2024-06-29_00000185|ligand|8UAT

Thermus scotoductus SA-01 Ene-reductase Compound 3b Complex; X-ray diffraction 2.76Å
Protein #1 369 residues (95% resolved)

MGSSHHHHHHSSGLVPRGSHMALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGVGLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQLAHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERILQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENRMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKELGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPEQAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF

MGSSHHHHHHSSGLVPRGSHMALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGVGLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQLAHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERILQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENRMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKELGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPEQAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF
Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #3 FMN

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
Non polymer #4 IPA

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

CC(C)O
Non polymer #5 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #6 W3X

InChI=1S/C14H16N2O2/c15-14(18)12-2-1-8-16(10-12)9-7-11-3-5-13(17)6-4-11/h1,3-6,8,10,17H,2,7,9H2,(H2,15,18)

c1cc(ccc1CCN2C=CCC(=C2)C(=O)N)O
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Reference