2025-10-18_00000324|medium|9NJW

Structure of ancestral-reconstructed cytochrome P450 11A1 (CYP11A1) in complex with cholesterol; X-ray diffraction 2.40Å
Protein #1 484 residues (95% resolved)

MASGSAVRPFDEIPGNWRNGWLNLYRFWRSNGFRNLHHIMVKNFNKFGPIYREKIGYYESVNIINPEDAATLFKAEGLFPRRLRVEPWVAYRDYRNQKYGVLLKNGEDWRSNRLILNKEVISPNVIQKFVPLLNEVAQDFVSMVHKQIERSGRGKWTVDLSNDLFRFALESVCYVLYGERLGLLQDNPNPESQRFIDSVTLMFKTTSPMLYIPPGLLRRINSKIWRDHVEAWDVIFNHADKCIQKIYRQFRLGQKNENEYPGVLANLLLQGKLPIEDIKASITELMAGGVDTTSMTLLWTLYELARNPHVQEELRAEILAARQQAQGDLSKMLKSVPLLKAAIKETLRLYPVAVSLQRYITEDIVLQNYHIPAGTLVQVGLYAMGRNPEIFPNPEQYNPERWLKREDNHFKSLGFGFGPRQCIGRRIAETEMQLFLIHMLQNFKIETNSMAEVKTTFDLILVPEKPILLTLRPINSSPHHHHHH

MASGSAVRPFDEIPGNWRNGWLNLYRFWRSNGFRNLHHIMVKNFNKFGPIYREKIGYYESVNIINPEDAATLFKAEGLFPRRLRVEPWVAYRDYRNQKYGVLLKNGEDWRSNRLILNKEVISPNVIQKFVPLLNEVAQDFVSMVHKQIERSGRGKWTVDLSNDLFRFALESVCYVLYGERLGLLQDNPNPESQRFIDSVTLMFKTTSPMLYIPPGLLRRINSKIWRDHVEAWDVIFNHADKCIQKIYRQFRLGQKNENEYPGVLANLLLQGKLPIEDIKASITELMAGGVDTTSMTLLWTLYELARNPHVQEELRAEILAARQQAQGDLSKMLKSVPLLKAAIKETLRLYPVAVSLQRYITEDIVLQNYHIPAGTLVQVGLYAMGRNPEIFPNPEQYNPERWLKREDNHFKSLGFGFGPRQCIGRRIAETEMQLFLIHMLQNFKIETNSMAEVKTTFDLILVPEKPILLTLRPINSSPHHHHHH
Non polymer #2 CLR

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)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
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Reference