2025-01-11_00000338
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ligand
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9GPU
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/k;
X-ray diffraction 1.36Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INS
InChI=1S/C32H46N4O6/c1-22-15-18-41-28-20-24(19-27(39-2)30(28)40-3)29(23-11-5-4-6-12-23)31(37)35-16-9-7-14-26(35)32(38)42-17-10-8-13-25-21-36(22)34-33-25/h19-23,26,29H,4-18H2,1-3H3/t22-,26-,29-/m0/s1
InChI=1S/C32H46N4O6/c1-22-15-18-41-28-20-24(19-27(39-2)30(28)40-3)29(23-11-5-4-6-12-23)31(37)35-16-9-7-14-26(35)32(38)42-17-10-8-13-25-21-36(22)34-33-25/h19-23,26,29H,4-18H2,1-3H3/t22-,26-,29-/m0/s1
SMILES: C[C@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCCc4cn1nn4)C5CCCCC5
C[C@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCCc4cn1nn4)C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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