Fluorine in PDB 1rhr: Crystal Structure of the Complex of Caspase-3 with A Cinnamic Acid Methyl Ester Inhibitor

The structure of Crystal Structure of the Complex of Caspase-3 with A Cinnamic Acid Methyl Ester Inhibitor, PDB code: 1rhr 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)	40.31 / 3.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.600, 98.200, 44.200, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of the Complex of Caspase-3 with A Cinnamic Acid Methyl Ester Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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

Fluorine binding site 1 out of 1 in the Crystal Structure of the Complex of Caspase-3 with A Cinnamic Acid Methyl Ester Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Complex of Caspase-3 with A Cinnamic Acid Methyl Ester Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:3.6 occ:1.00 F1 A:CNE501 0.0 3.6 1.0 C5 A:CNE501 1.3 3.6 1.0 C4 A:CNE501 2.3 3.6 1.0 C6 A:CNE501 2.4 3.6 1.0 C7 A:CNE501 2.9 3.6 1.0 CE A:MET176 3.2 15.8 1.0 SD A:MET176 3.3 15.8 1.0 C3 A:CNE501 3.6 3.6 1.0 C1 A:CNE501 3.7 3.6 1.0 C2 A:CNE501 4.2 3.6 1.0 S1 A:CNE501 4.3 3.6 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