2025-01-11_00000352
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ligand
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9GQA
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-Diol-IV;
X-ray diffraction 1.93Å
Protein #1
128 residues (98% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1IN7
InChI=1S/C28H41NO8/c1-34-23-16-19-17-24(35-2)26(23)36-14-11-21(30)22(31)12-15-37-28(33)20-10-6-7-13-29(20)27(32)25(19)18-8-4-3-5-9-18/h16-18,20-22,25,30-31H,3-15H2,1-2H3/t20-,21+,22-,25-/m0/s1
InChI=1S/C28H41NO8/c1-34-23-16-19-17-24(35-2)26(23)36-14-11-21(30)22(31)12-15-37-28(33)20-10-6-7-13-29(20)27(32)25(19)18-8-4-3-5-9-18/h16-18,20-22,25,30-31H,3-15H2,1-2H3/t20-,21+,22-,25-/m0/s1
SMILES: COc1cc2cc(c1OCC[C@H]([C@H](CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)O)O)OC
COc1cc2cc(c1OCC[C@H]([C@H](CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)O)O)OC
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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