Chlorine in PDB 6itm: Crystal Structure of Fxr in Complex with Agonist XJ034

All present enzymatic activity of Crystal Structure of Fxr in Complex with Agonist XJ034:
2.3.1.48;

The structure of Crystal Structure of Fxr in Complex with Agonist XJ034, PDB code: 6itm was solved by H.Zhang, Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.28 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	101.484, 130.192, 37.654, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of Fxr in Complex with Agonist XJ034 (pdb code 6itm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Fxr in Complex with Agonist XJ034, PDB code: 6itm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Fxr in Complex with Agonist XJ034


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Fxr in Complex with Agonist XJ034 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:89.0 occ:1.00 CL A:AWL501 0.0 89.0 1.0 C13 A:AWL501 1.8 72.0 1.0 C12 A:AWL501 2.7 66.8 1.0 C14 A:AWL501 2.7 60.2 1.0 CB A:HIS308 3.0 17.0 1.0 CG A:HIS308 3.5 29.1 1.0 O A:MET304 3.6 25.3 1.0 CG A:MET342 3.9 33.6 1.0 C11 A:AWL501 4.0 70.4 1.0 C9 A:AWL501 4.0 54.7 1.0 C A:MET304 4.1 28.7 1.0 ND1 A:HIS308 4.1 28.5 1.0 CA A:ALA305 4.1 20.5 1.0 CD2 A:HIS308 4.2 32.3 1.0 N A:ALA305 4.3 16.3 1.0 CA A:HIS308 4.4 19.5 1.0 O A:MET342 4.4 24.4 1.0 C10 A:AWL501 4.5 64.0 1.0 CG A:ARG345 4.6 34.9 1.0 CA A:MET342 4.8 15.8 1.0 CB A:MET304 4.8 23.1 1.0 N A:HIS308 4.8 15.7 1.0 CB A:MET342 4.8 26.3 1.0 CB A:ARG345 4.9 16.6 1.0 O A:ALA305 4.9 24.6 1.0 CE1 A:HIS308 4.9 29.2 1.0 N A:SER346 4.9 17.7 1.0 C A:ALA305 5.0 19.4 1.0 CB A:SER346 5.0 15.2 1.0 C A:MET342 5.0 15.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fxr in Complex with Agonist XJ034


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Fxr in Complex with Agonist XJ034 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:72.5 occ:1.00 CL C:AWL501 0.0 72.5 1.0 C13 C:AWL501 1.8 47.1 1.0 C14 C:AWL501 2.7 44.4 1.0 C12 C:AWL501 2.8 40.9 1.0 CB C:HIS308 3.3 14.5 1.0 O C:MET304 3.4 31.1 1.0 C C:MET304 3.8 20.6 1.0 CG C:HIS308 3.9 25.9 1.0 CG C:MET342 4.0 26.3 1.0 CA C:ALA305 4.0 18.6 1.0 C9 C:AWL501 4.0 51.1 1.0 C11 C:AWL501 4.1 37.9 1.0 N C:ALA305 4.1 15.3 1.0 CB C:MET304 4.3 19.8 1.0 ND1 C:HIS308 4.5 34.6 1.0 C10 C:AWL501 4.6 51.6 1.0 O C:MET342 4.6 33.1 1.0 CD2 C:HIS308 4.6 27.5 1.0 CA C:HIS308 4.6 18.8 1.0 CA C:MET304 4.6 16.3 1.0 CB C:SER346 4.8 20.1 1.0 N C:HIS308 4.9 26.3 1.0 CD1 C:ILE349 4.9 36.8 1.0 C C:ALA305 4.9 19.8 1.0 SD C:MET342 5.0 40.7 1.0 O C:ALA305 5.0 22.4 1.0

H.Zhang, Z.Wang. Pose Filter Ensemble For Docking Screens Facilitates the Discovery of A Novel, Orally Active, Nonsteroidal Farnesoid X Receptor Agonist For the Treatment of Nafld To Be Published.