Chlorine in PDB 3hc6: Fxr with SRC1 and GSK088

The structure of Fxr with SRC1 and GSK088, PDB code: 3hc6 was solved by S.P.Williams, K.P.Madauss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.20
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	159.089, 159.089, 159.089, 90.00, 90.00, 90.00
R / Rfree (%)	25.2 / 28.7

The binding sites of Chlorine atom in the Fxr with SRC1 and GSK088 (pdb code 3hc6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fxr with SRC1 and GSK088, PDB code: 3hc6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fxr with SRC1 and GSK088


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fxr with SRC1 and GSK088 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:48.2 occ:1.00 CL32 A:0881 0.0 48.2 1.0 C31 A:0881 1.7 48.1 1.0 C33 A:0881 2.7 49.0 1.0 C30 A:0881 2.7 48.0 1.0 C7 A:0881 3.0 48.7 1.0 O10 A:0881 3.3 49.6 1.0 C8 A:0881 3.6 49.1 1.0 N6 A:0881 3.6 50.6 1.0 C34 A:0881 4.0 50.7 1.0 C36 A:0881 4.1 47.2 1.0 CD1 A:ILE357 4.1 49.8 1.0 C9 A:0881 4.1 48.0 1.0 CG2 A:ILE352 4.1 32.1 1.0 SD A:MET365 4.2 42.4 1.0 CG1 A:ILE352 4.4 30.5 1.0 C4 A:0881 4.4 49.1 1.0 C11 A:0881 4.4 49.8 1.0 O5 A:0881 4.4 48.5 1.0 CD1 A:ILE352 4.5 28.1 1.0 C35 A:0881 4.5 49.5 1.0 C12 A:0881 4.6 50.0 1.0 CE A:MET365 4.7 43.3 1.0 CD1 A:LEU287 4.7 31.3 1.0 CB A:ILE352 4.8 32.8 1.0

Chlorine binding site 2 out of 2 in the Fxr with SRC1 and GSK088


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fxr with SRC1 and GSK088 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:45.1 occ:1.00 CL37 A:0881 0.0 45.1 1.0 C36 A:0881 1.7 47.2 1.0 C35 A:0881 2.7 49.5 1.0 C30 A:0881 2.7 48.0 1.0 C7 A:0881 3.0 48.7 1.0 SD A:MET328 3.4 32.5 1.0 N6 A:0881 3.5 50.6 1.0 C8 A:0881 3.8 49.1 1.0 CB A:MET328 3.9 34.2 1.0 CZ2 A:TRP469 3.9 56.4 1.0 NE2 A:HIS447 4.0 34.6 1.0 CG A:MET328 4.0 31.7 1.0 C34 A:0881 4.0 50.7 1.0 CH2 A:TRP469 4.0 55.7 1.0 C31 A:0881 4.1 48.1 1.0 CE1 A:PHE329 4.2 35.4 0.5 C9 A:0881 4.3 48.0 1.0 CE A:MET328 4.3 33.2 1.0 O5 A:0881 4.4 48.5 1.0 CG2 A:VAL325 4.4 28.0 1.0 CD2 A:HIS447 4.4 34.5 1.0 CD1 A:PHE329 4.4 35.2 0.5 C4 A:0881 4.5 49.1 1.0 C33 A:0881 4.6 49.0 1.0 CA A:VAL325 4.7 28.0 1.0 O A:VAL325 4.7 28.5 1.0 CE1 A:HIS447 4.7 34.8 1.0 O10 A:0881 4.8 49.6 1.0 CB A:VAL325 4.9 26.9 1.0 C29 A:0881 4.9 49.1 1.0 CG1 A:VAL325 5.0 25.1 1.0

A.Akwabi-Ameyaw, 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, F.Navas, D.J.Parks, P.K.Spearing, D.Todd, S.P.Williams, G.Bruce Wisely. Fxr Agonist Activity of Conformationally Constrained Analogs of Gw 4064. Bioorg.Med.Chem.Lett. V. 19 4733 2009.
ISSN: ISSN 0960-894X
PubMed: 19586769
DOI: 10.1016/J.BMCL.2009.06.062