2026-06-20_00000082|hard|36IQ

Structure of de novo designed doxorubicin binding protein with doxorubicin bound; X-ray diffraction 1.56Å

Protein #1 98 residues (93% resolved)

Raw Sequence ...

MEKEIVEEALKLVQGFLDDPNDKAVLEAAAAFWANPENRKVVTDTIAKELGISSEELEARWREYDAAGRLAEANEIVAKGLRKALENLYFQSHHHHHH

Canonical Sequence ...

MEKEIVEEALKLVQGFLDDPNDKAVLEAAAAFWANPENRKVVTDTIAKELGISSEELEARWREYDAAGRLAEANEIVAKGLRKALENLYFQSHHHHHH

Non polymer #2 DM2

InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O

Biounit #1 monomer

Biounit #2 monomer

Reference