2025-01-11_00000357
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ligand
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9GQF
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,3)-(E);
X-ray diffraction 1.80Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1IOC
InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(27(24)34-2)36-18-17-35-15-9-4-10-16-37-29(32)23-13-7-8-14-30(23)28(31)26(22)21-11-5-3-6-12-21/h4,9,19-21,23,26H,3,5-8,10-18H2,1-2H3/b9-4+/t23-,26-/m0/s1
InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(27(24)34-2)36-18-17-35-15-9-4-10-16-37-29(32)23-13-7-8-14-30(23)28(31)26(22)21-11-5-3-6-12-21/h4,9,19-21,23,26H,3,5-8,10-18H2,1-2H3/b9-4+/t23-,26-/m0/s1
SMILES: COc1cc2cc(c1OC)OCCOC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
COc1cc2cc(c1OC)OCCOC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%