2025-01-11_00000361|ligand|9GQJ

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,8)-(E)-OH; X-ray diffraction 1.65Å

Protein #1 128 residues (100% resolved)

Raw Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Canonical Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Non polymer #2 A1IOD

InChI=1S/C31H45NO9/c1-20-25(34)13-9-15-39-23(18-33)19-40-27-17-22(16-26(37-2)29(27)38-3)28(21-10-5-4-6-11-21)30(35)32-14-8-7-12-24(32)31(36)41-20/h9,13,16-17,20-21,23-25,28,33-34H,4-8,10-12,14-15,18-19H2,1-3H3/b13-9+/t20-,23-,24+,25+,28+/m1/s1

InChI=1S/C31H45NO9/c1-20-25(34)13-9-15-39-23(18-33)19-40-27-17-22(16-26(37-2)29(27)38-3)28(21-10-5-4-6-11-21)30(35)32-14-8-7-12-24(32)31(36)41-20/h9,13,16-17,20-21,23-25,28,33-34H,4-8,10-12,14-15,18-19H2,1-3H3/b13-9+/t20-,23-,24+,25+,28+/m1/s1

SMILES: C[C@@H]1[C@H](/C=C/CO[C@@H](COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)CO)O

C[C@@H]1[C@H](/C=C/CO[C@@H](COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)CO)O

Biounit #1 monomer

Biounit #2 monomer

Reference