2025-01-11_00000332
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ligand
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9GPO
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/n;
X-ray diffraction 1.68Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INU
InChI=1S/C31H44N4O6/c1-21-18-34-19-24(32-33-34)12-9-15-40-31(37)25-13-7-8-14-35(25)30(36)28(22-10-5-4-6-11-22)23-16-26(38-2)29(39-3)27(17-23)41-20-21/h16-17,19,21-22,25,28H,4-15,18,20H2,1-3H3/t21-,25+,28+/m1/s1
InChI=1S/C31H44N4O6/c1-21-18-34-19-24(32-33-34)12-9-15-40-31(37)25-13-7-8-14-35(25)30(36)28(22-10-5-4-6-11-22)23-16-26(38-2)29(39-3)27(17-23)41-20-21/h16-17,19,21-22,25,28H,4-15,18,20H2,1-3H3/t21-,25+,28+/m1/s1
SMILES: C[C@@H]1Cn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
C[C@@H]1Cn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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