Chlorine in PDB 3cz0: 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: 3cz0 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)	30.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.560, 75.167, 83.798, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 19.2

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 3cz0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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: 3cz0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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:Cl120 b:22.9 occ:1.00 O A:HOH216 2.8 33.5 1.0 O A:HOH215 2.8 30.2 1.0 N A:VAL65 3.1 18.7 1.0 N A:THR92 3.2 18.4 1.0 CA A:PRO91 3.5 19.8 1.0 CB A:PRO91 3.6 20.6 1.0 OG1 A:THR92 3.8 20.3 1.0 CA A:ASN64 3.8 17.4 1.0 CG2 A:THR92 3.8 19.6 1.0 O A:ALA63 3.9 17.9 1.0 C A:PRO91 3.9 19.0 1.0 CB A:VAL65 3.9 19.1 1.0 C A:ASN64 4.0 17.4 1.0 CA A:VAL65 4.0 18.2 1.0 O A:VAL65 4.1 19.7 1.0 CD2 A:LEU90 4.2 22.6 1.0 CB A:THR92 4.2 18.0 1.0 O A:HOH262 4.2 37.8 1.0 O A:HOH163 4.3 35.2 1.0 CA A:THR92 4.3 18.4 1.0 CG2 A:VAL65 4.4 17.5 1.0 C A:VAL65 4.6 19.1 1.0 CB A:ASN64 4.7 16.9 1.0 OD1 A:ASN64 4.7 19.4 1.0 C A:ALA63 4.7 16.7 1.0 N A:ASN64 4.8 17.6 1.0 N A:PRO91 4.8 20.8 1.0 O A:HOH190 4.8 40.7 1.0 CB A:LEU90 4.9 21.1 1.0 CG A:LEU90 5.0 21.6 1.0

Chlorine binding site 2 out of 4 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 A:Cl121 b:16.9 occ:1.00 O A:HOH164 3.1 31.9 1.0 ND1 A:HIS24 3.1 15.8 1.0 O A:HOH204 3.2 28.0 1.0 CB A:CYS47 3.8 16.4 1.0 SG A:CYS47 3.8 16.5 1.0 CB A:HIS24 3.9 18.8 1.0 CG A:HIS24 3.9 18.0 1.0 CA A:HIS24 4.0 19.0 1.0 CB A:PRO43 4.1 17.9 1.0 CE1 A:HIS24 4.2 17.9 1.0 O A:HOH205 4.2 34.5 1.0 O A:HIS24 4.3 20.5 1.0 O A:PRO43 4.3 17.2 1.0 C A:PRO43 4.5 17.6 1.0 C A:HIS24 4.5 19.3 1.0 O A:GLU23 4.6 20.4 1.0 CA A:PRO43 4.9 17.4 1.0 N A:SER44 5.0 17.9 1.0

Chlorine binding site 3 out of 4 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 A:Cl122 b:24.9 occ:1.00 O A:HOH138 2.9 19.0 1.0 O A:HOH185 3.0 13.6 1.0 O A:HOH211 3.2 28.7 1.0 CA A:ASP96 3.8 17.0 1.0 O A:HOH223 3.9 41.5 1.0 O A:SER95 4.3 18.6 1.0 N A:ASN97 4.3 15.5 1.0 C A:ASP96 4.4 15.4 1.0 CB A:ASP96 4.5 18.0 1.0 N A:ASP96 4.6 17.5 1.0 OD1 A:ASN97 4.6 16.9 1.0 O A:HOH187 4.7 25.7 1.0 C A:SER95 4.7 18.6 1.0 NZ A:LYS100 4.8 16.7 1.0

Chlorine binding site 4 out of 4 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 4 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:23.8 occ:1.00 O B:HOH221 2.7 31.5 1.0 N B:THR92 3.1 16.9 1.0 N B:VAL65 3.1 18.5 1.0 CA B:PRO91 3.4 18.2 1.0 OG1 B:THR92 3.6 16.7 1.0 CA B:ASN64 3.7 18.9 1.0 CB B:PRO91 3.7 19.5 1.0 C B:PRO91 3.8 17.1 1.0 CG2 B:THR92 3.9 16.3 1.0 C B:ASN64 3.9 18.6 1.0 CB B:VAL65 4.0 17.8 1.0 CB B:THR92 4.1 15.8 1.0 CA B:VAL65 4.1 18.5 1.0 CD2 B:LEU90 4.1 21.1 1.0 CA B:THR92 4.2 16.5 1.0 CB B:ASN64 4.3 19.8 1.0 O B:VAL65 4.3 17.8 1.0 CG2 B:VAL65 4.4 18.9 1.0 OD1 B:ASN64 4.5 19.8 0.5 O B:ALA63 4.5 18.7 1.0 CB B:LEU90 4.5 20.5 1.0 N B:PRO91 4.7 19.3 1.0 CG B:LEU90 4.7 21.5 1.0 C B:VAL65 4.7 18.2 1.0 CA B:LEU90 4.9 19.9 1.0 CG B:ASN64 4.9 18.8 0.5 CD1 B:LEU90 4.9 24.0 1.0 N B:ASN64 4.9 18.8 1.0 O B:THR92 5.0 17.6 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