2025-01-11_00000063|ligand|8VGU

Crystal structure of BcTSPO/Hematin complex; X-ray diffraction 2.03Å

Protein #1 181 residues (83% resolved)

Raw Sequence ...

MDYKDDDDKHHHHHHHHHHENLYFQSYVMFMKKSSIIVFFLTYGLFYVSSVLFPIDRTWYDALEKPSWTPPGMTIGMIWAVLFGLIALSVAIIYNNYGFKPKTFWFLFLLNYIFNQAFSYFQFSQKNLFLATVDCLLVAITTLLLIMFSSNLSKVSAWLLIPYFLWSAFATYLSWTIYSIN

Canonical Sequence ...

MDYKDDDDKHHHHHHHHHHENLYFQSYVMFMKKSSIIVFFLTYGLFYVSSVLFPIDRTWYDALEKPSWTPPGMTIGMIWAVLFGLIALSVAIIYNNYGFKPKTFWFLFLLNYIFNQAFSYFQFSQKNLFLATVDCLLVAITTLLLIMFSSNLSKVSAWLLIPYFLWSAFATYLSWTIYSIN

Non polymer #2 MH0

InChI=1S/C34H36N4O4.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;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChI=1S/C34H36N4O4.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;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

SMILES: CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C

CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C

Non polymer #3 MPG

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1

SMILES: CCCCCCCC/C=CCCCCCCCCOC(=O)[C@@H](CO)O

CCCCCCCC/C=CCCCCCCCCOC(=O)[C@@H](CO)O

Non polymer #4 OXY

InChI=1S/O2/c1-2

SMILES: O=O

O=O

Biounit #1 monomer

Biounit #2 monomer

Reference