2024-08-24_00000040|ligand|8TBR

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM758; X-ray diffraction 1.75Å

Protein #1 173 residues (94% resolved)

Raw Sequence ...

MAHHHHHHMTSVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL

Canonical Sequence ...

MAHHHHHHMTSVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL

Non polymer #2 HIJ

InChI=1S/C22H24N4O4/c23-21-20(19(25-22(24)26-21)16-8-2-1-3-9-16)30-14-6-13-29-17-10-5-4-7-15(17)11-12-18(27)28/h1-5,7-10H,6,11-14H2,(H,27,28)(H4,23,24,25,26)

SMILES: c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O

c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O

Non polymer #3 NAP

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

SMILES: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Biounit #1 monomer

Reference