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Structure paper

TitleMolecular basis of human ATM kinase inhibition.
Journal, issue, pagesNat Struct Mol Biol, Vol. 28, Issue 10, Page 789-798, Year 2021
Publish dateSep 23, 2021
AuthorsK Stakyte / M Rotheneder / K Lammens / J D Bartho / U Grädler / T Fuchß / U Pehl / A Alt / E van de Logt / K P Hopfner /
PubMed AbstractHuman checkpoint kinase ataxia telangiectasia-mutated (ATM) plays a key role in initiation of the DNA damage response following DNA double-strand breaks. ATM inhibition is a promising approach in ...Human checkpoint kinase ataxia telangiectasia-mutated (ATM) plays a key role in initiation of the DNA damage response following DNA double-strand breaks. ATM inhibition is a promising approach in cancer therapy, but, so far, detailed insights into the binding modes of known ATM inhibitors have been hampered due to the lack of high-resolution ATM structures. Using cryo-EM, we have determined the structure of human ATM to an overall resolution sufficient to build a near-complete atomic model and identify two hitherto unknown zinc-binding motifs. We determined the structure of the kinase domain bound to ATPγS and to the ATM inhibitors KU-55933 and M4076 at 2.8 Å, 2.8 Å and 3.0 Å resolution, respectively. The mode of action and selectivity of the ATM inhibitors can be explained by structural comparison and provide a framework for structure-based drug design.
External linksNat Struct Mol Biol / PubMed:34556870
MethodsEM (single particle)
Resolution2.78 - 3.34 Å
Structure data

EMDB-12343:
human ATM kinase with bound inhibitor KU-55933
Method: EM (single particle) / Resolution: 2.78 Å

EMDB-12345:
human ATM Pincer domain
Method: EM (single particle) / Resolution: 3.34 Å

EMDB-12346:
Human ATM Kinase Pincer-Spiral domains
Method: EM (single particle) / Resolution: 3.06 Å

EMDB-12347:
Human ATM Spiral domain
Method: EM (single particle) / Resolution: 3.1 Å

12350

7ni4

EMDB-12350, PDB-7ni4:
Human ATM kinase domain with bound M4076 inhibitor
Method: EM (single particle) / Resolution: 3.0 Å

12351

7ni5

EMDB-12351: Human ATM kinase with bound inhibitor KU-55933 (composite structure)
PDB-7ni5: Human ATM kinase with bound inhibitor KU-55933
Method: EM (single particle) / Resolution: 2.78 Å

12352

7ni6

EMDB-12352, PDB-7ni6:
Human ATM kinase with bound ATPyS
Method: EM (single particle) / Resolution: 2.8 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-UGK:
8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-yl)-7-methoxy-3-methyl-imidazo[4,5-c]quinolin-2-one

ChemComp-UF8:
2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one

ChemComp-AGS:
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-gamma-S, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Kinase / inhibitor / DNA damage response / cancer research

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