2025-01-11_00000345
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ligand
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9GQ3
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,4)-(E);
X-ray diffraction 2.30Å
Protein #1
128 residues (100% resolved)
Raw Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Canonical Sequence ...
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
Non polymer #2
A1IN1
InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1
InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1
SMILES: COc1cc2cc(c1OCCCOC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
COc1cc2cc(c1OCCCOC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%