Chlorine in PDB 3dct: Fxr with SRC1 and GW4064

All present enzymatic activity of Fxr with SRC1 and GW4064:
2.3.1.48;

The structure of Fxr with SRC1 and GW4064, PDB code: 3dct 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)	20.00 / 2.50
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	159.449, 159.449, 159.449, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 24

The binding sites of Chlorine atom in the Fxr with SRC1 and GW4064 (pdb code 3dct). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Fxr with SRC1 and GW4064, PDB code: 3dct:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Fxr with SRC1 and GW4064


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 GW4064 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.8 occ:1.00 CL13 A:0641 0.0 36.8 1.0 C7 A:0641 1.8 41.9 1.0 C12 A:0641 2.7 42.7 1.0 C3 A:0641 2.9 42.2 1.0 C1 A:0641 3.1 44.5 1.0 C2 A:0641 3.6 44.5 1.0 CG2 A:ILE352 3.8 31.1 1.0 N4 A:0641 3.8 45.8 1.0 CD1 A:ILE357 3.9 44.5 1.0 C6 A:0641 4.0 43.5 1.0 C19 A:0641 4.0 43.7 1.0 SD A:MET365 4.1 39.9 1.0 CG1 A:ILE352 4.1 30.0 1.0 CD1 A:ILE352 4.1 26.6 1.0 C8 A:0641 4.2 40.3 1.0 CE A:MET365 4.3 34.9 1.0 C5 A:0641 4.4 45.5 1.0 O9 A:0641 4.5 47.0 1.0 CB A:ILE352 4.6 32.0 1.0 C14 A:0641 4.6 42.2 1.0 CD1 A:LEU287 4.7 32.2 1.0 O11 A:0641 4.9 44.4 1.0

Chlorine binding site 2 out of 3 in the Fxr with SRC1 and GW4064


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 GW4064 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:34.4 occ:1.00 CL15 A:0641 0.0 34.4 1.0 C8 A:0641 1.8 40.3 1.0 C14 A:0641 2.7 42.2 1.0 C3 A:0641 2.9 42.2 1.0 C1 A:0641 3.2 44.5 1.0 NE2 A:HIS447 3.4 28.9 1.0 SD A:MET328 3.6 39.2 1.0 CD2 A:HIS447 3.6 29.8 1.0 N4 A:0641 3.7 45.8 1.0 CH2 A:TRP469 3.7 34.9 1.0 CZ2 A:TRP469 3.9 34.2 1.0 C2 A:0641 4.0 44.5 1.0 CB A:MET328 4.0 33.7 1.0 O11 A:0641 4.0 44.4 1.0 C19 A:0641 4.1 43.7 1.0 CG1 A:VAL325 4.1 31.2 1.0 C7 A:0641 4.2 41.9 1.0 CA A:VAL325 4.3 31.2 1.0 CG2 A:VAL325 4.3 30.6 1.0 CE1 A:HIS447 4.4 31.1 1.0 CB A:VAL325 4.5 30.9 1.0 CG A:MET328 4.5 35.3 1.0 O A:VAL325 4.5 31.0 1.0 O9 A:0641 4.6 47.0 1.0 C6 A:0641 4.6 43.5 1.0 C12 A:0641 4.7 42.7 1.0 C5 A:0641 4.7 45.5 1.0 CG A:HIS447 4.7 31.3 1.0 CZ3 A:TRP469 4.8 33.4 1.0 C A:VAL325 4.9 31.0 1.0

Chlorine binding site 3 out of 3 in the Fxr with SRC1 and GW4064


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fxr with SRC1 and GW4064 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:36.8 occ:1.00 CL25 A:0641 0.0 36.8 1.0 C22 A:0641 1.7 40.7 1.0 C20 A:0641 2.7 42.5 1.0 C24 A:0641 2.8 43.5 1.0 C26 A:0641 3.0 45.1 1.0 CG A:HIS294 3.1 42.7 1.0 CD2 A:HIS294 3.3 43.5 1.0 CB A:HIS294 3.4 41.1 1.0 ND1 A:HIS294 3.4 42.3 1.0 NE2 A:HIS294 3.8 43.0 1.0 CE1 A:HIS294 3.8 43.2 1.0 C18 A:0641 4.0 43.5 1.0 CG A:ARG331 4.0 37.4 1.0 CG A:MET328 4.0 35.3 1.0 C27 A:0641 4.1 49.5 1.0 CB A:ARG331 4.1 36.6 1.0 C23 A:0641 4.1 44.8 1.0 CE A:MET265 4.3 50.6 1.0 CA A:MET328 4.4 32.3 1.0 O A:MET328 4.4 33.5 1.0 CB A:MET328 4.4 33.7 1.0 C21 A:0641 4.6 43.5 1.0 C29 A:0641 4.7 52.8 1.0 O A:MET290 4.7 38.1 1.0 CA A:HIS294 4.9 40.5 1.0 C A:MET328 4.9 32.5 1.0 C28 A:0641 5.0 51.5 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