 residues (90% resolved)

GHMKRSLNPDEPNALLSYDFDRGSNYENVLHLTDALGALVPESETEHPDQRFFQVTHLITEYAWVQVHYELRRAIGHLDEDRYHQAVRMFDRATGLSEVTVQAVRLLTDHLPQHSLLMMRNALPEDATGLDSPGYRNLRRVARPVWKAYEQAVERAGLSLQDVIAQQDDGYDGPRSGGSQSLALVREAMLRLDGSVLGWKQHHLIMVWSQLGGQPGLRKGNEEGDDGLELPQSLGGRSLATLEARSQLALFPELWRAAEDAYWLLGTRHDT

GHMKRSLNPDEPNALLSYDFDRGSNYENVLHLTDALGALVPESETEHPDQRFFQVTHLITEYAWVQVHYELRRAIGHLDEDRYHQAVRMFDRATGLSEVTVQAVRLLTDHLPQHSLLMMRNALPEDATGLDSPGYRNLRRVARPVWKAYEQAVERAGLSLQDVIAQQDDGYDGPRSGGSQSLALVREAMLRLDGSVLGWKQHHLIMVWSQLGGQPGLRKGNEEGDDGLELPQSLGGRSLATLEARSQLALFPELWRAAEDAYWLLGTRHDT
Non polymer #2 78U

InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1

C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
Non polymer #3 HEM

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
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Reference