Bromine in PDB 1rhq: Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor

The structure of Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor, PDB code: 1rhq 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)	20.00 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.300, 96.900, 70.900, 90.00, 128.06, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor (pdb code 1rhq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor, PDB code: 1rhq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl 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 the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br551 b:22.5 occ:1.00 BR1 A:0ZZ551 0.0 22.5 1.0 C5 A:0ZZ551 1.9 22.5 1.0 C4 A:0ZZ551 2.9 22.5 1.0 C6 A:0ZZ551 2.9 22.5 1.0 N B:PHE381B 3.6 10.4 1.0 O B:PHE381B 3.9 10.4 1.0 CA B:SER381A 4.0 7.0 1.0 C3 A:0ZZ551 4.2 22.5 1.0 OG B:SER381A 4.2 17.9 1.0 C1 A:0ZZ551 4.2 22.5 1.0 C B:SER381A 4.3 7.0 1.0 CA B:PHE381B 4.5 10.4 1.0 CB B:SER381A 4.6 17.9 1.0 C B:PHE381B 4.6 10.4 1.0 CB B:PHE381B 4.6 7.3 1.0 CE3 B:TRP340 4.7 11.5 1.0 C2 A:0ZZ551 4.8 22.5 1.0 O B:GLU381 4.9 7.2 1.0 CZ3 B:TRP340 4.9 11.5 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Complex of Caspase-3 with A Bromomethoxyphenyl Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Br551 b:22.5 occ:1.00 BR1 D:0ZZ551 0.0 22.5 1.0 C5 D:0ZZ551 1.9 22.5 1.0 C4 D:0ZZ551 2.9 22.5 1.0 C6 D:0ZZ551 2.9 22.5 1.0 N E:PHE381B 3.6 10.4 1.0 O E:PHE381B 3.9 10.4 1.0 CA E:SER381A 4.0 7.0 1.0 C3 D:0ZZ551 4.2 22.5 1.0 OG E:SER381A 4.2 17.9 1.0 C1 D:0ZZ551 4.2 22.5 1.0 C E:SER381A 4.3 7.0 1.0 CA E:PHE381B 4.5 10.4 1.0 CB E:SER381A 4.6 17.9 1.0 C E:PHE381B 4.6 10.4 1.0 CB E:PHE381B 4.6 7.3 1.0 CE3 E:TRP340 4.7 11.5 1.0 C2 D:0ZZ551 4.8 22.5 1.0 O E:GLU381 4.9 7.2 1.0 CZ3 E:TRP340 4.9 11.5 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