NDB ID: NA2202    PDB ID: 4IQW 

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Title:

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

Molecular Description:

DNA nucleotidylexotransferase (E.C.2.7.7.31)/DNA complex

Deposited:

2013-01-13

Released:

2013-09-04

Structural Keywords:

SINGLE STRAND

Nucleic Acid Sequence:

Click to show/hide 1 nucleic acid sequences

Protein Sequence:

Click to show/hide 1 protein sequences

Primary Citation:

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.
New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target. 
J.Med.Chem., 56, pp. 7431 - 7441, 2013.

Experimental Information:

X-RAY DIFFRACTION

Space Group:

P 21 21 21

Cell Constants:

a = 46.65   b = 84.67   c = 114.73 (Ångstroms)

α = 90.0   β = 90.0   γ = 90.0 (degrees)

Refinement:

The structure was refined using the BUSTER program. The R value is 0.1901 for 14428 reflections in the resolution range 47.49 to 2.6 Ångstroms with Fobs >  0.0 sigma(Fobs) and with I >  0.0 sigma(I)

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Biological Assembly coordinates (pdb format) 1

Structure Factors (cif format)

Coordinates (pdb format, Unix compressed(.gz))

Coordinates (cif format, Unix compressed(.gz))

NMR Restraints (cif format, Unix compressed(.gz))

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