Chlorine in PDB 6a5z: Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1

The structure of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1, PDB code: 6a5z 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)	73.55 / 2.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.530, 96.130, 114.240, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 28.2

The binding sites of Chlorine atom in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1 (pdb code 6a5z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1, PDB code: 6a5z:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 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 HNC180 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:46.1 occ:1.00 CL1 A:9R3501 0.0 46.1 1.0 C13 A:9R3501 1.8 38.2 1.0 C5 A:9R3501 2.7 37.0 1.0 C12 A:9R3501 2.8 37.1 1.0 C3 A:9R3501 2.9 35.5 1.0 C2 A:9R3501 3.2 34.5 1.0 C6 A:9R3501 3.4 35.2 1.0 N1 A:9R3501 3.7 33.8 1.0 CH2 A:TRP454 3.8 45.0 1.0 C9 A:9R3501 4.0 37.1 1.0 O2 A:9R3501 4.0 35.1 1.0 C11 A:9R3501 4.1 36.9 1.0 C1 A:9R3501 4.1 34.0 1.0 CG2 A:ILE352 4.2 58.8 1.0 C19 A:9R3501 4.3 35.4 1.0 O1 A:9R3501 4.3 33.8 1.0 CD1 A:ILE357 4.4 48.7 1.0 CG1 A:ILE352 4.5 56.5 1.0 CZ3 A:TRP454 4.5 46.9 1.0 CD1 A:LEU287 4.5 41.6 1.0 C10 A:9R3501 4.5 36.9 1.0 SD A:MET365 4.6 42.6 1.0 CZ2 A:TRP454 4.6 45.1 1.0 CE A:MET450 4.7 36.3 1.0 C14 A:9R3501 4.8 35.5 1.0 CE A:MET365 4.9 44.2 1.0 CD1 A:ILE352 5.0 58.9 1.0 CB A:ILE352 5.0 58.1 1.0 C15 A:9R3501 5.0 36.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 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 HNC180 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:40.0 occ:1.00 CL2 A:9R3501 0.0 40.0 1.0 C9 A:9R3501 1.8 37.1 1.0 C5 A:9R3501 2.8 37.0 1.0 C10 A:9R3501 2.8 36.9 1.0 C3 A:9R3501 3.1 35.5 1.0 CE A:MET328 3.1 36.1 1.0 N1 A:9R3501 3.4 33.8 1.0 NE2 A:HIS447 3.6 43.6 1.0 CB A:MET328 3.9 36.5 1.0 CH2 A:TRP469 4.0 36.1 1.0 C2 A:9R3501 4.0 34.5 1.0 CZ2 A:TRP469 4.0 35.5 1.0 C13 A:9R3501 4.0 38.2 1.0 CE1 A:HIS447 4.1 42.5 1.0 O2 A:9R3501 4.1 35.1 1.0 C11 A:9R3501 4.1 36.9 1.0 CG A:MET328 4.2 35.5 1.0 C20 A:9R3501 4.4 36.7 1.0 O1 A:9R3501 4.4 33.8 1.0 SD A:MET328 4.4 34.9 1.0 CE1 A:PHE329 4.5 37.7 1.0 CD2 A:HIS447 4.5 41.2 1.0 CA A:VAL325 4.5 31.0 1.0 CG2 A:VAL325 4.6 33.5 1.0 C12 A:9R3501 4.6 37.1 1.0 CG1 A:VAL325 4.6 31.7 1.0 O A:VAL325 4.6 32.1 1.0 CD1 A:PHE329 4.7 37.9 1.0 C1 A:9R3501 4.7 34.0 1.0 C6 A:9R3501 4.8 35.2 1.0 CB A:VAL325 4.8 31.6 1.0 C17 A:9R3501 4.9 37.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl501 b:57.6 occ:1.00 CL1 H:9R3501 0.0 57.6 1.0 C13 H:9R3501 1.8 50.4 1.0 C5 H:9R3501 2.7 47.8 1.0 C12 H:9R3501 2.8 50.0 1.0 CE H:MET328 2.9 63.2 1.0 C3 H:9R3501 3.0 49.5 1.0 N1 H:9R3501 3.3 54.6 1.0 CH2 H:TRP469 3.7 59.4 1.0 NE2 H:HIS447 3.7 51.4 1.0 CZ2 H:TRP469 3.8 55.9 1.0 CB H:MET328 3.9 58.8 1.0 C2 H:9R3501 4.0 49.8 1.0 C9 H:9R3501 4.0 46.5 1.0 C11 H:9R3501 4.1 48.7 1.0 CE1 H:HIS447 4.1 52.0 1.0 O2 H:9R3501 4.2 47.2 1.0 CG H:MET328 4.2 60.1 1.0 O1 H:9R3501 4.2 55.5 1.0 SD H:MET328 4.3 63.6 1.0 C10 H:9R3501 4.6 48.1 1.0 C1 H:9R3501 4.6 55.0 1.0 CA H:VAL325 4.7 52.9 1.0 CD2 H:HIS447 4.7 51.9 1.0 CG2 H:VAL325 4.7 57.5 1.0 C6 H:9R3501 4.8 48.1 1.0 CZ3 H:TRP469 4.8 58.9 1.0 CG1 H:VAL325 4.9 56.7 1.0 CE1 H:PHE329 4.9 47.5 1.0 O H:VAL325 4.9 56.6 1.0 C20 H:9R3501 5.0 49.8 1.0 CE2 H:TRP469 5.0 53.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to HNC180 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl501 b:51.8 occ:1.00 CL2 H:9R3501 0.0 51.8 1.0 C9 H:9R3501 1.8 46.5 1.0 C5 H:9R3501 2.7 47.8 1.0 C10 H:9R3501 2.8 48.1 1.0 C3 H:9R3501 3.0 49.5 1.0 C2 H:9R3501 3.3 49.8 1.0 C6 H:9R3501 3.5 48.1 1.0 N1 H:9R3501 3.8 54.6 1.0 C13 H:9R3501 4.0 50.4 1.0 C19 H:9R3501 4.0 47.7 1.0 C11 H:9R3501 4.1 48.7 1.0 O2 H:9R3501 4.1 47.2 1.0 SD H:MET365 4.1 64.9 1.0 CH2 H:TRP454 4.1 61.1 1.0 C1 H:9R3501 4.3 55.0 1.0 CG2 H:ILE352 4.4 70.0 1.0 CE H:MET365 4.4 60.7 1.0 O1 H:9R3501 4.5 55.5 1.0 C12 H:9R3501 4.5 50.0 1.0 CE H:MET450 4.6 54.6 1.0 C22 H:9R3501 4.6 49.4 1.0 CD1 H:ILE357 4.6 61.0 1.0 CZ3 H:TRP454 4.7 58.8 1.0 C14 H:9R3501 4.8 49.2 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