2025-08-23_00000236|ligand|9MLT

Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid (TSD25 or OFD); X-ray diffraction 2.10Å
Protein #1 195 residues (93% resolved)

MAHHHHHHAMATRTLHMNLIVAVDGCGGIGRNGGMPWFLPAEMARFAKLTTLTTDSGKKNAVIMGRKVWESIPPKFRPLKSRFNVVLSKKMKEESNENVVVARSFESAVSLLQDMENIETIWNIGGREVYELGLNSPFLHQMYITRVEGDFLADVFFPRVDYGRFIKSTESEEMHEEKGIKYRYEIYTIKTDKVA

MAHHHHHHAMATRTLHMNLIVAVDGCGGIGRNGGMPWFLPAEMARFAKLTTLTTDSGKKNAVIMGRKVWESIPPKFRPLKSRFNVVLSKKMKEESNENVVVARSFESAVSLLQDMENIETIWNIGGREVYELGLNSPFLHQMYITRVEGDFLADVFFPRVDYGRFIKSTESEEMHEEKGIKYRYEIYTIKTDKVA
Non polymer #2 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 #3 OFD

InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)

c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N
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