2024-06-01_00000080|ligand|8P5I

Kinase domain of mutant human ULK1 in complex with compound XMD-17-51; X-ray diffraction 1.83Å

Protein #1 284 residues (96% resolved)

Raw Sequence ...

SMEPGRGGTETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPNSIRVKIADFGFARYLQSNMMAA(TPO)LCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDASPS

Canonical Sequence ...

SMEPGRGGTETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDASPS

Non polymer #2 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #3 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #4 WYX

InChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)

SMILES: CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4cnn(c4)C5CCNCC5)C

CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4cnn(c4)C5CCNCC5)C

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference