2025-11-08_00000020|ligand|8VXG

The crystal structure of CYP125MRCA, an ancestrally reconstructed CYP125 enzyme; X-ray diffraction 1.78Å
Protein #1 425 residues (92% resolved)

MTTTTMAPTEIDLTDPDVYNRGVPHEQFAWLRRNEPVYWHPEPPPDTDGEGYWAVTRHADVVAVSRDPEIFSSQQGGTMIQDADAAPEELEKQRMMMLNMDPPQHTRLRKLVSKGFTPRMIAKLEDKIRERAKQIVDEAIEKGECDFVADIAAELPLQVIAELIGVPQEDRQRLFDWSNRMIGYDDPEYHSSEADGEQAAAEMFAYAQELAAERRKNPRDDIVTALVQAEVDGQKLSDLEFNMFFLLLVVAGNETTRNAISHGMLALLEHPDQWERLRADPSLAPTAVDEILRWASPVMSFRRTATRDTELGGQQIKAGDKVVMFYASANRDEEVFDDPYTFDITRSPNPHLAFGGGGGPHYCLGANLARLEIRVMFEELAEIMPDIELTGPPERLRSNFINGIKHMPVRFTPARAVGGHHHHHH

MTTTTMAPTEIDLTDPDVYNRGVPHEQFAWLRRNEPVYWHPEPPPDTDGEGYWAVTRHADVVAVSRDPEIFSSQQGGTMIQDADAAPEELEKQRMMMLNMDPPQHTRLRKLVSKGFTPRMIAKLEDKIRERAKQIVDEAIEKGECDFVADIAAELPLQVIAELIGVPQEDRQRLFDWSNRMIGYDDPEYHSSEADGEQAAAEMFAYAQELAAERRKNPRDDIVTALVQAEVDGQKLSDLEFNMFFLLLVVAGNETTRNAISHGMLALLEHPDQWERLRADPSLAPTAVDEILRWASPVMSFRRTATRDTELGGQQIKAGDKVVMFYASANRDEEVFDDPYTFDITRSPNPHLAFGGGGGPHYCLGANLARLEIRVMFEELAEIMPDIELTGPPERLRSNFINGIKHMPVRFTPARAVGGHHHHHH
Non polymer #2 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
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 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 VD3

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
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Reference