Chlorine in PDB 7qa0: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456, PDB code: 7qa0 was solved by S.Schmelz, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.57 / 2.67
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	109.131, 119.824, 114.033, 90, 90, 90
R / Rfree (%)	23.6 / 28.1

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 (pdb code 7qa0). 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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456, PDB code: 7qa0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:107.6 occ:1.00 CL1 A:9ZL401 0.0 107.6 1.0 C22 A:9ZL401 1.8 70.8 1.0 C23 A:9ZL401 2.7 71.0 1.0 H231 A:9ZL401 2.8 88.5 1.0 C21 A:9ZL401 2.8 64.5 1.0 HD13 A:LEU189 2.8 96.5 1.0 O25 A:9ZL401 3.1 79.0 1.0 HG21 A:VAL211 3.1 65.3 1.0 HH2 A:TRP234 3.2 51.2 1.0 HG21 A:VAL170 3.2 38.1 1.0 CH2 A:TRP234 3.5 40.0 1.0 HZ3 A:TRP234 3.5 52.3 1.0 H283 A:9ZL401 3.6 87.2 1.0 CZ3 A:TRP234 3.7 40.8 1.0 CD1 A:LEU189 3.8 77.7 1.0 HG22 A:VAL170 3.9 38.1 1.0 CG2 A:VAL170 4.0 29.0 1.0 C18 A:9ZL401 4.0 52.8 1.0 H282 A:9ZL401 4.0 87.2 1.0 HG11 A:VAL211 4.1 96.7 1.0 HD22 A:LEU189 4.1 64.5 1.0 C20 A:9ZL401 4.1 71.5 1.0 CG2 A:VAL211 4.1 51.7 1.0 C28 A:9ZL401 4.1 69.9 1.0 HG11 A:VAL170 4.1 29.5 1.0 C26 A:9ZL401 4.1 78.3 1.0 HD12 A:LEU189 4.2 96.5 1.0 HD11 A:ILE236 4.2 82.1 1.0 HG12 A:ILE236 4.2 82.5 1.0 HD11 A:LEU189 4.2 96.5 1.0 HB2 A:LEU189 4.2 65.5 1.0 HG22 A:ILE186 4.3 79.8 1.0 CZ2 A:TRP234 4.3 39.6 1.0 HG23 A:VAL211 4.4 65.3 1.0 HG22 A:VAL211 4.5 65.3 1.0 HG23 A:VAL170 4.5 38.1 1.0 C19 A:9ZL401 4.6 65.1 1.0 HZ2 A:TRP234 4.6 50.8 1.0 H261 A:9ZL401 4.6 97.2 1.0 HB3 A:LEU189 4.7 65.5 1.0 CG A:LEU189 4.7 43.5 1.0 HG13 A:VAL170 4.7 29.5 1.0 CE3 A:TRP234 4.7 48.6 1.0 HA A:ILE186 4.7 94.4 1.0 CB A:LEU189 4.7 51.8 1.0 CG1 A:VAL170 4.8 21.9 1.0 CD2 A:LEU189 4.8 51.0 1.0 CG1 A:VAL211 4.8 77.9 1.0 H201 A:9ZL401 4.8 89.0 1.0 CD1 A:ILE236 4.9 65.7 1.0 CG1 A:ILE236 4.9 66.0 1.0 HG13 A:VAL211 4.9 96.7 1.0 CB A:VAL211 5.0 73.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456


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 Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 1456 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:120.8 occ:1.00 CL1 B:9ZL401 0.0 120.8 1.0 C22 B:9ZL401 1.8 81.7 1.0 C23 B:9ZL401 2.7 65.4 1.0 C21 B:9ZL401 2.8 62.1 1.0 H231 B:9ZL401 2.8 81.7 1.0 O25 B:9ZL401 3.0 56.8 1.0 HD13 B:LEU189 3.1 91.7 1.0 HD12 B:LEU189 3.4 91.7 1.0 HG21 B:VAL211 3.4 100.2 1.0 HH2 B:TRP234 3.6 61.0 1.0 HG11 B:VAL211 3.6 112.0 1.0 CD1 B:LEU189 3.7 73.7 1.0 HG21 B:VAL170 3.7 45.6 1.0 CH2 B:TRP234 3.8 48.2 1.0 H283 B:9ZL401 3.8 46.9 1.0 HZ3 B:TRP234 3.8 46.5 1.0 CZ3 B:TRP234 3.9 36.0 1.0 HG13 B:ILE186 4.0 82.6 1.0 C18 B:9ZL401 4.0 57.0 1.0 C20 B:9ZL401 4.0 55.0 1.0 HA B:ILE186 4.1 106.0 1.0 HB2 B:LEU189 4.2 91.1 1.0 C26 B:9ZL401 4.2 49.0 1.0 HG11 B:VAL170 4.2 57.1 1.0 HD11 B:LEU189 4.3 91.7 1.0 H281 B:9ZL401 4.3 46.9 1.0 C28 B:9ZL401 4.3 36.4 1.0 CG2 B:VAL211 4.4 80.8 1.0 HG22 B:VAL170 4.4 45.6 1.0 HB3 B:LEU189 4.5 91.1 1.0 CG2 B:VAL170 4.5 35.3 1.0 CG1 B:VAL211 4.5 90.6 1.0 CZ2 B:TRP234 4.5 58.9 1.0 C19 B:9ZL401 4.6 50.0 1.0 HD11 B:ILE236 4.6 30.9 1.0 HB B:ILE186 4.7 105.1 1.0 HG22 B:VAL211 4.7 100.2 1.0 CB B:LEU189 4.7 73.2 1.0 H201 B:9ZL401 4.8 69.3 1.0 HG13 B:VAL211 4.8 112.0 1.0 CE3 B:TRP234 4.8 36.1 1.0 H261 B:9ZL401 4.8 62.0 1.0 CG1 B:ILE186 4.8 66.1 1.0 HZ2 B:TRP234 4.8 73.9 1.0 CG B:LEU189 4.8 81.8 1.0 HG13 B:VAL170 4.9 57.1 1.0 H273 B:9ZL401 4.9 96.3 1.0 HD12 B:ILE186 4.9 91.7 1.0 CB B:VAL211 4.9 81.2 1.0 CG1 B:VAL170 5.0 44.9 1.0 CA B:ILE186 5.0 85.7 1.0 HG23 B:VAL211 5.0 100.2 1.0 HB B:VAL211 5.0 100.7 1.0

W.Blankenfeldt, S.Schmelz. Divergent Synthesis and Biological Evaluation of Inverse Agonists Targeting Pqsr To Be Published.