Chlorine in PDB 5u6x: Cox-1:P6 Complex Structure

All present enzymatic activity of Cox-1:P6 Complex Structure:
1.14.99.1;

The structure of Cox-1:P6 Complex Structure, PDB code: 5u6x was solved by G.Cingolani, A.Panella, M.G.Perrone, P.Vitale, W.L.Smith, A.Scilimati, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.99 / 2.93
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.463, 181.463, 103.500, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 23.4

The structure of Cox-1:P6 Complex Structure also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Cox-1:P6 Complex Structure (pdb code 5u6x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cox-1:P6 Complex Structure, PDB code: 5u6x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cox-1:P6 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cox-1:P6 Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:0.5 occ:1.00 CL A:P6A702 0.0 0.5 1.0 C16 A:P6A702 1.8 0.6 1.0 NE A:ARG120 2.7 60.2 1.0 O17 A:P6A702 2.8 0.4 1.0 C15 A:P6A702 2.9 0.9 1.0 NH2 A:ARG120 3.2 40.6 1.0 CZ A:ARG120 3.3 51.9 1.0 CG1 A:VAL116 3.5 41.5 1.0 CG A:ARG120 3.7 47.8 1.0 C2' A:BOG703 3.7 84.0 1.0 CD A:ARG120 3.7 54.1 1.0 C1' A:BOG703 3.9 81.1 1.0 C13 A:P6A702 4.0 0.2 1.0 C14 A:P6A702 4.0 0.5 1.0 CG2 A:VAL116 4.3 41.1 1.0 CB A:VAL116 4.4 47.9 1.0 OH A:TYR355 4.6 49.0 1.0 CB A:ALA527 4.6 61.8 1.0 NH1 A:ARG120 4.6 41.0 1.0 CE2 A:TYR355 4.7 44.3 1.0 CD1 A:LEU531 4.8 49.5 1.0 O1 A:BOG703 4.8 81.3 1.0 CA A:VAL116 4.9 48.9 1.0 O2 A:BOG703 4.9 89.1 1.0 O A:VAL116 5.0 48.5 1.0

Chlorine binding site 2 out of 2 in the Cox-1:P6 Complex Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cox-1:P6 Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:0.1 occ:1.00 CL B:P6A702 0.0 0.1 1.0 C16 B:P6A702 1.8 0.8 1.0 NE B:ARG120 2.6 52.4 1.0 O17 B:P6A702 2.8 0.1 1.0 C15 B:P6A702 2.9 0.4 1.0 NH2 B:ARG120 3.1 48.1 1.0 CZ B:ARG120 3.3 55.0 1.0 CG1 B:VAL116 3.5 46.9 1.0 CG B:ARG120 3.7 52.1 1.0 CD B:ARG120 3.7 53.0 1.0 C2' B:BOG704 3.8 69.4 1.0 O1 B:BOG704 3.9 60.1 1.0 C13 B:P6A702 4.0 0.1 1.0 C14 B:P6A702 4.0 0.5 1.0 CG2 B:VAL116 4.1 46.7 1.0 CB B:VAL116 4.3 46.7 1.0 C1' B:BOG704 4.4 65.9 1.0 C3' B:BOG704 4.5 69.1 1.0 NH1 B:ARG120 4.6 47.9 1.0 OH B:TYR355 4.6 43.7 1.0 CA B:VAL116 4.7 48.3 1.0 CE2 B:TYR355 4.7 42.4 1.0 CB B:ALA527 4.9 52.4 1.0 O B:VAL116 4.9 52.9 1.0

G.Cingolani, A.Panella, M.G.Perrone, P.Vitale, G.Di Mauro, C.G.Fortuna, R.S.Armen, S.Ferorelli, W.L.Smith, A.Scilimati. Structural Basis For Selective Inhibition of Cyclooxygenase-1 (Cox-1) By Diarylisoxazoles Mofezolac and 3-(5-Chlorofuran-2-Yl)-5-Methyl-4-Phenylisoxazole (P6). Eur J Med Chem V. 138 661 2017.
ISSN: ISSN 1768-3254
PubMed: 28710965
DOI: 10.1016/J.EJMECH.2017.06.045