2024-06-29_00000081|ligand|8QRD

OleP in complex with testosterone in high salt crystallization conditions; X-ray diffraction 2.30Å

Protein #1 410 residues (97% resolved)

Raw Sequence ...

GSHMTDTHTGPTPADAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDARIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLTERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTVRAGEPCVVHFASANRDEEVFDHADELDFHRERNPHIAFGHGAHHCIGAQLGRLELQEALSALVRRFPTLDLAEPVAGLKWKQGMLIRGLERQIVSW

Canonical Sequence ...

Non polymer #2 FMT

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES: C(=O)O

C(=O)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-;

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-;

SMILES: 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

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 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #5 TES

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C

Reference