2025-07-26_00000022
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ligand
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9CR7
Structure of human SETD8 in complex with covalent inhibitor AM2928;
X-ray diffraction 2.05Å
Protein #1
176 residues (82% resolved)
Raw Sequence ...
MSYYHHHHHHDYDIPTTENLYFQGAMGSRKSKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDR
Canonical Sequence ...
MSYYHHHHHHDYDIPTTENLYFQGAMGSRKSKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDR
Non polymer #2
E1J
InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
SMILES: COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3
COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3
Non polymer #3
H81
InChI=1S/C21H28N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h1,13-14H,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
InChI=1S/C21H28N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h1,13-14H,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
SMILES: COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C#C)N3CCCC3
COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C#C)N3CCCC3
Biounit #1
homo-dimer
Download coordinates
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Model
Reference
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