Chlorine in PDB 8je7: Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)

The structure of Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95), PDB code: 8je7 was solved by R.Goswami, Y.Manickam, J.Chhibber-Goel, K.Harlos, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.81 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.675, 113.712, 123.999, 90, 90, 90
R / Rfree (%)	18 / 22.8

The structure of Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Bromine	(Br)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) (pdb code 8je7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95), PDB code: 8je7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)


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 Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:52.3 occ:0.93 CL1 A:HFG1801 0.0 52.3 0.9 C6 A:HFG1801 1.7 59.6 0.9 C5 A:HFG1801 2.7 50.3 0.9 C7 A:HFG1801 2.7 83.9 0.9 BR1 A:HFG1801 3.3 145.8 0.9 CG A:PRO1327 3.6 40.3 1.0 CB A:PRO1306 3.7 88.2 1.0 CG1 A:VAL1308 3.8 72.7 1.0 C10 A:HFG1801 4.0 50.1 0.9 C8 A:HFG1801 4.0 52.3 0.9 O A:HOH1991 4.1 57.8 1.0 O A:HOH2036 4.1 72.5 1.0 CG A:PRO1306 4.3 90.5 1.0 CB A:PRO1327 4.5 36.5 1.0 C9 A:HFG1801 4.5 47.8 0.9 CD A:PRO1327 4.8 37.5 1.0 CD1 A:LEU1294 4.8 61.2 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)


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 Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1807 b:70.3 occ:0.95 ND1 A:HIS1258 3.0 61.6 0.4 ND1 A:HIS1258 3.1 62.1 0.6 N A:HIS1258 3.6 39.4 1.0 CE1 A:HIS1258 3.6 63.1 0.4 NE A:ARG1257 3.6 52.7 1.0 O A:HOH1989 3.6 42.1 1.0 CB A:ARG1257 3.6 35.5 1.0 CE1 A:HIS1258 3.8 63.3 0.6 CG A:HIS1258 4.0 58.4 0.4 CA A:ARG1257 4.0 38.0 1.0 CG A:HIS1258 4.0 58.8 0.6 CD2 B:LEU1351 4.1 33.6 1.0 CH2 B:TRP1340 4.2 46.2 1.0 CD1 B:LEU1351 4.2 38.0 1.0 CZ3 B:TRP1340 4.2 44.8 1.0 CG A:ARG1257 4.2 39.8 1.0 NH2 A:ARG1257 4.2 56.2 1.0 CB A:HIS1258 4.3 49.8 0.6 C A:ARG1257 4.3 44.8 1.0 CB A:HIS1258 4.4 49.9 0.4 CZ A:ARG1257 4.4 52.0 1.0 CD A:ARG1257 4.5 46.2 1.0 CZ2 B:TRP1340 4.6 42.5 1.0 CA A:HIS1258 4.6 43.9 0.6 CA A:HIS1258 4.6 43.9 0.4 CE3 B:TRP1340 4.6 46.6 1.0 NE2 A:HIS1258 4.7 61.9 0.4 CG B:LEU1351 4.7 36.9 1.0 CD2 A:HIS1258 4.9 61.4 0.4 NE2 A:HIS1258 5.0 61.6 0.6

Chlorine binding site 3 out of 6 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)


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 Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:44.7 occ:0.87 CL1 B:HFG1801 0.0 44.7 0.9 C6 B:HFG1801 1.7 39.4 0.9 C5 B:HFG1801 2.7 37.7 0.9 C7 B:HFG1801 2.7 63.8 0.9 BR1 B:HFG1801 3.3 128.6 0.9 CG B:PRO1327 3.6 36.6 1.0 CB B:PRO1306 3.6 72.8 1.0 O B:HOH2093 3.8 46.4 1.0 C10 B:HFG1801 4.0 37.6 0.9 C8 B:HFG1801 4.0 42.8 0.9 CG1 B:VAL1308 4.2 50.8 1.0 CG B:PRO1306 4.4 71.8 1.0 CB B:PRO1327 4.5 41.6 1.0 C9 B:HFG1801 4.5 37.3 0.9 O B:HOH2055 4.7 47.0 0.8 CD1 B:LEU1294 4.8 44.4 1.0 CD B:PRO1327 4.8 36.7 1.0 CA B:PRO1306 4.8 68.4 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)


