Chlorine in PDB 3rvf: Fxr with SRC1 and GSK2034

All present enzymatic activity of Fxr with SRC1 and GSK2034:
2.3.1.48;

The structure of Fxr with SRC1 and GSK2034, PDB code: 3rvf 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)	20.61 / 3.10
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	158.331, 158.331, 158.331, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 29

The binding sites of Chlorine atom in the Fxr with SRC1 and GSK2034 (pdb code 3rvf). 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 GSK2034, PDB code: 3rvf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fxr with SRC1 and GSK2034


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 GSK2034 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl473 b:54.7 occ:1.00 CL3 A:034473 0.0 54.7 1.0 C30 A:034473 1.8 52.9 1.0 C29 A:034473 2.7 54.9 1.0 C32 A:034473 2.8 55.9 1.0 C7 A:034473 2.9 53.2 1.0 N6 A:034473 3.2 56.6 1.0 SD A:MET328 3.6 44.2 1.0 NE2 A:HIS447 3.8 43.1 1.0 CZ2 A:TRP469 3.8 44.8 1.0 O10 A:034473 3.8 50.2 1.0 CB A:MET328 3.8 41.3 1.0 C8 A:034473 3.8 50.5 1.0 C35 A:034473 4.0 59.3 1.0 CH2 A:TRP469 4.0 45.7 1.0 C33 A:034473 4.1 59.2 1.0 O5 A:034473 4.1 55.8 1.0 CD2 A:HIS447 4.2 42.0 1.0 CE1 A:HIS447 4.2 44.1 1.0 CG A:MET328 4.3 43.7 1.0 CG2 A:VAL325 4.4 33.1 1.0 C4 A:034473 4.5 51.9 1.0 C9 A:034473 4.5 49.5 1.0 C34 A:034473 4.5 60.3 1.0 CA A:VAL325 4.6 34.4 1.0 O A:VAL325 4.7 37.6 1.0 C11 A:034473 4.8 50.3 1.0 CG1 A:VAL325 4.8 33.2 1.0 CB A:VAL325 4.8 33.8 1.0 CG A:HIS447 4.9 42.2 1.0 ND1 A:HIS447 4.9 42.7 1.0 CE2 A:TRP469 4.9 44.8 1.0 C12 A:034473 5.0 50.5 1.0

Chlorine binding site 2 out of 2 in the Fxr with SRC1 and GSK2034


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 GSK2034 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl473 b:70.7 occ:1.00 CL6 A:034473 0.0 70.7 1.0 C35 A:034473 1.8 59.3 1.0 C29 A:034473 2.8 54.9 1.0 C34 A:034473 2.8 60.3 1.0 C7 A:034473 3.0 53.2 1.0 C8 A:034473 3.4 50.5 1.0 C9 A:034473 3.6 49.5 1.0 N6 A:034473 3.9 56.6 1.0 O10 A:034473 3.9 50.2 1.0 C30 A:034473 4.0 52.9 1.0 C33 A:034473 4.1 59.2 1.0 CG2 A:ILE352 4.1 33.8 1.0 CG1 A:ILE352 4.2 33.1 1.0 CD1 A:ILE352 4.2 33.0 1.0 CD1 A:ILE357 4.3 35.8 1.0 C4 A:034473 4.4 51.9 1.0 O5 A:034473 4.5 55.8 1.0 C32 A:034473 4.6 55.9 1.0 CE A:MET450 4.6 35.1 1.0 C16 A:034473 4.7 51.2 1.0 SD A:MET365 4.7 56.7 1.0 CB A:ILE352 4.8 33.3 1.0 C11 A:034473 4.8 50.3 1.0 CD1 A:LEU287 4.8 30.0 1.0 CE A:MET365 5.0 51.2 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