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Structure paper

TitleConformationally constrained nucleoside phosphonic acids - potent inhibitors of human mitochondrial and cytosolic 5'(3')-nucleotidases.
Journal, issue, pagesOrg. Biomol. Chem., Vol. 12, Page 7971-7982, Year 2014
Publish dateJun 12, 2013 (structure data deposition date)
AuthorsSimak, O. / Pachl, P. / Fabry, M. / Budesinsky, M. / Jandusik, T. / Hnizda, A. / Sklenickova, R. / Petrova, M. / Veverka, V. / Rezacova, P. ...Simak, O. / Pachl, P. / Fabry, M. / Budesinsky, M. / Jandusik, T. / Hnizda, A. / Sklenickova, R. / Petrova, M. / Veverka, V. / Rezacova, P. / Brynda, J. / Rosenberg, I.
External linksOrg. Biomol. Chem. / PubMed:25178098
MethodsX-ray diffraction
Resolution1.375 - 1.8 Å
Structure data

PDB-4l6c:
Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor pib-t
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4mwo:
Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor CPB-T
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-4nfl:
Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor NPB-T
Method: X-RAY DIFFRACTION / Resolution: 1.375 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-PO4:
PHOSPHATE ION

ChemComp-0BT:
1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-2E2:
1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

ChemComp-K:
Unknown entry

ChemComp-2JW:
1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / 5'-NUCLEOTIDASE / MITOCHONDRIA / PROTEIN CONFORMATION / SEQUENCE HOMOLOGY / HAD-LIKE / HYDROLASE / DEPHOSPHORYLATION / PHOSPHORYLATION / HYDROLASE-HYDROLASE INHIBITOR complex / mitochondia / nucleotidase

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