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TitleNew nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 7431-7441, Year 2013
Publish dateJan 13, 2013 (structure data deposition date)
AuthorsCosti, R. / Cuzzucoli Crucitti, G. / Pescatori, L. / Messore, A. / Scipione, L. / Tortorella, S. / Amoroso, A. / Crespan, E. / Campiglia, P. / Maresca, B. ...Costi, R. / Cuzzucoli Crucitti, G. / Pescatori, L. / Messore, A. / Scipione, L. / Tortorella, S. / Amoroso, A. / Crespan, E. / Campiglia, P. / Maresca, B. / Porta, A. / Granata, I. / Novellino, E. / Gouge, J. / Delarue, M. / Maga, G. / Di Santo, R.
External linksJ. Med. Chem. / PubMed:23968551
MethodsX-ray diffraction
Resolution2.4 - 2.9 Å
Structure data

PDB-4iqt:
Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4iqu:
Tdt core in complex with inhibitor (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4iqv:
Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid and ssDNA
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-4iqw:
Tdt core in complex with inhibitor (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid and ssDNA
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-1FO:
6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

ChemComp-1FQ:
(2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / terminal transferase / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE/TRANSFERASE INHIBITOR/DNA / TRANSFERASE-TRANSFERASE INHIBITOR-DNA complex

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