2026-07-25_00000159|ligand|9RZ0

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-(4-(3-Methoxybenzyloxy)phenylthiol)propanoyl-CoA; X-ray diffraction 2.30Å

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJX

InChI=1S/C38H52N7O19P3S2/c1-22(69-26-10-8-24(9-11-26)59-17-23-6-5-7-25(16-23)58-4)37(50)68-15-14-40-28(46)12-13-41-35(49)32(48)38(2,3)19-61-67(56,57)64-66(54,55)60-18-27-31(63-65(51,52)53)30(47)36(62-27)45-21-44-29-33(39)42-20-43-34(29)45/h5-11,16,20-22,27,30-32,36,47-48H,12-15,17-19H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t22-,27-,30-,31-,32+,36-/m1/s1

InChI=1S/C38H52N7O19P3S2/c1-22(69-26-10-8-24(9-11-26)59-17-23-6-5-7-25(16-23)58-4)37(50)68-15-14-40-28(46)12-13-41-35(49)32(48)38(2,3)19-61-67(56,57)64-66(54,55)60-18-27-31(63-65(51,52)53)30(47)36(62-27)45-21-44-29-33(39)42-20-43-34(29)45/h5-11,16,20-22,27,30-32,36,47-48H,12-15,17-19H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t22-,27-,30-,31-,32+,36-/m1/s1

SMILES: C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)Sc4ccc(cc4)OCc5cccc(c5)OC

C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)Sc4ccc(cc4)OCc5cccc(c5)OC

Reference