2024-05-04_00000075|medium|8JG2

Crystal structure of a biosynthetic thiolase from Megasphaera hexanoica soaked with hexanoyl-CoA; X-ray diffraction 1.64Å
Protein #1 434 residues (91% resolved)

MSYYHHHHHHDYDIPTTENLYFQGHMKNVVIVSAARTPIGSFNGQFKDVTAVQLGIVAVKAAIERAKVPVDQIDEVIMGHVLTAGCGENTARQVALHSGIPQEVPAFTINKLSGSGLRAVSLGAQQIELGDADCVIVGGMESMSNAPYVIAKARRGYRMGNGVLEDTMLRDGLVCTENGYHMGVTAENIASRFGVTRQQQDECAYNSQMRAAKAQAEGKFDAQIAPVTIHNRKKGDIVITKDEHIRPETTLEGLAKLKPAFTKDGTVTAGNASGINDAACALVLMSKKKAEELGIKPIAEILDWASAGVEPAIMGTGPIPACHKLFKKTGLKMEDFELVELNEAFAAQAVYCCQQLGADMSKTNIYGSGISLGHPVGCSGARILTTLLYALAEPGRNGSRYGLASLCIGGGQGTAVAIKMCLEACGTKLGCFGG

MSYYHHHHHHDYDIPTTENLYFQGHMKNVVIVSAARTPIGSFNGQFKDVTAVQLGIVAVKAAIERAKVPVDQIDEVIMGHVLTAGCGENTARQVALHSGIPQEVPAFTINKLSGSGLRAVSLGAQQIELGDADCVIVGGMESMSNAPYVIAKARRGYRMGNGVLEDTMLRDGLVCTENGYHMGVTAENIASRFGVTRQQQDECAYNSQMRAAKAQAEGKFDAQIAPVTIHNRKKGDIVITKDEHIRPETTLEGLAKLKPAFTKDGTVTAGNASGINDAACALVLMSKKKAEELGIKPIAEILDWASAGVEPAIMGTGPIPACHKLFKKTGLKMEDFELVELNEAFAAQAVYCCQQLGADMSKTNIYGSGISLGHPVGCSGARILTTLLYALAEPGRNGSRYGLASLCIGGGQGTAVAIKMCLEACGTKLGCFGG
Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

CC(=O)[O-]
Non polymer #3 COA

InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
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Reference