2025-06-07_00000311|ligand|9I2Z

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-methyldecanoyl-CoA; X-ray diffraction 2.11Å

Protein #1 364 residues (99% resolved)

Raw Sequence ...

MAGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPSSVDGISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGWQPMPAPRFSRTASSQPRPPAATIDIEAVLTDWDGGSGC

Canonical Sequence ...

Non polymer #2 A1IZB

InChI=1S/C32H56N7O17P3S/c1-5-6-7-8-9-10-11-20(2)31(44)60-15-14-34-22(40)12-13-35-29(43)26(42)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-25(55-57(45,46)47)24(41)30(54-21)39-19-38-23-27(33)36-18-37-28(23)39/h18-21,24-26,30,41-42H,5-17H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,21-,24+,25+,26-,30+/m0/s1

InChI=1S/C32H56N7O17P3S/c1-5-6-7-8-9-10-11-20(2)31(44)60-15-14-34-22(40)12-13-35-29(43)26(42)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-25(55-57(45,46)47)24(41)30(54-21)39-19-38-23-27(33)36-18-37-28(23)39/h18-21,24-26,30,41-42H,5-17H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,21-,24+,25+,26-,30+/m0/s1

SMILES: CCCCCCCC[C@H](C)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

CCCCCCCC[C@H](C)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

Reference