2025-12-20_00000005|ligand|9FOL

Succinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF), D178-CoA adduct + succinate (weakly occupied); X-ray diffraction 1.80Å
Protein #1 410 residues (100% resolved)

MGQDFSRFRVLDMTGELGPYAAKMFAGLGADVIHVESPAGDPLRRVGPWFGDRRDAQASLQYLYYNAGKRGIAVDLEHEAGRTAFRRLCDGADLLIESCRPGWLDGLGLSYEVLSRDNARLVQTSITPFGRTGPLAPYPGSDLTCSALSGFLYLAGVDGDKPVRAPDNQAYRMAEAYAAVGSAIALFSAQRSGRGQVVDVACIEAQAMALENAAQFWDLEGKIRRGRGREAGSATLHPCADGFIALVAIMGRNKPMWTPFVRWMEAEGVEEWQVLDDDKWIDYAYRTSEEGYATFCRVFERYTRTRSKAYLYEIGQRFNVAVTPVSDGRDLLANPQLAHRGFWQTQFNDTLGANVTYPGAPYEFGEMQWRLGRNAPRLGEHTREVLAGCGYSASEIDNLVREGAVYAEQR

MGQDFSRFRVLDMTGELGPYAAKMFAGLGADVIHVESPAGDPLRRVGPWFGDRRDAQASLQYLYYNAGKRGIAVDLEHEAGRTAFRRLCDGADLLIESCRPGWLDGLGLSYEVLSRDNARLVQTSITPFGRTGPLAPYPGSDLTCSALSGFLYLAGVDGDKPVRAPDNQAYRMAEAYAAVGSAIALFSAQRSGRGQVVDVACIEAQAMALENAAQFWDLEGKIRRGRGREAGSATLHPCADGFIALVAIMGRNKPMWTPFVRWMEAEGVEEWQVLDDDKWIDYAYRTSEEGYATFCRVFERYTRTRSKAYLYEIGQRFNVAVTPVSDGRDLLANPQLAHRGFWQTQFNDTLGANVTYPGAPYEFGEMQWRLGRNAPRLGEHTREVLAGCGYSASEIDNLVREGAVYAEQR
Protein #2 409 residues (99% resolved)

MPNSVERALEGIVVCDFSWVGAGPIATSVLAQCGADVIRIESVKRPDTLRRGEPFKDGIGTGLDRSGYFAARNANKRDIALDMNHPSAREVAVRLIAKSDIVINNFRVGQMEKWKLGWDEVQKINPRAIYVTMSMQGTDGPHSRYMGYGVNLNALCGLTARAGFAGAPPFGTGTNYTDHVMVPTHTLFGIMAALLEREVTGRGQTVSLSQLESAISMTPSAPMAFAANGEVLGPQGYGDAEAAPHGVYTTLGYRKWIAIAVFDDAQWAALRRVMGNPPWAEDDGFASAEMRRRNAAELDERIEAWTATQYGDWLMAELLKAGVPAGEVRDAREAIEDEHLRRRGFWAYLDHPEVGVTLYNRAPIVFSRTPLEMKTAAPSIGQHTREVLGGMLGYSHDEIENLVSHEVLV

MPNSVERALEGIVVCDFSWVGAGPIATSVLAQCGADVIRIESVKRPDTLRRGEPFKDGIGTGLDRSGYFAARNANKRDIALDMNHPSAREVAVRLIAKSDIVINNFRVGQMEKWKLGWDEVQKINPRAIYVTMSMQGTDGPHSRYMGYGVNLNALCGLTARAGFAGAPPFGTGTNYTDHVMVPTHTLFGIMAALLEREVTGRGQTVSLSQLESAISMTPSAPMAFAANGEVLGPQGYGDAEAAPHGVYTTLGYRKWIAIAVFDDAQWAALRRVMGNPPWAEDDGFASAEMRRRNAAELDERIEAWTATQYGDWLMAELLKAGVPAGEVRDAREAIEDEHLRRRGFWAYLDHPEVGVTLYNRAPIVFSRTPLEMKTAAPSIGQHTREVLGGMLGYSHDEIENLVSHEVLV
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
Non polymer #4 PGE

InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

C(COCCOCCO)O
Non polymer #5 SIN

InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

C(CC(=O)O)C(=O)O
Non polymer #6 TRS

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

C(C(CO)(CO)[NH3+])O
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Reference