2026-07-25_00000164|ligand|9RZ5

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

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJ2

InChI=1S/C35H54N7O18P3S2/c1-5-6-7-15-55-22-8-10-23(11-9-22)65-21(2)34(47)64-16-14-37-25(43)12-13-38-32(46)29(45)35(3,4)18-57-63(53,54)60-62(51,52)56-17-24-28(59-61(48,49)50)27(44)33(58-24)42-20-41-26-30(36)39-19-40-31(26)42/h8-11,19-21,24,27-29,33,44-45H,5-7,12-18H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t21-,24-,27-,28-,29+,33-/m1/s1

InChI=1S/C35H54N7O18P3S2/c1-5-6-7-15-55-22-8-10-23(11-9-22)65-21(2)34(47)64-16-14-37-25(43)12-13-38-32(46)29(45)35(3,4)18-57-63(53,54)60-62(51,52)56-17-24-28(59-61(48,49)50)27(44)33(58-24)42-20-41-26-30(36)39-19-40-31(26)42/h8-11,19-21,24,27-29,33,44-45H,5-7,12-18H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t21-,24-,27-,28-,29+,33-/m1/s1

SMILES: CCCCCOc1ccc(cc1)S[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O

CCCCCOc1ccc(cc1)S[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O

Reference