Chlorine in PDB 3cz1: Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0

The structure of Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0, PDB code: 3cz1 was solved by M.E.Pesenti, S.Spinelli, V.Bezirard, L.Briand, J.C.Pernollet, M.Tegoni, C.Cambillau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.413, 75.652, 84.101, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 19.8

The structure of Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0 (pdb code 3cz1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0, PDB code: 3cz1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl121 b:47.8 occ:1.00 OE2 A:GLU15 3.0 27.2 1.0 N A:ASP11 3.0 18.3 1.0 CA A:PHE10 3.6 18.8 1.0 C A:PHE10 3.8 18.7 1.0 CD A:GLU15 3.8 21.5 1.0 CB A:ASP11 3.9 17.2 1.0 CG A:GLU15 3.9 17.9 1.0 O A:ASP11 3.9 14.9 1.0 O A:VAL9 3.9 19.4 1.0 CA A:ASP11 4.0 17.1 1.0 CB A:ALA14 4.3 14.5 1.0 CB A:PHE10 4.4 19.2 1.0 C A:ASP11 4.4 15.8 1.0 CD2 A:PHE10 4.4 19.9 0.5 N A:PHE10 4.6 19.1 1.0 C A:VAL9 4.7 18.4 1.0 CG A:PHE10 4.8 19.1 0.5 N A:GLU15 4.9 14.1 1.0

Chlorine binding site 2 out of 3 in the Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl120 b:20.1 occ:1.00 O B:HOH276 2.7 22.9 1.0 N B:THR92 3.1 10.7 1.0 N B:VAL65 3.1 11.6 1.0 CA B:PRO91 3.5 12.8 1.0 OG1 B:THR92 3.7 11.3 1.0 CA B:ASN64 3.7 11.4 1.0 C B:PRO91 3.8 11.8 1.0 CB B:PRO91 3.8 14.1 1.0 CG2 B:THR92 3.8 10.8 1.0 C B:ASN64 3.9 12.0 1.0 CB B:VAL65 4.0 12.0 1.0 CD2 B:LEU90 4.1 14.1 1.0 CB B:THR92 4.1 9.5 1.0 CA B:VAL65 4.1 11.8 1.0 CB B:ASN64 4.2 12.6 1.0 CA B:THR92 4.2 10.7 1.0 O B:VAL65 4.3 13.2 1.0 OD1 B:ASN64 4.4 12.8 0.5 CG2 B:VAL65 4.4 13.2 1.0 O B:ALA63 4.5 11.9 1.0 CB B:LEU90 4.6 13.4 1.0 C B:VAL65 4.7 11.8 1.0 CG B:LEU90 4.7 15.1 1.0 N B:PRO91 4.7 13.1 1.0 CG B:ASN64 4.8 12.8 0.5 N B:ASN64 4.9 11.2 1.0 CD1 B:LEU90 4.9 15.9 1.0 CA B:LEU90 4.9 13.5 1.0

Chlorine binding site 3 out of 3 in the Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dimeric Crystal Structure of A Pheromone Binding Protein From Apis Mellifera in Complex with the N-Butyl Benzene Sulfonamide at pH 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl121 b:12.5 occ:1.00 O B:HOH290 3.1 24.3 1.0 N B:GLY94 3.4 8.7 1.0 CA B:SER93 3.6 9.6 1.0 O B:GLY94 3.7 8.5 1.0 CB B:SER93 3.7 10.7 1.0 CE B:LYS100 4.0 10.2 1.0 C B:SER93 4.1 9.5 1.0 O B:HOH292 4.4 24.9 1.0 C B:GLY94 4.5 8.1 1.0 O B:THR92 4.5 11.7 1.0 CA B:GLY94 4.5 8.3 1.0 NZ B:LYS100 4.6 11.7 1.0 N B:SER93 4.8 9.0 1.0 OG B:SER93 4.9 13.9 1.0

M.E.Pesenti, S.Spinelli, V.Bezirard, L.Briand, J.C.Pernollet, V.Campanacci, M.Tegoni, C.Cambillau. Queen Bee Pheromone Binding Protein pH-Induced Domain Swapping Favors Pheromone Release J.Mol.Biol. V. 390 981 2009.
ISSN: ISSN 0022-2836
PubMed: 19481550
DOI: 10.1016/J.JMB.2009.05.067