2024-07-13_00000187|ligand|9FE5

Crystal Structure of NuoEF variant R66G(NuoF) from Aquifex aeolicus bound to NADH under anoxic conditions after 10 min soaking; X-ray diffraction 2.10Å
Protein #1 160 residues (99% resolved)

MFKTEFEFPEELKTKLQEHINYFPKKRQAILLCLHEIQNYYGYIPPESLKPLADMLELPLNHVEGVVAFYDMFDREDKAKYRIRVCVSIVCHLMGTNKLLKALENILGIKPGEVTPDGKFKIVPVQCLGACSEAPVFMVNDDEYKFESEVQLNEILSRYT

MFKTEFEFPEELKTKLQEHINYFPKKRQAILLCLHEIQNYYGYIPPESLKPLADMLELPLNHVEGVVAFYDMFDREDKAKYRIRVCVSIVCHLMGTNKLLKALENILGIKPGEVTPDGKFKIVPVQCLGACSEAPVFMVNDDEYKFESEVQLNEILSRYT
Protein #2 434 residues (97% resolved)

MRSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGGGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCTPCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGRLIRQTLEKFPEEWEKYRKKSASLPLAGHHHHHH

MRSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGGGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGTVIVLTEEDDIVEAALKIAEFYEHETCGQCTPCRVGCYEQANLLEKIYKGEATEQDWEGFDFVNRNIQPTSICGLGAVAGRLIRQTLEKFPEEWEKYRKKSASLPLAGHHHHHH
Non polymer #3 CL

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

[Cl-]
Non polymer #4 FES

InChI=1S/2Fe.2S

S1[Fe]S[Fe]1
Non polymer #5 FNR

InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
Non polymer #6 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #7 NAI

InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
Non polymer #8 SF4

InChI=1S/4Fe.4S

[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
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Reference