Chlorine in PDB 3oki: Crystal Structure of Human Fxr in Complex with (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide

The structure of Crystal Structure of Human Fxr in Complex with (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide, PDB code: 3oki 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)	31.27 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.215, 84.528, 190.240, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 28

The binding sites of Chlorine atom in the Crystal Structure of Human Fxr in Complex with (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide (pdb code 3oki). 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 (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide, PDB code: 3oki:
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 (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide


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 (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:55.5 occ:1.00 CL18 A:OKI2 0.0 55.5 1.0 C14 A:OKI2 1.7 48.8 1.0 C16 A:OKI2 2.7 42.8 1.0 C17 A:OKI2 2.7 45.6 1.0 CE A:MET454 3.5 61.3 1.0 SD A:MET454 3.9 67.5 1.0 CD2 A:LEU291 3.9 41.5 1.0 C12 A:OKI2 4.0 39.4 1.0 CZ A:PHE333 4.0 43.2 1.0 C13 A:OKI2 4.0 41.7 1.0 CD2 A:LEU455 4.2 50.8 1.0 CG A:MET454 4.2 54.1 1.0 CE1 A:HIS451 4.3 50.0 1.0 CE1 A:PHE333 4.3 45.3 1.0 CZ3 A:TRP458 4.5 51.2 1.0 C9 A:OKI2 4.5 39.9 1.0 ND1 A:HIS451 4.8 50.8 1.0 CG A:LEU455 4.9 51.5 1.0 CD1 A:LEU291 4.9 37.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fxr in Complex with (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide


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 (2S)-2-[2-(4- Chlorophenyl)-1H-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:66.0 occ:1.00 CL18 C:OKI1 0.0 66.0 1.0 C14 C:OKI1 1.7 53.6 1.0 C16 C:OKI1 2.7 51.4 1.0 C17 C:OKI1 2.7 51.1 1.0 SD C:MET454 3.9 82.4 1.0 CG C:MET454 4.0 64.2 1.0 C12 C:OKI1 4.0 46.7 1.0 C13 C:OKI1 4.0 54.5 1.0 CZ C:PHE333 4.0 52.5 1.0 CD2 C:LEU291 4.2 56.8 1.0 CZ3 C:TRP458 4.2 57.2 1.0 NE2 C:HIS451 4.2 64.1 1.0 CD2 C:LEU455 4.4 54.1 1.0 CD1 C:ILE361 4.4 62.8 1.0 CE1 C:PHE333 4.4 53.9 1.0 C9 C:OKI1 4.5 45.1 1.0 CD2 C:HIS451 4.6 65.5 1.0 CE C:MET454 4.7 65.5 1.0 CD1 C:LEU291 4.8 51.3 1.0 CE C:MET369 4.8 59.9 1.0 CE3 C:TRP458 5.0 63.6 1.0

H.G.F.Richter, G.M.Benson, D.Blum, E.Chaput, S.Feng, C.Gardes, U.Grether, P.Hartman, B.Kuhn, R.E.Martin, J.-M.Plancher, M.G.Rudolph, F.Schuler, S.Taylor, K.H.Bleicher. Discovery of Novel and Orally Active Fxr Agonists For the Potential Treatment of Dyslipidemia & Diabetes Bioorg.Med.Chem.Lett. V. 21 191 2010.
ISSN: ISSN 0960-894X
PubMed: 21134747
DOI: 10.1016/J.BMCL.2010.11.039