2025-01-11_00000339
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ligand
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9GPV
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/l;
X-ray diffraction 1.70Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INT
InChI=1S/C31H44N4O6/c1-21-14-17-40-27-19-23(18-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)34-15-8-7-13-25(34)31(37)41-16-9-12-24-20-35(21)33-32-24/h18-22,25,28H,4-17H2,1-3H3/t21-,25+,28+/m1/s1
InChI=1S/C31H44N4O6/c1-21-14-17-40-27-19-23(18-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)34-15-8-7-13-25(34)31(37)41-16-9-12-24-20-35(21)33-32-24/h18-22,25,28H,4-17H2,1-3H3/t21-,25+,28+/m1/s1
SMILES: C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCc4cn1nn4)C5CCCCC5
C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCc4cn1nn4)C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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