2026-07-25_00000168|ligand|9RZ9

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-(3-(2-Methylpropoxy)phenylthiol)propanoyl-CoA; X-ray diffraction 2.25Å

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJ6

InChI=1S/C34H52N7O18P3S2/c1-19(2)14-54-21-7-6-8-22(13-21)64-20(3)33(46)63-12-11-36-24(42)9-10-37-31(45)28(44)34(4,5)16-56-62(52,53)59-61(50,51)55-15-23-27(58-60(47,48)49)26(43)32(57-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-8,13,17-20,23,26-28,32,43-44H,9-12,14-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t20-,23+,26-,27-,28+,32-/m1/s1

InChI=1S/C34H52N7O18P3S2/c1-19(2)14-54-21-7-6-8-22(13-21)64-20(3)33(46)63-12-11-36-24(42)9-10-37-31(45)28(44)34(4,5)16-56-62(52,53)59-61(50,51)55-15-23-27(58-60(47,48)49)26(43)32(57-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-8,13,17-20,23,26-28,32,43-44H,9-12,14-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t20-,23+,26-,27-,28+,32-/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)OCC(C)C

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)OCC(C)C

Reference