Chlorine in PDB 3okh: Crystal Structure of Human Fxr in Complex with 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic Acid

The structure of Crystal Structure of Human Fxr in Complex with 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic Acid, PDB code: 3okh 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)	34.38 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	35.730, 153.680, 115.320, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 27.3

The binding sites of Chlorine atom in the Crystal Structure of Human Fxr in Complex with 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic Acid (pdb code 3okh). 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 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic Acid, PDB code: 3okh:
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 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic 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 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:60.5 occ:1.00 CL35 A:OKH1 0.0 60.5 1.0 C22 A:OKH1 1.7 53.9 1.0 C21 A:OKH1 2.7 52.0 1.0 C23 A:OKH1 2.7 48.4 1.0 O A:HIS348 3.3 58.3 1.0 CB A:HIS348 3.6 51.5 1.0 CD2 A:LEU278 3.8 64.2 1.0 CG2 A:ILE277 3.8 56.4 1.0 CD2 A:LEU351 3.8 55.5 1.0 C A:HIS348 3.9 56.6 1.0 CD2 A:HIS348 3.9 55.5 1.0 CA A:HIS348 4.0 52.0 1.0 C20 A:OKH1 4.0 50.9 1.0 C24 A:OKH1 4.0 47.0 1.0 CG A:HIS348 4.2 54.3 1.0 CD1 A:LEU344 4.3 60.8 1.0 CG A:LEU278 4.5 63.0 1.0 C10 A:OKH1 4.6 49.1 1.0 CG A:LEU351 4.6 55.9 1.0 CB A:LEU351 4.7 51.3 1.0 CB A:LEU352 4.8 47.3 1.0 N A:LEU352 4.9 48.8 1.0 CB A:ILE277 5.0 57.7 1.0 N A:SER349 5.0 51.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fxr in Complex with 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic 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 2-(4-Chlorophenyl)-1- [(1S)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1H-Benzimidazole- 6-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:70.1 occ:1.00 CL35 A:OKH2 0.0 70.1 1.0 C22 A:OKH2 1.7 62.8 1.0 C23 A:OKH2 2.6 61.9 1.0 C21 A:OKH2 2.7 57.0 1.0 CZ A:PHE333 3.7 54.4 1.0 CH2 A:TRP458 3.7 68.5 1.0 CD1 A:ILE361 3.7 83.1 1.0 CE1 A:PHE333 3.8 57.7 1.0 C24 A:OKH2 3.9 60.5 1.0 C20 A:OKH2 4.0 58.2 1.0 SD A:MET454 4.1 81.4 1.0 CD2 A:HIS451 4.3 73.5 1.0 CD1 A:LEU291 4.4 51.2 1.0 CD2 A:LEU291 4.4 53.3 1.0 C10 A:OKH2 4.5 58.4 1.0 CZ2 A:TRP458 4.5 68.3 1.0 CZ3 A:TRP458 4.6 67.6 1.0 CE A:MET332 4.7 63.0 1.0 CE2 A:PHE333 4.8 56.2 1.0 NE2 A:HIS451 4.9 73.0 1.0 CE A:MET454 5.0 78.0 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