Chlorine in PDB 3fxv: Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist

The structure of Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist, PDB code: 3fxv was solved by S.Feng, M.Yang, Y.He, L.Chen, Z.Zhang, Z.Wang, D.Hong, H.Richter, G.M.Benson, K.Bleicher, U.Grether, R.Martin, J.-M.Plancher, B.Kuhn, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.61 / 2.26
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	94.796, 94.796, 48.274, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 24.2

The binding sites of Chlorine atom in the Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist (pdb code 3fxv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist, PDB code: 3fxv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:50.0 occ:1.00 CL32 A:6431 0.0 50.0 1.0 C22 A:6431 1.7 49.8 1.0 C21 A:6431 2.7 48.8 1.0 C23 A:6431 2.7 47.4 1.0 C27 A:6431 3.0 49.4 1.0 O20 A:6431 3.5 41.9 1.0 N31 A:6431 3.5 52.2 1.0 C28 A:6431 3.7 47.0 1.0 CG2 A:ILE356 3.7 41.6 1.0 CE A:MET369 3.7 44.3 1.0 CD1 A:LEU291 3.8 44.8 1.0 SD A:MET369 3.8 49.0 1.0 N24 A:6431 3.9 46.8 1.0 C26 A:6431 4.0 49.3 1.0 CG1 A:ILE356 4.2 44.2 1.0 C36 A:6431 4.2 42.8 1.0 O30 A:6431 4.3 51.8 1.0 CD1 A:ILE356 4.3 35.1 1.0 C18 A:6431 4.3 42.0 1.0 C19 A:6431 4.4 41.7 1.0 C29 A:6431 4.4 49.3 1.0 C25 A:6431 4.4 48.5 1.0 CB A:ILE356 4.6 43.5 1.0 CG A:LEU291 4.8 45.0 1.0 CD2 A:LEU291 4.9 48.2 1.0

Chlorine binding site 2 out of 2 in the Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of An N-Oxide Pyridine GW4064 Analogue As A Potent Fxr Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:50.0 occ:1.00 CL37 A:6431 0.0 50.0 1.0 C26 A:6431 1.7 49.3 1.0 C21 A:6431 2.7 48.8 1.0 C25 A:6431 2.7 48.5 1.0 C27 A:6431 3.0 49.4 1.0 SD A:MET332 3.5 52.4 1.0 CE2 A:PHE333 3.5 44.6 1.0 C28 A:6431 3.6 47.0 1.0 N31 A:6431 3.6 52.2 1.0 N24 A:6431 3.9 46.8 1.0 CD2 A:PHE333 3.9 41.0 1.0 C22 A:6431 4.0 49.8 1.0 C36 A:6431 4.0 42.8 1.0 CG A:MET332 4.0 45.6 1.0 CE1 A:HIS451 4.0 54.1 1.0 ND1 A:HIS451 4.1 55.1 1.0 CZ A:PHE333 4.1 44.5 1.0 CB A:MET332 4.2 38.7 1.0 O30 A:6431 4.3 51.8 1.0 OH A:TYR365 4.3 52.0 0.5 C29 A:6431 4.4 49.3 1.0 C23 A:6431 4.4 47.4 1.0 O20 A:6431 4.5 41.9 1.0 CG A:PHE333 4.8 39.3 1.0 CG1 A:VAL329 4.8 41.2 1.0 O A:VAL329 4.8 38.7 1.0 CE A:MET332 4.9 48.5 1.0 CE1 A:PHE333 4.9 47.2 1.0 N A:PHE333 5.0 34.7 1.0 C A:MET332 5.0 39.0 1.0

S.Feng, M.Yang, Z.Zhang, Z.Wang, D.Hong, H.Richter, G.M.Benson, K.Bleicher, U.Grether, R.E.Martin, J.-M.Plancher, B.Kuhn, M.G.Rudolph, L.Chen. Identification of An N-Oxide Pyridine GW4064 Analog As A Potent Fxr Agonist Bioorg.Med.Chem.Lett. V. 19 2595 2009.
ISSN: ISSN 0960-894X
PubMed: 19328688
DOI: 10.1016/J.BMCL.2009.03.008