2026-07-25_00000160|ligand|9RZ1

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

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJY

InChI=1S/C38H52N7O18P3S2/c1-23(68-26-11-9-25(10-12-26)58-17-14-24-7-5-4-6-8-24)37(50)67-18-16-40-28(46)13-15-41-35(49)32(48)38(2,3)20-60-66(56,57)63-65(54,55)59-19-27-31(62-64(51,52)53)30(47)36(61-27)45-22-44-29-33(39)42-21-43-34(29)45/h4-12,21-23,27,30-32,36,47-48H,13-20H2,1-3H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t23-,27-,30-,31-,32+,36-/m1/s1

InChI=1S/C38H52N7O18P3S2/c1-23(68-26-11-9-25(10-12-26)58-17-14-24-7-5-4-6-8-24)37(50)67-18-16-40-28(46)13-15-41-35(49)32(48)38(2,3)20-60-66(56,57)63-65(54,55)59-19-27-31(62-64(51,52)53)30(47)36(61-27)45-22-44-29-33(39)42-21-43-34(29)45/h4-12,21-23,27,30-32,36,47-48H,13-20H2,1-3H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t23-,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)OCCc5ccccc5

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)OCCc5ccccc5

Reference