2026-01-24_00000350
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ligand
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9YG0
Targeting PTPN22 at non-orthosteric binding sites - a fragment approach;
X-ray diffraction 1.76Å
Protein #1
322 residues (94% resolved)
Raw Sequence ...
MHHHHHHGENLYFQGSMDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSGGNS
Canonical Sequence ...
MHHHHHHGENLYFQGSMDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSGGNS
Non polymer #2
A1CWM
InChI=1S/C17H18N2O/c18-15-12-19(16-9-5-4-8-14(15)16)17(20)11-10-13-6-2-1-3-7-13/h1-9,15H,10-12,18H2/t15-/m1/s1
InChI=1S/C17H18N2O/c18-15-12-19(16-9-5-4-8-14(15)16)17(20)11-10-13-6-2-1-3-7-13/h1-9,15H,10-12,18H2/t15-/m1/s1
SMILES: c1ccc(cc1)CCC(=O)N2C[C@H](c3c2cccc3)N
c1ccc(cc1)CCC(=O)N2C[C@H](c3c2cccc3)N
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
Non polymer #4
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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