2025-01-11_00000354|ligand|9GQC

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(6,4)-(E); X-ray diffraction 2.50Å

Protein #1 128 residues (100% resolved)

Raw Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Canonical Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Non polymer #2 A1IN9

InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1

InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1

SMILES: C[C@@H]1C/C=C/COCCCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4

C[C@@H]1C/C=C/COCCCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4

Biounit #1 monomer

Biounit #2 monomer

Reference