2026-06-06_00000067|ligand|9LOK

The co-crystal structure of PTP1B complex with allosteric inhibitor Fumosorinone; X-ray diffraction 2.50Å

Protein #1 299 residues (96% resolved)

Raw Sequence ...

MEMEKEFEQIDRSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL

Canonical Sequence ...

Non polymer #2 A1L7F

InChI=1S/C29H35NO5/c1-6-19(2)16-21(4)17-20(3)10-8-7-9-11-22(5)27(32)26-28(33)25(18-30(35)29(26)34)23-12-14-24(31)15-13-23/h7-15,17-19,21,31,33,35H,6,16H2,1-5H3/b9-7+,10-8-,20-17+,22-11+/t19-,21-/m1/s1

InChI=1S/C29H35NO5/c1-6-19(2)16-21(4)17-20(3)10-8-7-9-11-22(5)27(32)26-28(33)25(18-30(35)29(26)34)23-12-14-24(31)15-13-23/h7-15,17-19,21,31,33,35H,6,16H2,1-5H3/b9-7+,10-8-,20-17+,22-11+/t19-,21-/m1/s1

SMILES: CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C\C=C\C=C(/C)\C(=O)C1=C(C(=CN(C1=O)O)c2ccc(cc2)O)O

CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C\C=C\C=C(/C)\C(=O)C1=C(C(=CN(C1=O)O)c2ccc(cc2)O)O

Biounit #1 monomer

Biounit #2 monomer

Reference