Chlorine in PDB 3n7h: Crystal Structure of Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg

The structure of Crystal Structure of Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg, PDB code: 3n7h was solved by K.E.Tsitsanou, S.E.Zographos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.54 / 1.60
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	55.930, 63.540, 68.110, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.3

The structure of Crystal Structure of Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg (pdb code 3n7h). 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 Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg, PDB code: 3n7h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg


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 Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl131 b:58.6 occ:1.00 ND1 A:HIS85 2.6 16.8 0.3 NZ B:LYS93 2.9 20.9 1.0 CE1 A:HIS77 3.2 18.7 1.0 CG A:HIS85 3.5 16.6 0.3 CB A:HIS85 3.6 14.6 0.7 CB A:HIS85 3.6 15.4 0.3 CE1 A:HIS85 3.6 18.8 0.3 CE B:LYS93 3.7 18.0 1.0 CD B:LYS93 3.7 16.2 1.0 O A:HOH190 3.7 23.6 1.0 ND1 A:HIS77 4.0 19.0 1.0 CG A:HIS85 4.0 16.2 0.7 ND1 A:HIS85 4.0 17.3 0.7 NE2 A:HIS77 4.0 16.2 1.0 O A:HOH161 4.1 28.5 1.0 CG A:MET89 4.3 16.9 0.5 O A:HIS85 4.3 15.0 0.3 C A:HIS85 4.5 15.1 0.3 CA A:HIS85 4.5 15.0 0.3 SD A:MET89 4.5 21.4 0.5 C A:HIS85 4.6 14.6 0.7 CA A:HIS85 4.6 14.5 0.7 O A:HIS85 4.6 14.4 0.7 ND1 B:HIS90 4.6 17.6 1.0 CE1 B:HIS90 4.6 18.6 1.0 CD2 A:HIS85 4.6 17.7 0.3 NE2 A:HIS85 4.7 18.6 0.3

Chlorine binding site 2 out of 2 in the Crystal Structure of Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg


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 Odorant Binding Protein 1 From Anopheles Gambiae (AGAMOBP1) with Deet (N,N-Diethyl-Meta-Toluamide) and Peg within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl134 b:30.4 occ:1.00 N B:ILE45 3.1 13.8 1.0 CA B:GLU44 3.6 15.0 0.5 CA B:GLU44 3.6 15.0 0.5 C B:MOH127 3.7 29.4 1.0 CB B:GLU44 3.7 15.6 0.5 CB B:ILE45 3.8 13.2 1.0 CG1 B:ILE45 3.8 13.1 1.0 CB B:GLU44 3.8 15.6 0.5 C B:GLU44 3.8 14.2 0.5 C B:GLU44 3.8 14.2 0.5 CG B:GLU44 3.9 17.3 0.5 CD1 B:ILE45 3.9 13.4 1.0 CA B:ILE45 4.0 13.3 1.0 O B:ILE45 4.5 14.0 1.0 O B:HOH328 4.6 36.2 1.0 C B:ILE45 4.8 13.5 1.0 O B:MOH127 4.8 28.2 1.0 N B:GLU44 4.9 15.3 0.5 O B:GLU43 4.9 14.7 1.0 N B:GLU44 4.9 15.3 0.5 CE B:LYS115 5.0 11.5 1.0 O B:HOH271 5.0 36.0 1.0

K.E.Tsitsanou, T.Thireou, C.E.Drakou, K.Koussis, M.V.Keramioti, D.D.Leonidas, E.Eliopoulos, K.Iatrou, S.E.Zographos. Anopheles Gambiae Odorant Binding Protein Crystal Complex with the Synthetic Repellent Deet: Implications For Structure-Based Design of Novel Mosquito Repellents. Cell.Mol.Life Sci. V. 69 283 2012.
ISSN: ISSN 1420-682X
PubMed: 21671117
DOI: 10.1007/S00018-011-0745-Z