2024-08-24_00000037|ligand|8TA1

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM907; X-ray diffraction 1.50Å
Protein #1 173 residues (94% resolved)

MAHHHHHHMTSVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL

MAHHHHHHMTSVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL
Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

CC(=O)[O-]
Non polymer #3 EII

InChI=1S/C22H30N4O4/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/h4-5,7,10,16H,1-3,6,8-9,11-14H2,(H,27,28)(H4,23,24,25,26)

c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #5 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

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
Non polymer #6 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

C(COCCOCCOCCO)O
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Reference