2025-10-18_00000155|ligand|9H3C

De novo designed alpha helical toroidal protein with a Ru-cofactor; X-ray diffraction 2.90Å
Protein #1 233 residues (91% resolved)

GHHHHHHGSGSGENLYFQGGGSGVSLGQALLILSVAALLGTTVEEAVKRALWLKTKLGVSLEQAARTLSVAAYLGTTVEEAVKRALKLKTKLGVSLEQALLILFAAAALGTTVEEAVKRALKLKTKLGVSLEQALLILWTAVELGTTVEEAVKRALKLKTKLGVSLGQAQAILVVAAELGTTVEEAVYRALKLKTKLGVSLGQALLILEVAAKLGTTVEEAVKRALKLTTKLG

GHHHHHHGSGSGENLYFQGGGSGVSLGQALLILSVAALLGTTVEEAVKRALWLKTKLGVSLEQAARTLSVAAYLGTTVEEAVKRALKLKTKLGVSLEQALLILFAAAALGTTVEEAVKRALKLKTKLGVSLEQALLILWTAVELGTTVEEAVKRALKLKTKLGVSLGQAQAILVVAAELGTTVEEAVYRALKLKTKLGVSLGQALLILEVAAKLGTTVEEAVKRALKLTTKLG
Non polymer #2 A1IR7

InChI=1S/C23H31N4O2S.C10H12O.2ClH.Ru/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-10,13,20-21,24-25H,11-12H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+4/p-2/t20-,21-;;;;/m1..../s1

Cc1cc(c(c(c1)C)N2[C@@H]3CNS(=O)(=O)NC[C@H]3N([C]2[Ru+2]4(=[C]c5ccccc5O4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C
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Reference