Chlorine in PDB 6a5w: Fxr-Lbd with HNC143 and SRC1

The structure of Fxr-Lbd with HNC143 and SRC1, PDB code: 6a5w was solved by N.Wang, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.07 / 2.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.380, 98.770, 119.270, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 26.2

The binding sites of Chlorine atom in the Fxr-Lbd with HNC143 and SRC1 (pdb code 6a5w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Fxr-Lbd with HNC143 and SRC1, PDB code: 6a5w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Fxr-Lbd with HNC143 and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fxr-Lbd with HNC143 and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:95.4 occ:1.00 CL1 A:9R0501 0.0 95.4 1.0 C2 A:9R0501 1.7 63.6 1.0 C1 A:9R0501 2.7 58.2 1.0 C3 A:9R0501 2.7 59.8 1.0 C7 A:9R0501 3.0 57.7 1.0 C9 A:9R0501 3.5 52.1 1.0 O2 A:9R0501 3.5 46.0 1.0 N1 A:9R0501 3.7 58.6 1.0 C13 A:9R0501 3.9 49.3 1.0 C4 A:9R0501 3.9 56.2 1.0 C6 A:9R0501 4.0 55.5 1.0 CD1 A:ILE357 4.3 40.5 1.0 C8 A:9R0501 4.3 52.5 1.0 CD1 A:LEU287 4.4 50.1 1.0 CE A:MET450 4.4 35.5 1.0 C5 A:9R0501 4.5 55.6 1.0 O1 A:9R0501 4.5 57.0 1.0 CG1 A:ILE352 4.5 41.8 1.0 CD2 A:LEU287 4.5 48.5 1.0 CE A:MET365 4.6 53.5 1.0 C14 A:9R0501 4.6 45.1 1.0 CG2 A:ILE352 4.7 40.9 1.0 CD1 A:ILE352 4.7 45.9 1.0 C17 A:9R0501 4.8 48.1 1.0 SD A:MET365 4.8 52.9 1.0 CG A:LEU287 5.0 48.9 1.0

Chlorine binding site 2 out of 4 in the Fxr-Lbd with HNC143 and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fxr-Lbd with HNC143 and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:72.4 occ:1.00 CL2 A:9R0501 0.0 72.4 1.0 C4 A:9R0501 1.7 56.2 1.0 C3 A:9R0501 2.7 59.8 1.0 C5 A:9R0501 2.7 55.6 1.0 C7 A:9R0501 3.0 57.7 1.0 CE A:MET328 3.3 48.8 1.0 N1 A:9R0501 3.4 58.6 1.0 CB A:MET328 3.6 42.8 1.0 SD A:MET328 3.7 50.5 1.0 NE2 A:HIS447 3.8 40.3 1.0 CZ2 A:TRP469 3.8 39.5 1.0 C9 A:9R0501 3.8 52.1 1.0 C2 A:9R0501 4.0 63.6 1.0 C6 A:9R0501 4.0 55.5 1.0 CD2 A:HIS447 4.0 41.0 1.0 CG A:MET328 4.2 45.2 1.0 C14 A:9R0501 4.2 45.1 1.0 CE1 A:PHE329 4.3 38.0 1.0 O1 A:9R0501 4.3 57.0 1.0 CH2 A:TRP469 4.4 38.9 1.0 O2 A:9R0501 4.5 46.0 1.0 C13 A:9R0501 4.5 49.3 1.0 C1 A:9R0501 4.5 58.2 1.0 C8 A:9R0501 4.5 52.5 1.0 CE1 A:HIS447 4.5 41.9 1.0 CD1 A:PHE329 4.6 39.6 1.0 CE2 A:TRP469 4.7 39.7 1.0 C17 A:9R0501 4.8 48.1 1.0 CG A:HIS447 4.9 37.3 1.0 CZ A:PHE329 4.9 40.7 1.0 CA A:MET328 5.0 44.0 1.0 NE1 A:TRP469 5.0 40.9 1.0

