Chlorine in PDB 7p4u: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole, PDB code: 7p4u 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)	60.16 / 2.74
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.319, 120.319, 115.201, 90, 90, 120
R / Rfree (%)	24.6 / 27.5

The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole (pdb code 7p4u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole, PDB code: 7p4u:

Chlorine binding site 1 out of 1 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole


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 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:118.3 occ:1.00 CL1 A:5N9401 0.0 118.3 1.0 C18 A:5N9401 1.8 84.5 1.0 C19 A:5N9401 2.7 74.3 1.0 C17 A:5N9401 2.8 94.8 1.0 H191 A:5N9401 2.8 91.1 1.0 O26 A:5N9401 3.0 110.9 1.0 HG21 A:VAL211 3.1 117.3 1.0 HH2 A:TRP234 3.1 82.7 1.0 HG11 A:VAL211 3.2 125.2 1.0 HD13 A:ILE186 3.2 159.7 1.0 HD13 A:LEU189 3.4 149.5 1.0 CH2 A:TRP234 3.5 67.4 1.0 HB A:VAL211 3.7 98.6 1.0 HD12 A:ILE186 3.7 159.7 1.0 CD1 A:ILE186 3.9 131.5 1.0 HZ3 A:TRP234 3.9 71.0 1.0 CG2 A:VAL211 3.9 96.2 1.0 CZ3 A:TRP234 3.9 57.6 1.0 HB3 A:LEU189 3.9 159.2 1.0 CG1 A:VAL211 3.9 102.8 1.0 HB2 A:LEU189 4.0 159.2 1.0 C14 A:5N9401 4.0 61.2 1.0 C16 A:5N9401 4.0 92.1 1.0 HG23 A:VAL170 4.1 62.2 1.0 CB A:VAL211 4.1 80.6 1.0 HG23 A:ILE186 4.1 187.2 1.0 HD12 A:LEU189 4.1 149.5 1.0 HD11 A:ILE186 4.1 159.7 1.0 CD1 A:LEU189 4.1 123.0 1.0 CZ2 A:TRP234 4.2 82.2 1.0 HD11 A:ILE236 4.2 69.2 1.0 H292 A:5N9401 4.2 172.8 1.0 HG12 A:VAL211 4.3 125.2 1.0 HA A:ILE186 4.3 223.4 1.0 C27 A:5N9401 4.3 115.3 1.0 HG23 A:VAL211 4.3 117.3 1.0 HZ2 A:TRP234 4.4 100.5 1.0 CB A:LEU189 4.4 131.2 1.0 HG11 A:VAL170 4.5 68.8 1.0 C15 A:5N9401 4.6 76.0 1.0 HG22 A:VAL211 4.6 117.3 1.0 HG13 A:VAL211 4.7 125.2 1.0 H271 A:5N9401 4.8 140.2 1.0 H161 A:5N9401 4.8 112.4 1.0 C29 A:5N9401 4.8 142.5 1.0 CG A:LEU189 4.9 122.9 1.0 HD22 A:LEU189 4.9 148.6 1.0 HD11 A:LEU189 4.9 149.5 1.0 CG2 A:VAL170 4.9 50.3 1.0 CE3 A:TRP234 4.9 65.8 1.0 HG22 A:VAL170 5.0 62.2 1.0 H283 A:5N9401 5.0 133.7 1.0 CG2 A:ILE186 5.0 154.5 1.0

W.Blankenfeldt, S.Schmelz. Divergent Synthesis and Biological Evaluation of 2-(Trifluoromethyl)Pyridines As Virulence-Attenuating Inverse Agonists Targeting Pqsr To Be Published.