2026-07-18_00000311|ligand|9Y7R

Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1283 and NADPH; X-ray diffraction 2.13Å

Protein #1 208 residues (96% resolved)

Raw Sequence ...

GSHMMSTRPKISLIVAALQPSMGIGAKGSLPWRLKNEMKYFKDVTSKAKDGHINAVVMGRKTWELIPERFRPLAGRLNVILSRKNDDLIDSNGVYHFSSFDSVMKHLEKDSFRFKDMPLDKIFIIGGSQIYNLLILDSRVDNLLVTQVHFVGEDADKPQMDTFLDWDLSKWKRLEHDKLEQYVGLDVPRGLNEEGSYNYEYTMWEKAQ

Canonical Sequence ...

Non polymer #2 A1CTB

InChI=1S/C22H18F2N4O3/c1-10(3-4-14-11(2)27-22(26)28-21(14)25)15-5-12(8-18-20(15)31-9-30-18)13-6-16(23)19(29)17(24)7-13/h5-8,10,29H,9H2,1-2H3,(H4,25,26,27,28)/t10-/m1/s1

SMILES: Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F

Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc3c2OCO3)c4cc(c(c(c4)F)O)F

Non polymer #3 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

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

SMILES: 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

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

Biounit #1 monomer

Biounit #2 monomer

Reference