Bromine in PDB 8adf: X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39

The structure of X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39, PDB code: 8adf was solved by D.Capelli, R.Montanari, G.Pochetti, F.Meneghetti, S.Villa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.11 / 2.13
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.878, 59.954, 117.37, 90, 103.29, 90
R / Rfree (%)	21.7 / 25.7

The binding sites of Bromine atom in the X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39 (pdb code 8adf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39, PDB code: 8adf:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:134.9 occ:1.00 BRAG A:LRA501 0.0 134.9 1.0 CAC A:LRA501 1.8 93.1 1.0 CAB A:LRA501 2.8 89.7 1.0 CAD A:LRA501 2.8 89.5 1.0 CAA A:LRA501 4.1 87.8 1.0 CAE A:LRA501 4.1 87.8 1.0 O A:HOH704 4.1 84.5 1.0 O A:GLY284 4.4 79.9 1.0 C A:GLY284 4.5 80.9 1.0 CD A:ARG288 4.5 95.8 1.0 CAF A:LRA501 4.6 87.2 1.0 CA A:GLY284 4.7 77.5 1.0 CB A:ILE341 4.8 59.2 1.0 N A:SER342 5.0 57.5 1.0 CD1 A:ILE341 5.0 59.1 1.0

Bromine binding site 2 out of 2 in the X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure of Ppar Gamma Ligand Binding Domain in Complex with CZ39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:88.7 occ:1.00 BRAG B:LRA501 0.0 88.7 1.0 CAC B:LRA501 1.9 69.0 1.0 CAB B:LRA501 2.8 69.1 1.0 CAD B:LRA501 2.9 71.3 1.0 SD B:MET364 3.4 81.8 1.0 CG B:MET364 3.5 70.4 1.0 CAA B:LRA501 4.2 62.0 1.0 CAE B:LRA501 4.2 67.2 1.0 CD1 B:LEU353 4.3 57.9 1.0 CG1 B:VAL339 4.4 53.1 1.0 CE B:MET364 4.5 77.0 1.0 CAF B:LRA501 4.7 66.3 1.0 SG B:CYS285 4.7 83.8 1.0 CD2 B:LEU353 4.8 60.6 1.0 CB B:MET364 4.9 67.6 1.0

D.Capelli, G.Cazzaniga, M.Mori, A.Laghezza, F.Loiodice, M.Quaglia, E.Negro, F.Meneghetti, S.Villa, R.Montanari. Biological Screening and Crystallographic Studies of Hydroxy Gamma-Lactone Derivatives to Investigate Ppar Gamma Phosphorylation Inhibition Biomolecules V. 13 2023.
ISSN: ESSN 2218-273X
DOI: 10.3390/BIOM13040694