2025-05-10_00000282
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ligand
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9INP
Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor;
X-ray diffraction 2.57Å
Protein #1
121 residues (95% resolved)
Raw Sequence ...
GPGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
Canonical Sequence ...
GPGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
Non polymer #2
A1D9X
InChI=1S/C13H19ClN4O4S/c1-13(2,3)8-17(9-4-5-23(21,22)7-9)11-10(18(19)20)6-15-12(14)16-11/h6,9H,4-5,7-8H2,1-3H3/t9-/m1/s1
InChI=1S/C13H19ClN4O4S/c1-13(2,3)8-17(9-4-5-23(21,22)7-9)11-10(18(19)20)6-15-12(14)16-11/h6,9H,4-5,7-8H2,1-3H3/t9-/m1/s1
SMILES: CC(C)(C)CN(c1c(cnc(n1)Cl)[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2
CC(C)(C)CN(c1c(cnc(n1)Cl)[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2
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
Reference
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