2026-07-25_00000166|ligand|9RZ7

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

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1JJ4

InChI=1S/C39H51F3N7O18P3S2/c1-22(72-26-9-5-8-25(17-26)62-14-11-23-6-4-7-24(16-23)39(40,41)42)37(54)71-15-13-44-28(50)10-12-45-35(53)32(52)38(2,3)19-64-70(60,61)67-69(58,59)63-18-27-31(66-68(55,56)57)30(51)36(65-27)49-21-48-29-33(43)46-20-47-34(29)49/h4-9,16-17,20-22,27,30-32,36,51-52H,10-15,18-19H2,1-3H3,(H,44,50)(H,45,53)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)/t22-,27+,30-,31-,32+,36-/m1/s1

InChI=1S/C39H51F3N7O18P3S2/c1-22(72-26-9-5-8-25(17-26)62-14-11-23-6-4-7-24(16-23)39(40,41)42)37(54)71-15-13-44-28(50)10-12-45-35(53)32(52)38(2,3)19-64-70(60,61)67-69(58,59)63-18-27-31(66-68(55,56)57)30(51)36(65-27)49-21-48-29-33(43)46-20-47-34(29)49/h4-9,16-17,20-22,27,30-32,36,51-52H,10-15,18-19H2,1-3H3,(H,44,50)(H,45,53)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)/t22-,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)Sc4cccc(c4)OCCc5cccc(c5)C(F)(F)F

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)C(F)(F)F

Reference