2025-01-11_00000356
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ligand
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9GQE
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-H2;
X-ray diffraction 2.50Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1IOB
InChI=1S/C30H45NO7/c1-34-25-20-23-21-26(28(25)35-2)37-19-11-17-36-16-9-4-10-18-38-30(33)24-14-7-8-15-31(24)29(32)27(23)22-12-5-3-6-13-22/h20-22,24,27H,3-19H2,1-2H3/t24-,27-/m0/s1
InChI=1S/C30H45NO7/c1-34-25-20-23-21-26(28(25)35-2)37-19-11-17-36-16-9-4-10-18-38-30(33)24-14-7-8-15-31(24)29(32)27(23)22-12-5-3-6-13-22/h20-22,24,27H,3-19H2,1-2H3/t24-,27-/m0/s1
SMILES: COc1cc2cc(c1OC)OCCCOCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
COc1cc2cc(c1OC)OCCCOCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%