Chlorine in PDB 3gd2: Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)

The structure of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr), PDB code: 3gd2 was solved by K.P.Madauss, S.P.Williams, D.N.Deaton, G.B.Wisely, R.B.Mcfadyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.89 / 3.20
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	158.749, 158.749, 158.749, 90.00, 90.00, 90.00
R / Rfree (%)	23.8 / 29.7

The binding sites of Chlorine atom in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) (pdb code 3gd2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr), PDB code: 3gd2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:78.1 occ:1.00 CL38 A:7081 0.0 78.1 1.0 C37 A:7081 1.8 77.7 1.0 C39 A:7081 2.7 77.5 1.0 C25 A:7081 2.8 78.1 1.0 C27 A:7081 2.9 80.3 1.0 C26 A:7081 3.3 78.0 1.0 CG A:HIS294 3.5 66.1 1.0 CB A:HIS294 3.5 65.7 1.0 ND1 A:HIS294 3.6 66.8 1.0 C22 A:7081 4.0 77.3 1.0 C24 A:7081 4.1 77.9 1.0 CD2 A:HIS294 4.2 67.5 1.0 O A:MET328 4.2 64.4 1.0 C28 A:7081 4.2 80.7 1.0 CE1 A:HIS294 4.3 67.3 1.0 CB A:MET328 4.3 63.4 1.0 CG A:MET328 4.3 63.0 1.0 CA A:MET328 4.3 63.4 1.0 O A:MET290 4.4 64.4 1.0 CB A:ARG331 4.4 68.7 1.0 CG A:ARG331 4.5 68.7 1.0 C33 A:7081 4.5 81.1 1.0 C23 A:7081 4.5 77.8 1.0 NE2 A:HIS294 4.6 67.6 1.0 C A:MET328 4.8 64.0 1.0 C A:MET290 4.8 64.7 1.0 CA A:HIS294 4.9 65.8 1.0

Chlorine binding site 2 out of 3 in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:73.6 occ:1.00 CL18 A:7081 0.0 73.6 1.0 C17 A:7081 1.8 73.7 1.0 C16 A:7081 2.7 73.8 1.0 C11 A:7081 2.8 73.7 1.0 O10 A:7081 2.9 74.9 1.0 S9 A:7081 3.3 73.6 1.0 O A:MET328 3.4 64.4 1.0 C8 A:7081 3.6 73.3 1.0 C A:MET328 3.6 64.0 1.0 OG A:SER332 3.6 69.5 1.0 N A:PHE329 3.8 64.7 1.0 CA A:PHE329 3.9 65.2 1.0 OH A:TYR369 3.9 79.6 1.0 C22 A:7081 4.0 77.3 1.0 CB A:MET328 4.0 63.4 1.0 O21 A:7081 4.0 76.5 1.0 C15 A:7081 4.0 73.8 1.0 C12 A:7081 4.1 73.6 1.0 C39 A:7081 4.1 77.5 1.0 CG A:PHE329 4.3 65.6 1.0 CD2 A:PHE329 4.4 66.1 1.0 CB A:SER332 4.4 69.8 1.0 C23 A:7081 4.4 77.8 1.0 CA A:MET328 4.5 63.4 1.0 C14 A:7081 4.6 73.7 1.0 C20 A:7081 4.6 74.8 1.0 CD1 A:PHE329 4.7 65.8 1.0 CE2 A:PHE329 4.7 66.3 1.0 CB A:PHE329 4.7 65.5 1.0 C37 A:7081 4.7 77.7 1.0 C7 A:7081 4.8 73.2 1.0 C24 A:7081 4.9 77.9 1.0 CE1 A:PHE329 5.0 65.9 1.0 C A:PHE329 5.0 65.6 1.0 CZ A:PHE329 5.0 66.2 1.0

Chlorine binding site 3 out of 3 in the Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Isoxazole Ligand Bound to Farnesoid X Receptor (Fxr) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:74.0 occ:1.00 CL13 A:7081 0.0 74.0 1.0 C12 A:7081 1.8 73.6 1.0 C11 A:7081 2.7 73.7 1.0 C14 A:7081 2.8 73.7 1.0 S9 A:7081 3.1 73.6 1.0 CE2 A:TYR361 3.6 81.8 1.0 C7 A:7081 3.8 73.2 1.0 C19 A:7081 3.9 73.9 1.0 CH2 A:TRP454 3.9 65.9 1.0 CD1 A:ILE357 3.9 82.1 1.0 C17 A:7081 4.0 73.7 1.0 C15 A:7081 4.0 73.8 1.0 CZ2 A:TRP454 4.1 65.6 1.0 CE A:MET365 4.1 78.6 1.0 N6 A:7081 4.1 73.0 1.0 C8 A:7081 4.2 73.3 1.0 CD2 A:TYR361 4.3 81.5 1.0 C4 A:7081 4.3 73.0 1.0 C20 A:7081 4.4 74.8 1.0 O5 A:7081 4.4 73.6 1.0 C3 A:7081 4.5 72.3 1.0 C16 A:7081 4.6 73.8 1.0 CZ A:TYR361 4.6 82.1 1.0 OH A:TYR361 4.7 81.9 1.0 O10 A:7081 4.7 74.9 1.0 CG2 A:ILE357 4.8 81.7 1.0

J.Y.Bass, R.D.Caldwell, J.A.Caravella, L.Chen, K.L.Creech, D.N.Deaton, K.P.Madauss, H.B.Marr, R.B.Mcfadyen, A.B.Miller, D.J.Parks, D.Todd, S.P.Williams, G.B.Wisely. Substituted Isoxazole Analogs of Farnesoid X Receptor (Fxr) Agonist GW4064. Bioorg.Med.Chem.Lett. V. 19 2969 2009.
ISSN: ISSN 0960-894X
PubMed: 19410460
DOI: 10.1016/J.BMCL.2009.04.047