2025-01-11_00000333
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ligand
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9GPP
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/o;
X-ray diffraction 2.10Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INO
InChI=1S/C31H44N4O6/c1-21-14-16-34-20-24(32-33-34)12-9-17-40-31(37)25-13-7-8-15-35(25)30(36)28(22-10-5-4-6-11-22)23-18-26(38-2)29(39-3)27(19-23)41-21/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1
InChI=1S/C31H44N4O6/c1-21-14-16-34-20-24(32-33-34)12-9-17-40-31(37)25-13-7-8-15-35(25)30(36)28(22-10-5-4-6-11-22)23-18-26(38-2)29(39-3)27(19-23)41-21/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1
SMILES: C[C@H]1CCn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5
C[C@H]1CCn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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