2025-01-11_00000335|ligand|9GPR

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/m; X-ray diffraction 1.75Å

Protein #1 128 residues (100% resolved)

Raw Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Canonical Sequence ...

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Non polymer #2 A1INP

InChI=1S/C32H46N4O6/c1-22-19-35-20-25(33-34-35)13-8-10-16-41-32(38)26-14-7-9-15-36(26)31(37)29(23-11-5-4-6-12-23)24-17-27(39-2)30(40-3)28(18-24)42-21-22/h17-18,20,22-23,26,29H,4-16,19,21H2,1-3H3/t22-,26-,29-/m0/s1

InChI=1S/C32H46N4O6/c1-22-19-35-20-25(33-34-35)13-8-10-16-41-32(38)26-14-7-9-15-36(26)31(37)29(23-11-5-4-6-12-23)24-17-27(39-2)30(40-3)28(18-24)42-21-22/h17-18,20,22-23,26,29H,4-16,19,21H2,1-3H3/t22-,26-,29-/m0/s1

SMILES: C[C@H]1Cn2cc(nn2)CCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5

C[C@H]1Cn2cc(nn2)CCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5

Biounit #1 monomer

Biounit #2 monomer

Reference