2025-01-11_00000340
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ligand
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9GPW
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/j;
X-ray diffraction 1.74Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INW
InChI=1S/C31H44N4O6/c1-21-16-24-19-34(33-32-24)13-9-15-40-27-18-23(17-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)35-14-8-7-12-25(35)31(37)41-20-21/h17-19,21-22,25,28H,4-16,20H2,1-3H3/t21-,25-,28-/m0/s1
InChI=1S/C31H44N4O6/c1-21-16-24-19-34(33-32-24)13-9-15-40-27-18-23(17-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)35-14-8-7-12-25(35)31(37)41-20-21/h17-19,21-22,25,28H,4-16,20H2,1-3H3/t21-,25-,28-/m0/s1
SMILES: C[C@H]1Cc2cn(nn2)CCCOc3cc(cc(c3OC)OC)[C@@H](C(=O)N4CCCC[C@H]4C(=O)OC1)C5CCCCC5
C[C@H]1Cc2cn(nn2)CCCOc3cc(cc(c3OC)OC)[C@@H](C(=O)N4CCCC[C@H]4C(=O)OC1)C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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