Brand  (β version)

PDB ID: 6F20

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Ligands
Code Name Style Show Link
C9E Ethyl 1h-pyrrolo[2,3-B]pyridine-4-carboxylate PoSSuM
SO4 Sulfate ion PoSSuM
ACT Acetate ion PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 6F20   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative)
Release Data : 2018-03-07
Compound :
mol_id molecule chains synonym
1 7,8-dihydro-8-oxoguanine triphosphatase A,B 2-hydroxy-dATP diphosphatase,8-oxo-dGTPase,Nucleoside diphosphate-linked moiety X motif 1,Nudix motif 1
ec: 3.6.1.55,3.6.1.56
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
variant: ISOFORM P18
gene: NUDT1, MTH1
expression_system_strain: ROSETTA PHAGE RESISTANT
expression_system_vector_type: PLASMID
expression_system_plasmid: PET-28A
Authors : Viklund, J., Talagas, A., Tresaugues, L., Andersson, M., Ericsson, U., Forsblom, R., Ginman, T., Hallberg, K., Lindstrom, J., Persson, L., Silvander, C., Rahm, F.
Keywords : NUDIX, NUCLEOTIDE HYDROLASE, INHIBITOR, ONCOLOGY, HYDROLASE
Exp. method : X-RAY DIFFRACTION ( 2.00 Å )
Citation :

Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.

Rahm, F.,Viklund, J.,Tresaugues, L.  et al.
(2018)  J. Med. Chem.  61 : 2533 - 2551

PubMed: 29485874
DOI: 10.1021/acs.jmedchem.7b01884

Reaction

Chain : A, B
UniProt : P36639 (8ODP_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
2-oxo-dATP + H2O = 2-oxo-dAMP + diphosphate + H(+) 3.6.1.56 PubMed:10373420, PubMed:10608900, PubMed:11139615, PubMed:11756418, PubMed:12857738, PubMed:16607562, PubMed:21787772, PubMed:22556419, PubMed:24695224, PubMed:24695225, PubMed:26999531, PubMed:28035004, PubMed:30304478, PubMed:7782328, PubMed:8226881
left-to-right PubMed:10373420
2-oxo-ATP + H2O = 2-oxo-AMP + diphosphate + H(+) - PubMed:11139615
left-to-right
8-oxo-dGTP + H2O = 8-oxo-dGMP + diphosphate + H(+) - PubMed:10373420, PubMed:10608900, PubMed:11139615, PubMed:11756418, PubMed:12857738, PubMed:16607562, PubMed:21787772, PubMed:22556419, PubMed:24695224, PubMed:24695225, PubMed:26999531, PubMed:28035004, PubMed:30304478, PubMed:7782328, PubMed:8226881
left-to-right PubMed:10373420
8-oxo-dATP + H2O = 8-oxo-dAMP + diphosphate + H(+) - PubMed:11139615
left-to-right
O(6)-methyl-dGTP + H2O = O(6)-methyl-dGMP + diphosphate + H(+) - PubMed:30304478
left-to-right
N(6)-methyl-dATP + H2O = N(6)-methyl-dAMP + diphosphate + H(+) - PubMed:32144205
left-to-right
N(6)-methyl-ATP + H2O = N(6)-methyl-AMP + diphosphate + H(+) - PubMed:32144205
left-to-right
Cofactor: Evidence: Note:
Mg(2+) ECO:0000250 | UniProtKB:Q7ZWC3
ECO:0000305 | PubMed:15133035
Binds 2 Mg(2+) ion per subunit.