2026-07-25_00000167|ligand|9RZ8

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

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJ5

InChI=1S/C39H54N7O19P3S2/c1-23(70-27-10-6-9-26(18-27)60-15-12-24-7-5-8-25(17-24)59-4)38(51)69-16-14-41-29(47)11-13-42-36(50)33(49)39(2,3)20-62-68(57,58)65-67(55,56)61-19-28-32(64-66(52,53)54)31(48)37(63-28)46-22-45-30-34(40)43-21-44-35(30)46/h5-10,17-18,21-23,28,31-33,37,48-49H,11-16,19-20H2,1-4H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t23-,28-,31-,32-,33+,37-/m1/s1

InChI=1S/C39H54N7O19P3S2/c1-23(70-27-10-6-9-26(18-27)60-15-12-24-7-5-8-25(17-24)59-4)38(51)69-16-14-41-29(47)11-13-42-36(50)33(49)39(2,3)20-62-68(57,58)65-67(55,56)61-19-28-32(64-66(52,53)54)31(48)37(63-28)46-22-45-30-34(40)43-21-44-35(30)46/h5-10,17-18,21-23,28,31-33,37,48-49H,11-16,19-20H2,1-4H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t23-,28-,31-,32-,33+,37-/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)OCCc5cccc(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)Sc4cccc(c4)OCCc5cccc(c5)OC

Reference