2024-10-19_00000056
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ligand
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8UOK
Crystal structure of human NUAK1-MARK3 (7 mutations) kinase domain chimera bound with small molecule inhibitor #31;
X-ray diffraction 1.85Å
Protein #1
328 residues (97% resolved)
Raw Sequence ...
GAMGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTKGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE
Canonical Sequence ...
GAMGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTKGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE
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
X5N
InChI=1S/C19H19N5O2/c25-18-12-26-16-5-4-14(15-11-21-17-3-1-2-10-23(15)17)22-19(16)24(18)13-6-8-20-9-7-13/h1-5,10-11,13,20H,6-9,12H2
InChI=1S/C19H19N5O2/c25-18-12-26-16-5-4-14(15-11-21-17-3-1-2-10-23(15)17)22-19(16)24(18)13-6-8-20-9-7-13/h1-5,10-11,13,20H,6-9,12H2
SMILES: c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)C5CCNCC5
c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)C5CCNCC5
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
100%