Chlorine binding site 3 out of 4 in the Fxr-Lbd with HNC143 and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fxr-Lbd with HNC143 and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:98.4 occ:1.00 CL1 C:9R0501 0.0 98.4 1.0 C2 C:9R0501 1.7 62.0 1.0 C3 C:9R0501 2.7 53.7 1.0 C1 C:9R0501 2.7 59.7 1.0 C7 C:9R0501 3.0 48.4 1.0 C9 C:9R0501 3.4 45.9 1.0 O2 C:9R0501 3.5 50.6 1.0 N1 C:9R0501 3.6 53.0 1.0 C13 C:9R0501 3.9 48.3 1.0 C4 C:9R0501 3.9 57.1 1.0 C6 C:9R0501 4.0 60.5 1.0 C8 C:9R0501 4.3 46.9 1.0 CD1 C:LEU287 4.3 49.9 1.0 CD2 C:LEU287 4.4 48.5 1.0 O1 C:9R0501 4.4 50.0 1.0 CD1 C:ILE357 4.4 53.6 1.0 CG1 C:ILE352 4.4 36.8 1.0 C5 C:9R0501 4.5 59.7 1.0 CE C:MET450 4.5 38.0 1.0 CE C:MET365 4.6 49.0 1.0 C14 C:9R0501 4.6 45.7 1.0 CD1 C:ILE352 4.6 41.0 1.0 CG2 C:ILE352 4.6 35.2 1.0 C17 C:9R0501 4.7 45.4 1.0 SD C:MET365 4.8 52.2 1.0 CG C:LEU287 4.9 48.5 1.0

Chlorine binding site 4 out of 4 in the Fxr-Lbd with HNC143 and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fxr-Lbd with HNC143 and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:69.4 occ:1.00 CL2 C:9R0501 0.0 69.4 1.0 C4 C:9R0501 1.7 57.1 1.0 C3 C:9R0501 2.7 53.7 1.0 C5 C:9R0501 2.7 59.7 1.0 C7 C:9R0501 3.0 48.4 1.0 N1 C:9R0501 3.3 53.0 1.0 CE C:MET328 3.4 51.3 1.0 CB C:MET328 3.6 43.6 1.0 SD C:MET328 3.8 48.6 1.0 C9 C:9R0501 3.8 45.9 1.0 NE2 C:HIS447 3.9 42.9 1.0 CZ2 C:TRP469 3.9 36.9 1.0 C2 C:9R0501 3.9 62.0 1.0 C6 C:9R0501 4.0 60.5 1.0 CD2 C:HIS447 4.1 43.6 1.0 CG C:MET328 4.2 47.3 1.0 CE1 C:PHE329 4.3 41.1 1.0 C14 C:9R0501 4.3 45.7 1.0 O1 C:9R0501 4.3 50.0 1.0 C1 C:9R0501 4.5 59.7 1.0 CH2 C:TRP469 4.5 39.2 1.0 C13 C:9R0501 4.5 48.3 1.0 C8 C:9R0501 4.5 46.9 1.0 O2 C:9R0501 4.5 50.6 1.0 CD1 C:PHE329 4.6 41.3 1.0 CE1 C:HIS447 4.7 44.4 1.0 C17 C:9R0501 4.7 45.4 1.0 CE2 C:TRP469 4.8 36.5 1.0 CZ C:PHE329 4.8 40.2 1.0 CA C:MET328 4.9 40.7 1.0 C C:MET328 5.0 40.2 1.0 CG C:HIS447 5.0 42.0 1.0

N.Wang, Q.Zou, J.Xu, J.Zhang, J.Liu. Ligand Binding and Heterodimerization with Retinoid X Receptor Alpha (Rxr Alpha ) Induce Farnesoid X Receptor (Fxr) Conformational Changes Affecting Coactivator Binding J. Biol. Chem. V. 293 18180 2018.
ISSN: ESSN 1083-351X
PubMed: 30275017
DOI: 10.1074/JBC.RA118.004652