2025-01-11_00000360
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ligand
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9GQI
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,6)-(E)-OH;
X-ray diffraction 1.50Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1IOF
InChI=1S/C31H45NO8/c1-20-19-39-27-18-23(17-26(36-3)29(27)37-4)28(22-11-6-5-7-12-22)30(34)32-15-9-8-13-24(32)31(35)40-21(2)25(33)14-10-16-38-20/h10,14,17-18,20-22,24-25,28,33H,5-9,11-13,15-16,19H2,1-4H3/b14-10+/t20-,21-,24+,25+,28+/m1/s1
InChI=1S/C31H45NO8/c1-20-19-39-27-18-23(17-26(36-3)29(27)37-4)28(22-11-6-5-7-12-22)30(34)32-15-9-8-13-24(32)31(35)40-21(2)25(33)14-10-16-38-20/h10,14,17-18,20-22,24-25,28,33H,5-9,11-13,15-16,19H2,1-4H3/b14-10+/t20-,21-,24+,25+,28+/m1/s1
SMILES: C[C@@H]1COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](/C=C/CO1)O)C)C4CCCCC4
C[C@@H]1COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](/C=C/CO1)O)C)C4CCCCC4
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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