Chlorine in PDB 3oof: Crystal Structure of Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid

The structure of Crystal Structure of Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid, PDB code: 3oof was solved by M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.82 / 2.29
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.580, 83.340, 190.420, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 25.5

The structure of Crystal Structure of Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid (pdb code 3oof). 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 Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid, PDB code: 3oof:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid


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 Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:47.6 occ:1.00 CL32 A:OOF1 0.0 47.6 1.0 C27 A:OOF1 1.7 41.2 1.0 C31 A:OOF1 2.7 37.0 1.0 C30 A:OOF1 2.7 39.2 1.0 CZ A:PHE333 3.7 39.9 1.0 CD2 A:LEU455 3.9 58.0 1.0 C20 A:OOF1 3.9 32.2 1.0 C19 A:OOF1 4.0 37.1 1.0 CG A:MET454 4.1 61.9 1.0 CE A:MET454 4.3 63.0 1.0 CD1 A:LEU291 4.3 42.3 1.0 CE1 A:PHE333 4.3 41.9 1.0 CD2 A:LEU291 4.4 45.0 1.0 CZ3 A:TRP458 4.4 47.1 1.0 C12 A:OOF1 4.5 30.2 1.0 CE2 A:PHE333 4.5 41.8 1.0 SD A:MET454 4.7 66.3 1.0 CG A:LEU455 4.9 56.7 1.0 CD1 A:ILE361 5.0 60.8 1.0 CG A:LEU291 5.0 43.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid


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 Human Fxr in Complex with 4-({(2S)-2-[2-(4- Chlorophenyl)-5,6-Difluoro-1H-Benzimidazol-1-Yl]-2- Cyclohexylacetyl}Amino)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:37.3 occ:1.00 CL32 C:OOF2 0.0 37.3 1.0 C27 C:OOF2 1.7 34.4 1.0 C31 C:OOF2 2.7 30.5 1.0 C30 C:OOF2 2.7 34.8 1.0 CE C:MET454 3.8 46.0 1.0 CZ C:PHE333 3.8 30.1 1.0 C20 C:OOF2 4.0 29.1 1.0 C19 C:OOF2 4.0 32.4 1.0 CB C:MET454 4.1 42.9 1.0 CZ3 C:TRP458 4.1 36.3 1.0 CH2 C:TRP473 4.1 38.1 1.0 CE1 C:PHE333 4.2 29.8 1.0 CD2 C:LEU455 4.2 41.5 1.0 CZ3 C:TRP473 4.2 37.5 1.0 CD2 C:LEU291 4.2 39.8 1.0 C12 C:OOF2 4.5 32.8 1.0 CD1 C:LEU291 4.5 35.3 1.0 SD C:MET454 4.7 50.0 1.0 CD1 C:ILE361 4.7 48.4 1.0 C C:MET454 4.8 42.1 1.0 CG C:LEU455 4.8 40.4 1.0 O C:MET454 4.9 42.4 1.0 CE3 C:TRP458 4.9 35.4 1.0 CE2 C:PHE333 4.9 32.7 1.0 CH2 C:TRP458 5.0 36.6 1.0 CG C:MET454 5.0 46.0 1.0 CG C:LEU291 5.0 34.8 1.0

H.G.F.Richter, G.M.Benson, K.H.Bleicher, D.Blum, E.Chaput, N.Clemann, S.Feng, C.Gardes, U.Grether, P.Hartman, B.Kuhn, R.E.Martin, J.M.Plancher, M.G.Rudolph, F.Schuler, S.Taylor. Optimization of A Novel Class of Benzimidazole-Based Farnesoid X Receptor (Fxr) Agonists to Improve Physicochemical and Adme Properties Bioorg.Med.Chem.Lett. V. 21 1134 2011.
ISSN: ISSN 0960-894X
PubMed: 21269824
DOI: 10.1016/J.BMCL.2010.12.123