2026-07-18_00000310|ligand|9Y7Q

Crystal structure of Candida auris dihydrofolate reductase in complex with inhibitor 1051 (S-form) and NADPH; X-ray diffraction 2.42Å

Protein #1 208 residues (99% resolved)

Raw Sequence ...

GSHMMSTRPKISLIVAALQPSMGIGAKGSLPWRLKNEMKYFKDVTSKAKDGHINAVVMGRKTWELIPERFRPLAGRLNVILSRKNDDLIDSNGVYHFSSFDSVMKHLEKDSFRFKDMPLDKIFIIGGSQIYNLLILDSRVDNLLVTQVHFVGEDADKPQMDTFLDWDLSKWKRLEHDKLEQYVGLDVPRGLNEEGSYNYEYTMWEKAQ

Canonical Sequence ...

Non polymer #2 A1CTC

InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1

SMILES: CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(nc2)c3ccccc3

CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(nc2)c3ccccc3

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