Chlorine in PDB 6a5y: Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1

The structure of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1, PDB code: 6a5y 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)	74.10 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.380, 83.380, 161.630, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.1

The binding sites of Chlorine atom in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1 (pdb code 6a5y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1, PDB code: 6a5y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:38.0 occ:1.00 CL1 A:9R0501 0.0 38.0 1.0 C2 A:9R0501 1.7 39.0 1.0 C3 A:9R0501 2.7 35.9 1.0 C1 A:9R0501 2.7 37.4 1.0 C7 A:9R0501 3.0 36.4 1.0 N1 A:9R0501 3.2 42.1 1.0 NE2 A:HIS447 3.6 32.4 1.0 CE A:MET328 3.6 39.3 1.0 CB A:MET328 3.7 33.6 1.0 C9 A:9R0501 3.8 37.7 1.0 CD2 A:HIS447 3.8 32.1 1.0 SD A:MET328 3.9 38.5 1.0 C4 A:9R0501 3.9 38.7 1.0 CZ2 A:TRP469 4.0 35.3 1.0 C6 A:9R0501 4.0 37.6 1.0 O1 A:9R0501 4.2 38.2 1.0 O2 A:9R0501 4.3 35.8 1.0 CH2 A:TRP469 4.3 35.2 1.0 C14 A:9R0501 4.3 39.1 1.0 CE2 A:PHE329 4.4 38.5 1.0 CG A:MET328 4.4 36.4 1.0 C5 A:9R0501 4.5 34.1 1.0 C8 A:9R0501 4.5 38.2 1.0 C13 A:9R0501 4.5 39.0 1.0 CE1 A:HIS447 4.5 32.9 1.0 CD2 A:PHE329 4.7 39.2 1.0 O A:VAL325 4.7 23.0 1.0 CG A:HIS447 4.8 30.8 1.0 CA A:VAL325 4.9 28.0 1.0 CG1 A:VAL325 4.9 30.7 1.0 CA A:MET328 4.9 32.9 1.0 CE2 A:TRP469 5.0 32.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC143 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:56.3 occ:1.00 CL2 A:9R0501 0.0 56.3 1.0 C4 A:9R0501 1.7 38.7 1.0 C5 A:9R0501 2.7 34.1 1.0 C3 A:9R0501 2.7 35.9 1.0 C7 A:9R0501 3.1 36.4 1.0 C9 A:9R0501 3.5 37.7 1.0 C13 A:9R0501 3.5 39.0 1.0 N1 A:9R0501 3.9 42.1 1.0 C6 A:9R0501 3.9 37.6 1.0 C2 A:9R0501 4.0 39.0 1.0 CD1 A:ILE357 4.2 42.7 1.0 C8 A:9R0501 4.4 38.2 1.0 CG2 A:ILE352 4.4 34.1 1.0 C1 A:9R0501 4.4 37.4 1.0 CE A:MET450 4.5 39.4 1.0 CD1 A:LEU287 4.5 35.3 1.0 SD A:MET365 4.5 42.7 1.0 O2 A:9R0501 4.6 35.8 1.0 CD2 A:LEU287 4.6 40.4 1.0 C17 A:9R0501 4.6 38.7 1.0 CG1 A:ILE352 4.6 36.5 1.0 CD1 A:ILE352 4.6 37.5 1.0 O1 A:9R0501 4.6 38.2 1.0 CE A:MET365 4.7 30.7 1.0 CH2 A:TRP454 4.8 38.6 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