2025-01-11_00000330
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ligand
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9GPM
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/i;
X-ray diffraction 1.55Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INM
InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-16-14-32-19-22(30-31-32)11-8-15-39-29(35)23-12-6-7-13-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1
InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-16-14-32-19-22(30-31-32)11-8-15-39-29(35)23-12-6-7-13-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1
SMILES: COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC
COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%