2024-10-12_00000086|ligand|8RNO

Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with isophorone; X-ray diffraction 2.05Å
Protein #1 240 residues (100% resolved)

AVDFSAHPWKAPGPNDSRGPCPGLNTLANHGFLPRNGRNISVPMIVKAGFEGYNVQSDILILAGKVGMLTSREADTISLEDLKLHGTIEHDASLSREDVAIGDNLHFNEAIFTTLANSNPGADVYNISSAAQVQHDRLADSVARNPNVTNTDLTATIRSSESAFYLTVMSAGDPLRGEAPKKFVNVFFQEERMPIKEGWKRSTTPINLPLLGPIIDRITELSDWKPTGDNCGAIVLGPGL

AVDFSAHPWKAPGPNDSRGPCPGLNTLANHGFLPRNGRNISVPMIVKAGFEGYNVQSDILILAGKVGMLTSREADTISLEDLKLHGTIEHDASLSREDVAIGDNLHFNEAIFTTLANSNPGADVYNISSAAQVQHDRLADSVARNPNVTNTDLTATIRSSESAFYLTVMSAGDPLRGEAPKKFVNVFFQEERMPIKEGWKRSTTPINLPLLGPIIDRITELSDWKPTGDNCGAIVLGPGL
Non polymer #2 A1H13

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

CC1=CC(=O)CC(C1)(C)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 PEG

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

C(COCCO)O
Download coordinates
Reference