Chlorine in PDB 3hc5: Fxr with SRC1 and GSK826

The structure of Fxr with SRC1 and GSK826, PDB code: 3hc5 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 / 2.60
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	159.893, 159.893, 159.893, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 26.9

The binding sites of Chlorine atom in the Fxr with SRC1 and GSK826 (pdb code 3hc5). 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 GSK826, PDB code: 3hc5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fxr with SRC1 and GSK826


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 GSK826 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:28.4 occ:1.00 CL16 A:82X1 0.0 28.4 1.0 C15 A:82X1 1.7 33.7 1.0 C14 A:82X1 2.7 34.1 1.0 C7 A:82X1 2.8 36.7 1.0 C3 A:82X1 3.1 38.3 1.0 SD A:MET328 3.4 38.1 1.0 NE2 A:HIS447 3.5 35.3 1.0 N4 A:82X1 3.5 41.0 1.0 CZ2 A:TRP469 3.6 41.3 1.0 CD2 A:HIS447 3.7 35.0 1.0 CB A:MET328 3.8 30.8 1.0 O18 A:82X1 3.8 36.3 1.0 C2 A:82X1 3.9 38.3 1.0 C13 A:82X1 4.0 34.4 1.0 CH2 A:TRP469 4.1 42.7 1.0 C11 A:82X1 4.1 35.3 1.0 CG A:MET328 4.2 34.4 1.0 CE1 A:HIS447 4.4 34.8 1.0 C1 A:82X1 4.4 35.5 1.0 O5 A:82X1 4.4 41.0 1.0 C12 A:82X1 4.6 34.7 1.0 CE2 A:TRP469 4.6 41.8 1.0 C6 A:82X1 4.6 40.3 1.0 CA A:VAL325 4.6 26.6 1.0 CG2 A:VAL325 4.6 26.1 1.0 C20 A:82X1 4.6 37.2 1.0 O A:VAL325 4.7 28.9 1.0 C19 A:82X1 4.7 36.4 1.0 CG A:HIS447 4.8 34.5 1.0 CG1 A:VAL325 4.9 26.4 1.0 CB A:VAL325 5.0 26.8 1.0

Chlorine binding site 2 out of 2 in the Fxr with SRC1 and GSK826


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 GSK826 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:33.1 occ:1.00 CL17 A:82X1 0.0 33.1 1.0 C11 A:82X1 1.7 35.3 1.0 C12 A:82X1 2.7 34.7 1.0 C7 A:82X1 2.8 36.7 1.0 C3 A:82X1 3.1 38.3 1.0 C2 A:82X1 3.6 38.3 1.0 N4 A:82X1 3.8 41.0 1.0 C1 A:82X1 3.9 35.5 1.0 CD1 A:ILE352 3.9 17.1 1.0 C13 A:82X1 4.0 34.4 1.0 CD1 A:ILE357 4.0 25.2 1.0 CG1 A:ILE352 4.1 19.5 1.0 C15 A:82X1 4.1 33.7 1.0 CG2 A:ILE352 4.1 21.9 1.0 SD A:MET365 4.3 50.0 1.0 C6 A:82X1 4.5 40.3 1.0 C14 A:82X1 4.6 34.1 1.0 CE A:MET450 4.6 26.5 1.0 O5 A:82X1 4.6 41.0 1.0 CB A:ILE352 4.7 24.1 1.0 O18 A:82X1 4.8 36.3 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