Chlorine in PDB 3dcu: Fxr with SRC1 and GSK8062

All present enzymatic activity of Fxr with SRC1 and GSK8062:
2.3.1.48;

The structure of Fxr with SRC1 and GSK8062, PDB code: 3dcu 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 / 2.95
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	158.625, 158.625, 158.625, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22.8

The binding sites of Chlorine atom in the Fxr with SRC1 and GSK8062 (pdb code 3dcu). 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 GSK8062, PDB code: 3dcu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fxr with SRC1 and GSK8062


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 GSK8062 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:52.4 occ:1.00 CL15 A:O621 0.0 52.4 1.0 C10 A:O621 1.7 54.9 1.0 C11 A:O621 2.7 56.6 1.0 C9 A:O621 2.8 55.4 1.0 C4 A:O621 3.2 55.6 1.0 SD A:MET328 3.4 53.9 1.0 N5 A:O621 3.6 56.2 1.0 CB A:MET328 3.7 48.7 1.0 NE2 A:HIS447 3.8 50.0 1.0 CH2 A:TRP469 3.9 53.6 1.0 CD2 A:HIS447 4.0 50.1 1.0 C12 A:O621 4.0 57.0 1.0 C3 A:O621 4.0 55.0 1.0 O33 A:O621 4.0 52.6 1.0 C14 A:O621 4.1 55.8 1.0 CZ2 A:TRP469 4.2 52.8 1.0 CG A:MET328 4.2 51.3 1.0 CG1 A:VAL325 4.3 46.5 1.0 O A:VAL325 4.4 45.8 1.0 CA A:VAL325 4.4 45.6 1.0 CG2 A:VAL325 4.5 46.1 1.0 O1 A:O621 4.5 55.7 1.0 C13 A:O621 4.6 55.8 1.0 CB A:VAL325 4.7 45.6 1.0 C37 A:O621 4.7 53.9 1.0 C2 A:O621 4.7 54.6 1.0 C30 A:O621 4.9 53.2 1.0 C31 A:O621 4.9 53.8 1.0 C A:VAL325 4.9 45.6 1.0 CE1 A:HIS447 5.0 50.1 1.0

Chlorine binding site 2 out of 2 in the Fxr with SRC1 and GSK8062


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 GSK8062 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:54.4 occ:1.00 CL16 A:O621 0.0 54.4 1.0 C14 A:O621 1.7 55.8 1.0 C13 A:O621 2.7 55.8 1.0 C9 A:O621 2.8 55.4 1.0 C4 A:O621 3.1 55.6 1.0 C3 A:O621 3.6 55.0 1.0 CD1 A:ILE357 3.6 61.1 1.0 CG2 A:ILE352 3.7 40.3 1.0 N5 A:O621 3.8 56.2 1.0 C37 A:O621 4.0 53.9 1.0 SD A:MET365 4.0 55.1 1.0 C12 A:O621 4.0 57.0 1.0 CD1 A:ILE352 4.1 39.4 1.0 C10 A:O621 4.1 54.9 1.0 CE A:MET365 4.3 53.3 1.0 CG1 A:ILE352 4.4 39.8 1.0 C2 A:O621 4.4 54.6 1.0 O33 A:O621 4.5 52.6 1.0 O1 A:O621 4.5 55.7 1.0 C11 A:O621 4.6 56.6 1.0 CB A:ILE352 4.6 40.6 1.0 CD1 A:LEU287 4.7 42.7 1.0

A.Akwabi-Ameyaw, J.Y.Bass, R.D.Caldwell, J.A.Caravella, L.Chen, K.L.Creech, D.N.Deaton, S.A.Jones, I.Kaldor, Y.Liu, K.P.Madauss, H.B.Marr, R.B.Mcfadyen, A.B.Miller, F.N.Iii, D.J.Parks, P.K.Spearing, D.Todd, S.P.Williams, G.B.Wisely. Conformationally Constrained Farnesoid X Receptor (Fxr) Agonists: Naphthoic Acid-Based Analogs of Gw 4064. Bioorg.Med.Chem.Lett. V. 18 4339 2008.
ISSN: ISSN 0960-894X
PubMed: 18621523
DOI: 10.1016/J.BMCL.2008.06.073