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NDB ID: NA2914    PDB ID: 4OQB 


Title:

STRUCTURE OF HUMAN PARP-1 BOUND TO A DNA DOUBLE STRAND BREAK IN COMPLEX WITH (2Z)-2-{4-[2-(MORPHOLIN-4-YL)ETHOXY]BENZYLIDENE}-3-OXO-2,3-DIHYDRO-1-BENZOFURAN-7-CARBOXAMIDE

Molecular Description:

Poly [ADP-ribose] polymerase 1

Deposited:

2014-02-07

Released:

2014-07-02

Structural Keywords:

B DOUBLE HELIX

Nucleic Acid Sequence:

Click to show/hide 1 nucleic acid sequences

Protein Sequence:

Click to show/hide 2 protein sequences

Primary Citation:

Patel, M.R., Bhatt, A., Steffen, J.D., Chergui, A., Murai, J., Pommier, Y., Pascal, J.M., Trombetta, L.D., Fronczek, F.R., Talele, T.T.
Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors. 
J.Med.Chem., 57, pp. 5579 - 5601, 2014.

Experimental Information:

X-RAY DIFFRACTION

Space Group:

P 21 21 21

Cell Constants:

a = 65.1   b = 113.08   c = 296.23 (Ångstroms)

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

Refinement:

The structure was refined using the REFMAC program. The R value is 0.32306 for 30120 reflections in the resolution range 20.0 to 3.362 Ångstroms with Fobs >  0.0 sigma(Fobs) and with I >  0.0 sigma(I)