Chlorine in PDB 6a60: Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 and 9CRA and SRC1

The structure of Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 and 9CRA and SRC1, PDB code: 6a60 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)	74.95 / 3.05
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	102.849, 102.849, 109.456, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 28.8

The binding sites of Chlorine atom in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 and 9CRA and SRC1 (pdb code 6a60). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 and 9CRA and SRC1, PDB code: 6a60:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 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 GW4064 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.1 occ:1.00 CL13 A:064501 0.0 0.1 1.0 C7 A:064501 1.8 0.9 1.0 C3 A:064501 2.8 0.2 1.0 C12 A:064501 2.8 0.1 1.0 C1 A:064501 3.1 0.7 1.0 C2 A:064501 3.6 0.8 1.0 N4 A:064501 3.8 0.2 1.0 C6 A:064501 4.0 0.5 1.0 CH2 A:TRP454 4.0 0.1 1.0 CD1 A:ILE357 4.0 0.6 1.0 SD A:MET365 4.0 0.5 1.0 C19 A:064501 4.1 1.0 1.0 C8 A:064501 4.2 0.7 1.0 CE A:MET450 4.2 0.2 1.0 CE A:MET365 4.3 0.1 1.0 CG1 A:ILE352 4.4 0.1 1.0 C5 A:064501 4.5 0.8 1.0 O9 A:064501 4.5 0.5 1.0 CG2 A:ILE352 4.5 0.7 1.0 CZ3 A:TRP454 4.6 0.8 1.0 O11 A:064501 4.6 0.1 1.0 C14 A:064501 4.7 0.4 1.0 CD1 A:ILE352 4.7 0.6 1.0 CZ2 A:TRP454 5.0 0.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 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 GW4064 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.6 occ:1.00 CL15 A:064501 0.0 0.6 1.0 C8 A:064501 1.8 0.7 1.0 C3 A:064501 2.8 0.2 1.0 C14 A:064501 2.8 0.4 1.0 C1 A:064501 3.0 0.7 1.0 SD A:MET328 3.1 0.1 1.0 N4 A:064501 3.5 0.2 1.0 CB A:MET328 3.6 0.5 1.0 O11 A:064501 3.6 0.1 1.0 C2 A:064501 3.7 0.8 1.0 NE2 A:HIS447 3.8 0.6 1.0 CH2 A:TRP469 3.8 97.8 1.0 CG A:MET328 4.0 0.0 1.0 C19 A:064501 4.1 1.0 1.0 CE1 A:HIS447 4.1 0.1 1.0 CZ2 A:TRP469 4.2 0.2 1.0 C7 A:064501 4.2 0.9 1.0 O9 A:064501 4.2 0.5 1.0 C6 A:064501 4.3 0.5 1.0 C5 A:064501 4.4 0.8 1.0 CG1 A:VAL325 4.6 0.3 1.0 C18 A:064501 4.6 0.3 1.0 C12 A:064501 4.7 0.1 1.0 C20 A:064501 4.7 0.4 1.0 CD2 A:HIS447 4.8 0.9 1.0 CE A:MET328 4.8 0.7 1.0 O A:VAL325 4.8 0.3 1.0 CZ3 A:TRP469 4.8 97.2 1.0 CA A:VAL325 4.8 0.5 1.0 CE1 A:PHE329 4.9 0.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Fxr/Rxr-Lbd Heterodimer Bound to GW4064 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 GW4064 and 9CRA and SRC1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.0 occ:1.00 CL25 A:064501 0.0 0.0 1.0 C22 A:064501 1.8 0.1 1.0 C20 A:064501 2.7 0.4 1.0 C24 A:064501 2.9 0.0 1.0 CG A:HIS294 3.2 1.0 1.0 CB A:HIS294 3.2 0.4 1.0 C27 A:064501 3.3 0.4 1.0 C26 A:064501 3.5 0.7 1.0 CD2 A:HIS294 3.5 0.4 1.0 ND1 A:HIS294 3.8 0.3 1.0 CB A:ARG331 3.9 0.8 1.0 O A:MET328 3.9 0.4 1.0 C18 A:064501 4.0 0.3 1.0 CG A:MET328 4.1 0.0 1.0 CA A:MET328 4.1 0.9 1.0 C23 A:064501 4.2 0.6 1.0 CB A:MET328 4.2 0.5 1.0 NE2 A:HIS294 4.3 0.5 1.0 OG A:SER332 4.3 0.3 1.0 CG A:ARG331 4.4 0.9 1.0 CE1 A:HIS294 4.4 0.5 1.0 C A:MET328 4.5 0.1 1.0 C28 A:064501 4.6 0.6 1.0 C21 A:064501 4.6 0.3 1.0 CA A:HIS294 4.7 0.2 1.0 N A:SER332 4.7 0.1 1.0 O A:MET290 4.8 0.5 1.0 C29 A:064501 4.8 0.5 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