2025-08-23_00000250|ligand|9OOI

Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and antifolate 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid (OG7 or TSD001); X-ray diffraction 2.91Å
Protein #1 193 residues (94% resolved)

MAHHHHHHAMATRTLHMNLIVAVDGCGGIGRNGGMPWFLPAEMARFAKLTTLTTDSGKKNAVIMGRKVWESIPPKFRPLKSRFNVVLSKKMKEESNENVVVARSFESAVSLLQDMENIETIWNIGGREVYELGLNSPFLHQMYITRVEGDFLADVFFPRVDYGRFIKSTESEEMHEEKGIKYRYEIYTIKTDK

MAHHHHHHAMATRTLHMNLIVAVDGCGGIGRNGGMPWFLPAEMARFAKLTTLTTDSGKKNAVIMGRKVWESIPPKFRPLKSRFNVVLSKKMKEESNENVVVARSFESAVSLLQDMENIETIWNIGGREVYELGLNSPFLHQMYITRVEGDFLADVFFPRVDYGRFIKSTESEEMHEEKGIKYRYEIYTIKTDK
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 OG7

InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)

c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)N=C(N4)N
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Reference