Chlorine in PDB 8je5: Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone

The structure of Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone, PDB code: 8je5 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)	57.24 / 2.57
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.129, 114.473, 120.463, 90, 90, 90
R / Rfree (%)	20.6 / 28

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

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

The binding sites of Chlorine atom in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone (pdb code 8je5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone, PDB code: 8je5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone


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 Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:114.3 occ:1.00 CL1 A:HFG1801 0.0 114.3 1.0 C6 A:HFG1801 1.7 109.0 1.0 C5 A:HFG1801 2.7 94.5 1.0 C7 A:HFG1801 2.7 116.7 1.0 BR1 A:HFG1801 3.3 132.8 1.0 CG A:PRO1327 3.6 74.5 1.0 C10 A:HFG1801 4.0 93.5 1.0 C8 A:HFG1801 4.0 100.6 1.0 CB A:PHE1304 4.1 102.0 1.0 CG2 A:VAL1308 4.3 85.6 1.0 CB A:PRO1327 4.4 69.5 1.0 C9 A:HFG1801 4.5 90.9 1.0 CG A:PHE1304 4.6 103.5 1.0 CD2 A:LEU1294 4.6 60.2 1.0 CD A:PRO1327 4.9 81.6 1.0 CD1 A:LEU1294 4.9 92.1 1.0 CD2 A:PHE1304 5.0 103.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone


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 Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:102.4 occ:1.00 O A:HOH1909 3.4 91.6 1.0 CD1 A:PHE1423 3.9 105.9 1.0 C1' A:HFG1801 4.0 87.4 1.0 CA A:PHE1423 4.1 85.7 1.0 CB A:PHE1423 4.4 93.9 1.0 N3 A:HFG1801 4.5 82.9 1.0 CG A:PHE1423 4.5 99.4 1.0 C2 A:HFG1801 4.6 81.4 1.0 CZ A:PHE1304 4.6 91.4 1.0 CE1 A:PHE1423 4.7 104.4 1.0 N A:PHE1423 4.7 82.6 1.0 N A:ALA1424 5.0 69.0 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone


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 Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:110.1 occ:0.94 NH2 A:ARG1484 3.2 118.7 1.0 CD2 A:PHE1374 3.6 59.2 1.0 CE2 A:PHE1374 3.8 60.5 1.0 CZ A:ARG1484 3.9 121.3 1.0 CG A:PHE1374 4.0 53.8 1.0 O A:LEU1369 4.1 86.3 1.0 NE A:ARG1484 4.3 110.5 1.0 CZ A:PHE1374 4.3 62.1 1.0 OG1 A:THR1482 4.3 61.3 1.0 CD1 A:PHE1374 4.4 58.0 1.0 O A:THR1371 4.5 87.8 1.0 CE1 A:PHE1374 4.5 62.6 1.0 OG1 A:THR1371 4.5 65.7 1.0 CB A:PHE1374 4.6 62.7 1.0 N A:THR1371 4.6 82.5 1.0 NH1 A:ARG1484 4.7 122.1 1.0 C A:LEU1369 4.8 72.9 1.0 O A:PHE1368 4.8 77.1 1.0 CB A:THR1482 4.9 54.8 1.0 CB A:ARG1484 4.9 73.5 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Anopheles Culicifacies Prolyl-Trna Synthetase (Acprs) in Complex with Halofuginone


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 Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:94.0 occ:0.94 CL1 B:HFG1801 0.0 94.0 0.9 C6 B:HFG1801 1.7 85.4 0.9 C5 B:HFG1801 2.7 68.5 0.9 C7 B:HFG1801 2.7 123.1 0.9 BR1 B:HFG1801 3.2 210.8 0.9 CG B:PRO1327 3.4 61.5 1.0 CG2 B:VAL1308 3.9 73.7 1.0 C10 B:HFG1801 4.0 74.8 0.9 C8 B:HFG1801 4.0 106.4 0.9 CB B:PHE1304 4.0 86.3 1.0 CB B:PRO1327 4.2 62.9 1.0 C9 B:HFG1801 4.5 84.3 0.9 CG B:PHE1304 4.6 86.6 1.0 CD B:PRO1327 4.7 68.8 1.0 CD1 B:PHE1304 4.9 84.6 1.0 CG2 B:THR1328 5.0 54.7 1.0 O B:PHE1304 5.0 97.8 1.0

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


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 Halofuginone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1803 b:99.3 occ:1.00 O B:LEU1369 3.4 89.5 1.0 OG1 B:THR1371 3.8 86.7 1.0 NH2 B:ARG1484 4.0 104.3 1.0 CD2 B:PHE1374 4.1 85.8 1.0 C B:LEU1369 4.2 78.3 1.0 CE2 B:PHE1374 4.2 83.3 1.0 N B:THR1371 4.2 85.5 1.0 O B:PHE1368 4.3 87.5 1.0 CG B:PHE1374 4.3 73.5 1.0 NE B:ARG1484 4.4 89.3 1.0 O B:THR1371 4.5 76.6 1.0 CZ B:PHE1374 4.6 81.7 1.0 OG1 B:THR1482 4.6 77.4 1.0 CD1 B:PHE1374 4.7 67.6 1.0 CZ B:ARG1484 4.7 96.7 1.0 CB B:ARG1484 4.8 72.9 1.0 N B:ARG1370 4.8 66.7 1.0 CA B:ARG1370 4.8 74.7 1.0 CE1 B:PHE1374 4.8 83.5 1.0 CB B:PHE1374 4.9 62.8 1.0 CA B:LEU1369 4.9 77.7 1.0

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.