2024-10-12_00000085|ligand|8RNN

Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with prednisone; X-ray diffraction 1.58Å
Protein #1 240 residues (100% resolved)

AVDFSAHPWKAPGPNDSRGPCPGLNTLANHGFLPRNGRNISVPMIVKAGFEGYNVQSDILILAGKVGMLTSREADTISLEDLKLHGTIEHDASLSREDVAIGDNLHFNEAIFTTLANSNPGADVYNISSAAQVQHDRLADSVARNPNVTNTDLTATIRSSESAFYLTVMSAGDPLRGEAPKKFVNVFFQEERMPIKEGWKRSTTPINLPLLGPIIDRITELSDWKPTGDNCGAIVLGPGL

AVDFSAHPWKAPGPNDSRGPCPGLNTLANHGFLPRNGRNISVPMIVKAGFEGYNVQSDILILAGKVGMLTSREADTISLEDLKLHGTIEHDASLSREDVAIGDNLHFNEAIFTTLANSNPGADVYNISSAAQVQHDRLADSVARNPNVTNTDLTATIRSSESAFYLTVMSAGDPLRGEAPKKFVNVFFQEERMPIKEGWKRSTTPINLPLLGPIIDRITELSDWKPTGDNCGAIVLGPGL
Non polymer #2 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
Non polymer #3 HEM

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
Non polymer #4 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #5 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Non polymer #6 PDN

InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,22,25-26H,3-4,6,8,10H2,1-2H3/b17-11-/t14-,15-,18+,19-,20-,21-/m0/s1

C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)O)O)CCC4=CC(=O)C=C[C@]34C
Non polymer #7 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
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Reference