2026-09-19_00000112|ligand|31RR

Mycobacterium abscessus Phophopantheteinyl transferase PptAb in complex with 4-(tert-butyl)-2-((3,4-dihydro-2H-pyrrol-5-yl)amino)phenol (compound 2d); X-ray diffraction 1.50Å
Protein #1 232 residues (94% resolved)

MPVTDQLIASVVPELLPSAELYEDPPGLEPLPEEEPLIAKSVAKRRNEFITVRYCARQALSVLGIPEVPILKGDKGQPLWPDGIVGSMTHTEGFRGAVVGRTGEVRSVGIDAEPHDVLPNGVLKSIALPVERDELDALPAGTHWDRLLFCAKETTYKAWFPLTARWLGFEDAHITIDPDGTFTSRILVDGRANDGTVLSAFDGRWIIDKGLILTAIVVPKLAAALEHHHHHH

MPVTDQLIASVVPELLPSAELYEDPPGLEPLPEEEPLIAKSVAKRRNEFITVRYCARQALSVLGIPEVPILKGDKGQPLWPDGIVGSMTHTEGFRGAVVGRTGEVRSVGIDAEPHDVLPNGVLKSIALPVERDELDALPAGTHWDRLLFCAKETTYKAWFPLTARWLGFEDAHITIDPDGTFTSRILVDGRANDGTVLSAFDGRWIIDKGLILTAIVVPKLAAALEHHHHHH
Non polymer #2 A1KBE

InChI=1S/C14H20N2O/c1-14(2,3)10-6-7-12(17)11(9-10)16-13-5-4-8-15-13/h6-7,9,17H,4-5,8H2,1-3H3,(H,15,16)

CC(C)(C)c1ccc(c(c1)NC2=NCCC2)O
Non polymer #3 COA

InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
Non polymer #4 MN

InChI=1S/Mn/q+2

[Mn+2]
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Reference