2025-01-11_00000341
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ligand
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9GPX
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/l;
X-ray diffraction 1.80Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INX
InChI=1S/C32H46N4O6/c1-21-16-25-19-36(34-33-25)22(2)13-15-41-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)35-14-9-8-12-26(35)32(38)42-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22+,26-,29-/m0/s1
InChI=1S/C32H46N4O6/c1-21-16-25-19-36(34-33-25)22(2)13-15-41-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)35-14-9-8-12-26(35)32(38)42-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22+,26-,29-/m0/s1
SMILES: C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OC[C@H](Cc4cn1nn4)C)C5CCCCC5
C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OC[C@H](Cc4cn1nn4)C)C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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