2026-01-31_00000212|ligand|9QZ6

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) structure in complex with 2-methylglyceryl-CoA and inactive cofactor 3-deaza-ThDP; X-ray diffraction 1.55Å
Protein #1 612 residues (94% resolved)

MASHHHHHHSGMADRQDAERSGAGPARQSVPVASLVAEFLQEHGVDRVFGLQGGHIQPIWDQLARRGVRIVDVRDEGSAVHMAHAHTELTGQTAVAMVTAGPGVTNTVTAVANASVSRIPLLVIGGCPPIPQSNMGPLQDIPHTAILEPITRLARTLRSADQVLREFDEAWARASGDRGEPGPVYLEIPTDVLRRDVPPALQMREHLRAKPKRRPQPHPDDVAAVADLIRAAEKPAIISGRGARTTDGTDLVRLLDASGAAYLDTQESRGLVPDSHPAAVGSARSAVMRDTDLLITVGRQLDYQLGMGSPAVFPHAKVVRIADTASELIDNRRGEVEILAEPGAALAAIADALKDHTPDTSWRDELKAKHRKRAEDYRQALHSTENGADGHIHPNRIFGALDALDGDVLDLGETIMIADGGDLLSFGRLGITKARRYLDAGAFGCLGVATPFAIGAALAYPDRPVVAVTGDGAFGITATEIDTAVRHDAKIVVIVSNNRAWNIERYDQAENYGLVVGTDLADSDYAGVARAFGAHGERVTDPAELEGAIRRALANAPALVDVVTTQDAASPDSGKGLGFVPDYQALTPWNDAEVARRQEGIGSAWSHPQFEK

MASHHHHHHSGMADRQDAERSGAGPARQSVPVASLVAEFLQEHGVDRVFGLQGGHIQPIWDQLARRGVRIVDVRDEGSAVHMAHAHTELTGQTAVAMVTAGPGVTNTVTAVANASVSRIPLLVIGGCPPIPQSNMGPLQDIPHTAILEPITRLARTLRSADQVLREFDEAWARASGDRGEPGPVYLEIPTDVLRRDVPPALQMREHLRAKPKRRPQPHPDDVAAVADLIRAAEKPAIISGRGARTTDGTDLVRLLDASGAAYLDTQESRGLVPDSHPAAVGSARSAVMRDTDLLITVGRQLDYQLGMGSPAVFPHAKVVRIADTASELIDNRRGEVEILAEPGAALAAIADALKDHTPDTSWRDELKAKHRKRAEDYRQALHSTENGADGHIHPNRIFGALDALDGDVLDLGETIMIADGGDLLSFGRLGITKARRYLDAGAFGCLGVATPFAIGAALAYPDRPVVAVTGDGAFGITATEIDTAVRHDAKIVVIVSNNRAWNIERYDQAENYGLVVGTDLADSDYAGVARAFGAHGERVTDPAELEGAIRRALANAPALVDVVTTQDAASPDSGKGLGFVPDYQALTPWNDAEVARRQEGIGSAWSHPQFEK
Non polymer #2 A1JCA

InChI=1S/C25H42N7O19P3S/c1-24(2,18(36)21(37)28-5-4-14(34)27-6-7-55-23(38)25(3,39)9-33)10-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(35)22(49-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,33,35-36,39H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,16-,17-,18+,22-,25+/m1/s1

C[C@](CO)(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
Non polymer #3 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #4 TPW

InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19)

Cc1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
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Reference