2025-07-05_00000216|ligand|9LNH

Crystal structure of Peroxiredoxin I in complex with compound LC-PDin20; X-ray diffraction 1.63Å

Protein #1 175 residues (98% resolved)

Raw Sequence ...

MSSGNAKIGHPAPNFKATAVMPDGQFKDISLSDYKGKYVVFFFYPLDFTFVSPTEIIAFSDRAEEFKKLNCQVIGASVDSHFSHLAWVNTPKKQGGLGPMNIPLVSDPKRTIAQDYGVLKADEGISFRGLFIIDDKGILRQITVNDLPVGRSVDETLRLVQAFQFTDKHGEVCPA

Canonical Sequence ...

MSSGNAKIGHPAPNFKATAVMPDGQFKDISLSDYKGKYVVFFFYPLDFTFVSPTEIIAFSDRAEEFKKLNCQVIGASVDSHFSHLAWVNTPKKQGGLGPMNIPLVSDPKRTIAQDYGVLKADEGISFRGLFIIDDKGILRQITVNDLPVGRSVDETLRLVQAFQFTDKHGEVCPA

Non polymer #2 A1EL9

InChI=1S/C33H46N2O5/c1-8-22(27(38)39)34-28(40)35-30(4)13-11-29(3)12-15-32(6)24-10-9-20-19(2)26(37)23(36)17-21(20)31(24,5)14-16-33(32,7)25(29)18-30/h9-10,17,22,25,37H,8,11-16,18H2,1-7H3,(H,38,39)(H2,34,35,40)/t22?,25?,29-,30-,31+,32-,33+/m1/s1

InChI=1S/C33H46N2O5/c1-8-22(27(38)39)34-28(40)35-30(4)13-11-29(3)12-15-32(6)24-10-9-20-19(2)26(37)23(36)17-21(20)31(24,5)14-16-33(32,7)25(29)18-30/h9-10,17,22,25,37H,8,11-16,18H2,1-7H3,(H,38,39)(H2,34,35,40)/t22?,25?,29-,30-,31+,32-,33+/m1/s1

SMILES: CC[C@@H](C(=O)O)NC(=O)N[C@@]1(CC[C@@]2(CC[C@@]3(C4=CC=C5C(=C(C(=O)C=C5[C@@]4(CC[C@]3([C@@H]2C1)C)C)O)C)C)C)C

CC[C@@H](C(=O)O)NC(=O)N[C@@]1(CC[C@@]2(CC[C@@]3(C4=CC=C5C(=C(C(=O)C=C5[C@@]4(CC[C@]3([C@@H]2C1)C)C)O)C)C)C)C

Biounit #1 homo-dimer

Reference