2025-01-11_00000359|ligand|9GQH

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,8)-(E)-OH; X-ray diffraction 2.60Å

Protein #1 128 residues (100% resolved)

Raw Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Canonical Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Non polymer #2 A1IOH

InChI=1S/C32H47NO8/c1-21-11-10-16-39-25(19-34)20-40-28-18-24(17-27(37-3)30(28)38-4)29(23-12-6-5-7-13-23)31(35)33-15-9-8-14-26(33)32(36)41-22(21)2/h10-11,17-18,21-23,25-26,29,34H,5-9,12-16,19-20H2,1-4H3/b11-10+/t21-,22-,25-,26+,29+/m1/s1

InChI=1S/C32H47NO8/c1-21-11-10-16-39-25(19-34)20-40-28-18-24(17-27(37-3)30(28)38-4)29(23-12-6-5-7-13-23)31(35)33-15-9-8-14-26(33)32(36)41-22(21)2/h10-11,17-18,21-23,25-26,29,34H,5-9,12-16,19-20H2,1-4H3/b11-10+/t21-,22-,25-,26+,29+/m1/s1

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

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

Biounit #1 monomer

Biounit #2 monomer

Reference