Bromine in PDB 1re1: Crystal Structure of Caspase-3 with A Nicotinic Acid Aldehyde Inhibitor

The structure of Crystal Structure of Caspase-3 with A Nicotinic Acid Aldehyde Inhibitor, PDB code: 1re1 was solved by J.W.Becker, J.Rotonda, S.M.Soisson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.89 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	69.780, 83.760, 95.910, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Crystal Structure of Caspase-3 with A Nicotinic Acid Aldehyde Inhibitor (pdb code 1re1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Caspase-3 with A Nicotinic Acid Aldehyde Inhibitor, PDB code: 1re1:

Bromine binding site 1 out of 1 in the Crystal Structure of Caspase-3 with A Nicotinic Acid Aldehyde Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Caspase-3 with A Nicotinic Acid Aldehyde Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:41.9 occ:1.00 BR1 A:NA3501 0.0 41.9 1.0 C8 A:NA3501 1.9 38.4 1.0 C7 A:NA3501 2.8 35.9 1.0 C9 A:NA3501 2.9 35.5 1.0 OH B:TYR338 3.7 21.0 1.0 C6 A:NA3501 4.1 32.8 1.0 N2 A:NA3501 4.1 32.0 1.0 C10 A:NA3501 4.6 33.9 1.0 CZ3 B:TRP340 4.8 7.8 1.0

J.W.Becker, J.Rotonda, S.M.Soisson, R.Aspiotis, C.Bayly, S.Francoeur, M.Gallant, M.Garcia-Calvo, A.Giroux, E.Grimm, Y.Han, D.Mckay, D.W.Nicholson, E.Peterson, J.Renaud, S.Roy, N.Thornberry, R.Zamboni. Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis J.Med.Chem. V. 47 2466 2004.
ISSN: ISSN 0022-2623
PubMed: 15115390
DOI: 10.1021/JM0305523