2025-08-23_00000249|ligand|9ONI

Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and methotrexate (MTX); X-ray diffraction 2.44Å
Protein #1 192 residues (93% resolved)

MAHHHHHHAMATRTLHMNLIVAVDGCGGIGRNGGMPWFLPAEMARFAKLTTLTTDSGKKNAVIMGRKVWESIPPKFRPLKSRFNVVLSKKMKEESNENVVVARSFESAVSLLQDMENIETIWNIGGREVYELGLNSPFLHQMYITRVEGDFLADVFFPRVDYGRFIKSTESEEMHEEKGIKYRYEIYTIKTD

MAHHHHHHAMATRTLHMNLIVAVDGCGGIGRNGGMPWFLPAEMARFAKLTTLTTDSGKKNAVIMGRKVWESIPPKFRPLKSRFNVVLSKKMKEESNENVVVARSFESAVSLLQDMENIETIWNIGGREVYELGLNSPFLHQMYITRVEGDFLADVFFPRVDYGRFIKSTESEEMHEEKGIKYRYEIYTIKTD
Non polymer #2 MTX

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=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

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
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Reference