Chlorine in PDB 7vue: Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr

The structure of Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr, PDB code: 7vue was solved by L.Jiang, Y.C.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.25 / 2.60
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	156.756, 156.756, 156.756, 90, 90, 90
R / Rfree (%)	21.2 / 26.9

The binding sites of Chlorine atom in the Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr (pdb code 7vue). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr, PDB code: 7vue:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:105.5 occ:1.00 CLG A:811501 0.0 105.5 1.0 CAC A:811501 1.7 58.0 1.0 OBD A:811501 2.4 70.9 1.0 CAB A:811501 2.7 63.8 1.0 CAD A:811501 2.7 64.2 1.0 CAZ A:811501 3.0 63.6 1.0 O A:MET328 3.0 60.5 1.0 OG A:SER332 3.2 49.9 1.0 CB A:SER332 3.2 59.9 1.0 C A:MET328 3.5 55.1 1.0 CB A:MET328 3.8 56.5 1.0 CBC A:811501 4.0 59.0 1.0 CAV A:811501 4.0 89.7 1.0 CAA A:811501 4.0 63.2 1.0 CAE A:811501 4.0 71.5 1.0 N A:PHE329 4.1 54.2 1.0 CAW A:811501 4.1 70.4 1.0 CA A:MET328 4.1 54.8 1.0 OH A:TYR369 4.2 61.8 1.0 CLX A:811501 4.3 78.6 1.0 CBA A:811501 4.4 65.5 1.0 CA A:PHE329 4.4 55.2 1.0 CA A:SER332 4.5 59.6 1.0 CAF A:811501 4.5 65.6 1.0 N A:SER332 4.6 52.8 1.0 CAU A:811501 4.6 90.4 1.0 CAR A:811501 4.9 66.1 1.0 CG A:MET328 4.9 48.1 1.0

Chlorine binding site 2 out of 3 in the Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:50.1 occ:1.00 CLY A:811501 0.0 50.1 1.0 CAS A:811501 1.7 61.9 1.0 CAR A:811501 2.7 66.1 1.0 CAT A:811501 2.7 76.0 1.0 CAK A:811501 3.0 72.8 1.0 CAJ A:811501 3.3 67.8 1.0 CD1 A:ILE357 3.5 61.9 1.0 CAI A:811501 3.5 67.4 1.0 CG2 A:ILE352 3.6 68.3 1.0 NAL A:811501 3.9 83.2 1.0 CAU A:811501 4.0 90.4 1.0 CAW A:811501 4.0 70.4 1.0 CE A:MET450 4.2 62.3 1.0 CH2 A:TRP454 4.2 63.3 1.0 CAN A:811501 4.4 67.6 1.0 CG1 A:ILE352 4.4 55.6 1.0 CD1 A:LEU287 4.4 63.1 1.0 CD1 A:ILE352 4.5 50.1 1.0 CAV A:811501 4.5 89.7 1.0 CB A:ILE352 4.5 55.9 1.0 OAM A:811501 4.6 80.0 1.0 CZ2 A:TRP454 4.7 67.8 1.0 SD A:MET365 4.7 70.0 1.0 CG1 A:ILE357 4.7 55.0 1.0 CE A:MET365 4.8 61.8 1.0 OAH A:811501 4.9 66.3 1.0

Chlorine binding site 3 out of 3 in the Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural Insight of the Molecular Mechanism of Cilofexor Bound to Fxr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:78.6 occ:1.00 CLX A:811501 0.0 78.6 1.0 CAW A:811501 1.7 70.4 1.0 CAR A:811501 2.7 66.1 1.0 CAV A:811501 2.7 89.7 1.0 CAK A:811501 3.0 72.8 1.0 NAL A:811501 3.3 83.2 1.0 CB A:MET328 3.7 56.5 1.0 O A:VAL325 3.7 62.5 1.0 SD A:MET328 3.8 52.6 1.0 CAJ A:811501 4.0 67.8 1.0 CAU A:811501 4.0 90.4 1.0 CAS A:811501 4.0 61.9 1.0 CAB A:811501 4.1 63.8 1.0 OAM A:811501 4.3 80.0 1.0 CLG A:811501 4.3 105.5 1.0 CG A:MET328 4.4 48.1 1.0 CG1 A:VAL325 4.5 58.0 1.0 CAT A:811501 4.5 76.0 1.0 CE2 A:PHE443 4.6 88.6 1.0 N A:PHE329 4.6 54.2 1.0 C A:VAL325 4.6 55.3 1.0 CAC A:811501 4.6 58.0 1.0 CAN A:811501 4.6 67.6 1.0 CA A:VAL325 4.7 55.4 1.0 CAI A:811501 4.8 67.4 1.0 C A:MET328 4.8 55.1 1.0 CA A:MET328 4.9 54.8 1.0 NE2 A:HIS447 4.9 64.1 1.0

L.Jiang, X.Liu, H.Wei, S.Dai, L.Qu, X.Chen, M.Guo, Y.Chen. Structural Insight Into the Molecular Mechanism of Cilofexor Binding to the Farnesoid X Receptor. Biochem.Biophys.Res.Commun. V. 595 1 2022.
ISSN: ESSN 1090-2104
PubMed: 35091108
DOI: 10.1016/J.BBRC.2022.01.069