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 Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1807 b:53.5 occ:0.56 CL B:CL1807 0.0 53.5 0.6 CL B:CL1807 2.0 62.1 0.4 N B:ARG1350 3.0 38.3 1.0 CA B:ILE1349 3.6 40.1 1.0 O B:ARG1350 3.8 37.1 1.0 C B:ILE1349 3.8 45.2 1.0 O B:HOH2090 3.8 56.2 1.0 CA B:ARG1350 4.0 38.5 1.0 C B:ARG1350 4.0 40.1 1.0 O B:PRO1348 4.1 39.7 1.0 CG2 B:ILE1349 4.1 50.4 1.0 CB B:ILE1349 4.3 46.3 1.0 CD2 B:LEU1351 4.4 33.6 1.0 CG B:LEU1351 4.4 36.9 1.0 CB B:ARG1350 4.6 42.7 1.0 N B:ILE1349 4.7 42.2 1.0 CG1 B:ILE1349 4.7 54.1 1.0 C B:PRO1348 4.8 45.4 1.0 O B:HOH1928 4.9 57.9 1.0 N B:LEU1351 4.9 33.8 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1807 b:62.1 occ:0.44 CL B:CL1807 0.0 62.1 0.4 CL B:CL1807 2.0 53.5 0.6 O B:HOH2090 2.6 56.2 1.0 O B:ARG1350 3.5 37.1 1.0 O B:GLY1279 3.7 44.1 1.0 N B:ARG1350 3.8 38.3 1.0 CG B:LYS1281 3.9 42.0 1.0 CB B:ARG1350 4.1 42.7 1.0 C B:ARG1350 4.2 40.1 1.0 CD B:LYS1281 4.2 54.2 1.0 CA B:ARG1350 4.3 38.5 1.0 CE B:LYS1281 4.4 57.1 1.0 CB B:LYS1281 4.5 36.9 1.0 N B:LYS1281 4.6 31.6 1.0 O B:PRO1348 4.8 39.7 1.0 C B:ILE1349 4.9 45.2 1.0 C B:GLY1279 4.9 37.5 1.0 CG B:ARG1350 4.9 45.6 1.0 O B:HOH1928 5.0 57.9 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Two Inhibitors (Halofuginone and L95) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1808 b:46.8 occ:0.53 ND1 B:HIS1258 2.8 46.1 0.6 O B:HOH1983 3.3 38.4 1.0 N B:HIS1258 3.4 35.2 1.0 CB B:ARG1257 3.5 34.5 1.0 NE B:ARG1257 3.6 40.9 1.0 CE1 B:HIS1258 3.7 46.7 0.6 CG B:HIS1258 3.8 38.8 0.6 CB B:HIS1258 4.0 38.4 0.5 CA B:ARG1257 4.0 42.3 1.0 CB B:HIS1258 4.1 38.8 0.6 NH2 B:ARG1257 4.1 50.8 1.0 C B:ARG1257 4.2 39.2 1.0 CG B:ARG1257 4.2 41.1 1.0 CA B:HIS1258 4.3 37.1 0.5 CA B:HIS1258 4.3 37.0 0.6 CZ B:ARG1257 4.3 47.8 1.0 CD2 A:LEU1351 4.4 35.6 1.0 CD1 A:LEU1351 4.4 35.5 1.0 CD B:ARG1257 4.5 39.8 1.0 CZ3 A:TRP1340 4.7 38.6 1.0 CH2 A:TRP1340 4.7 48.6 1.0 NE2 B:HIS1258 4.8 40.3 0.6 CD2 B:HIS1258 4.9 42.8 0.6 CG B:HIS1258 4.9 34.4 0.5

R.Goswami, J.Chhibber-Goel, Y.Manickam, S.Gupta, K.Harlos, B.Laleu, A.Sharma. Targeting Prolyl-Trna Synthetase of Anopheles Culicifacies For the Development of New Larvicide To Be Published.