Chlorine in PDB 3ruu: Fxr with SRC1 and GSK237

All present enzymatic activity of Fxr with SRC1 and GSK237:
2.3.1.48;

The structure of Fxr with SRC1 and GSK237, PDB code: 3ruu 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)	19.50 / 2.50
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	159.605, 159.605, 159.605, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 25.3

The binding sites of Chlorine atom in the Fxr with SRC1 and GSK237 (pdb code 3ruu). 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 GSK237, PDB code: 3ruu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fxr with SRC1 and GSK237


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 GSK237 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:69.7 occ:1.00 CL31 A:37G1 0.0 69.7 1.0 C30 A:37G1 1.7 45.2 1.0 C29 A:37G1 2.7 47.9 1.0 C32 A:37G1 2.7 38.3 1.0 C07 A:37G1 3.0 41.9 1.0 C08 A:37G1 3.4 34.6 1.0 C09 A:37G1 3.7 33.7 1.0 N06 A:37G1 3.7 47.8 1.0 CD1 A:ILE357 4.0 26.1 1.0 C33 A:37G1 4.0 44.7 1.0 C35 A:37G1 4.0 40.1 1.0 CG2 A:ILE352 4.0 27.5 1.0 CG1 A:ILE352 4.1 34.0 1.0 CD1 A:ILE352 4.2 35.1 1.0 C04 A:37G1 4.3 39.4 1.0 SD A:MET365 4.5 59.6 1.0 CE A:MET450 4.5 38.9 1.0 O05 A:37G1 4.5 42.6 1.0 C34 A:37G1 4.5 31.6 1.0 CE A:MET365 4.5 40.7 1.0 O10 A:37G1 4.6 41.5 1.0 CB A:ILE352 4.7 36.0 1.0 CD1 A:LEU287 4.7 32.3 1.0

Chlorine binding site 2 out of 2 in the Fxr with SRC1 and GSK237


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 GSK237 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:45.6 occ:1.00 CL36 A:37G1 0.0 45.6 1.0 C35 A:37G1 1.7 40.1 1.0 C34 A:37G1 2.7 31.6 1.0 C29 A:37G1 2.7 47.9 1.0 C07 A:37G1 3.0 41.9 1.0 SD A:MET328 3.2 51.1 1.0 N06 A:37G1 3.4 47.8 1.0 CB A:MET328 3.6 40.9 1.0 NE2 A:HIS447 3.7 40.1 1.0 C08 A:37G1 3.8 34.6 1.0 O10 A:37G1 3.8 41.5 1.0 CD2 A:HIS447 3.9 33.8 1.0 C33 A:37G1 3.9 44.7 1.0 C30 A:37G1 4.0 45.2 1.0 CZ2 A:TRP469 4.0 34.6 1.0 CG A:MET328 4.1 52.9 1.0 CH2 A:TRP469 4.2 37.1 1.0 O05 A:37G1 4.3 42.6 1.0 C09 A:37G1 4.4 33.7 1.0 C32 A:37G1 4.5 38.3 1.0 O A:VAL325 4.5 42.7 1.0 C04 A:37G1 4.5 39.4 1.0 CA A:VAL325 4.6 32.1 1.0 CG1 A:VAL325 4.6 34.6 1.0 CE1 A:HIS447 4.7 38.1 1.0 CG2 A:VAL325 4.8 39.2 1.0 C11 A:37G1 4.8 42.4 1.0 CE A:MET328 4.8 36.6 1.0 CE1 A:PHE329 4.8 49.1 1.0 CD1 A:PHE329 4.9 45.3 1.0 CB A:VAL325 4.9 30.8 1.0 CG A:HIS447 5.0 41.0 1.0 C12 A:37G1 5.0 40.9 1.0 CA A:MET328 5.0 33.6 1.0

A.Akwabi-Ameyaw, J.A.Caravella, L.Chen, K.L.Creech, D.N.Deaton, K.P.Madauss, H.B.Marr, A.B.Miller, F.Navas, D.J.Parks, P.K.Spearing, D.Todd, S.P.Williams, G.B.Wisely. Conformationally Constrained Farnesoid X Receptor (Fxr) Agonists: Alternative Replacements of the Stilbene. Bioorg.Med.Chem.Lett. V. 21 6154 2011.
ISSN: ISSN 0960-894X
PubMed: 21890356
DOI: 10.1016/J.BMCL.2011.08.034