2024-10-19_00000054
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ligand
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8UOH
Crystal structure of human NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor #10;
X-ray diffraction 2.15Å
Protein #1
328 residues (100% resolved)
Raw Sequence ...
GAMGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE
Canonical Sequence ...
GAMGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE
Non polymer #2
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #3
NI
InChI=1S/Ni/q+2
InChI=1S/Ni/q+2
SMILES: [Ni+2]
[Ni+2]
Non polymer #4
X4W
InChI=1S/C22H18N4O2/c1-15(16-7-3-2-4-8-16)26-21(27)14-28-19-11-10-17(24-22(19)26)18-13-23-20-9-5-6-12-25(18)20/h2-13,15H,14H2,1H3/t15-/m1/s1
InChI=1S/C22H18N4O2/c1-15(16-7-3-2-4-8-16)26-21(27)14-28-19-11-10-17(24-22(19)26)18-13-23-20-9-5-6-12-25(18)20/h2-13,15H,14H2,1H3/t15-/m1/s1
SMILES: C[C@H](c1ccccc1)N2c3c(ccc(n3)c4cnc5n4cccc5)OCC2=O
C[C@H](c1ccccc1)N2c3c(ccc(n3)c4cnc5n4cccc5)OCC2=O
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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