2026-07-25_00000157|ligand|9RYY

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-(3-Benzyloxyphenylthio)propanoyl-CoA; X-ray diffraction 2.00Å

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJV

InChI=1S/C37H50N7O18P3S2/c1-22(67-25-11-7-10-24(16-25)57-17-23-8-5-4-6-9-23)36(49)66-15-14-39-27(45)12-13-40-34(48)31(47)37(2,3)19-59-65(55,56)62-64(53,54)58-18-26-30(61-63(50,51)52)29(46)35(60-26)44-21-43-28-32(38)41-20-42-33(28)44/h4-11,16,20-22,26,29-31,35,46-47H,12-15,17-19H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t22-,26+,29-,30-,31+,35-/m1/s1

InChI=1S/C37H50N7O18P3S2/c1-22(67-25-11-7-10-24(16-25)57-17-23-8-5-4-6-9-23)36(49)66-15-14-39-27(45)12-13-40-34(48)31(47)37(2,3)19-59-65(55,56)62-64(53,54)58-18-26-30(61-63(50,51)52)29(46)35(60-26)44-21-43-28-32(38)41-20-42-33(28)44/h4-11,16,20-22,26,29-31,35,46-47H,12-15,17-19H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t22-,26+,29-,30-,31+,35-/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)Sc4cccc(c4)OCc5ccccc5

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)Sc4cccc(c4)OCc5ccccc5

Reference