2025-01-18_00000350|ligand|9KZ4

Dihydrofolate reductase binding to NADPH and trimethoprim-tetramethylrhodamine; X-ray diffraction 1.71Å
Protein #1 159 residues (100% resolved)

PISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR

PISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
Non polymer #2 A1EHX

InChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1

CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC
Non polymer #3 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #4 NDP

InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
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Reference