2025-01-11_00000328
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ligand
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9GPK
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/j;
X-ray diffraction 1.75Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1INK
InChI=1S/C30H42N4O6/c1-37-25-18-22-19-26(28(25)38-2)39-17-9-14-33-20-23(31-32-33)12-8-16-40-30(36)24-13-6-7-15-34(24)29(35)27(22)21-10-4-3-5-11-21/h18-21,24,27H,3-17H2,1-2H3/t24-,27-/m0/s1
InChI=1S/C30H42N4O6/c1-37-25-18-22-19-26(28(25)38-2)39-17-9-14-33-20-23(31-32-33)12-8-16-40-30(36)24-13-6-7-15-34(24)29(35)27(22)21-10-4-3-5-11-21/h18-21,24,27H,3-17H2,1-2H3/t24-,27-/m0/s1
SMILES: COc1cc2cc(c1OC)OCCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5
COc1cc2cc(c1OC)OCCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%