2026-01-17_00000150
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ligand
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9INQ
Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor;
X-ray diffraction 2.17Å
Protein #1
121 residues (93% resolved)
Raw Sequence ...
GPGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
Canonical Sequence ...
GPGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
Non polymer #2
A1D9W
InChI=1S/C8H9ClN4O4S/c9-8-10-3-6(13(14)15)7(12-8)11-5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,10,11,12)/t5-/m1/s1
InChI=1S/C8H9ClN4O4S/c9-8-10-3-6(13(14)15)7(12-8)11-5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,10,11,12)/t5-/m1/s1
SMILES: c1c(c(nc(n1)Cl)N[C@@H]2CCS(=O)(=O)C2)[N+](=O)[O-]
c1c(c(nc(n1)Cl)N[C@@H]2CCS(=O)(=O)C2)[N+](=O)[O-]
Non polymer #3
CIT
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
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