2026-01-24_00000346
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ligand
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9YDM
Targeting PTPN22 at non-orthosteric binding sites - a fragment approach;
X-ray diffraction 1.99Å
Protein #1
321 residues (93% resolved)
Raw Sequence ...
HHHHHHGENLYFQGSMDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSGGNS
Canonical Sequence ...
HHHHHHGENLYFQGSMDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSGGNS
Non polymer #2
A1CU3
InChI=1S/C13H15N3O/c1-10-9-12(16-15-10)14-13(17)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
InChI=1S/C13H15N3O/c1-10-9-12(16-15-10)14-13(17)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
SMILES: Cc1cc([nH]n1)NC(=O)CCc2ccccc2
Cc1cc([nH]n1)NC(=O)CCc2ccccc2
Non polymer #3
EOH
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
SMILES: CCO
CCO
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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