Chlorine in PDB 5tt8: Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide, PDB code: 5tt8 was solved by J.K.Modak, A.Roujeinikova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.32 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.240, 134.400, 165.280, 90.00, 90.04, 90.00
R / Rfree (%)	19.8 / 23.1

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide (pdb code 5tt8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide, PDB code: 5tt8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:27.2 occ:1.00 CG A:MET115 3.2 46.6 1.0 OG A:SER127 3.4 37.4 1.0 CB A:SER127 3.4 33.0 1.0 N A:PHE117 3.4 41.2 1.0 NE2 A:HIS129 3.5 34.2 1.0 N A:GLU116 3.6 45.8 1.0 CB A:PHE117 3.9 39.0 1.0 CB A:ALA143 4.0 30.5 1.0 CE A:MET115 4.0 39.9 1.0 SD A:MET115 4.2 42.1 1.0 CD2 A:PHE117 4.2 36.9 1.0 CD2 A:HIS129 4.2 33.1 1.0 CA A:PHE117 4.2 39.3 1.0 CA A:GLU116 4.3 46.3 1.0 CB A:MET115 4.3 50.1 1.0 C A:MET115 4.3 43.4 1.0 CB A:GLU116 4.3 44.3 1.0 C A:GLU116 4.3 43.2 1.0 CA A:MET115 4.4 42.9 1.0 CE1 A:HIS129 4.5 28.7 1.0 CG A:PHE117 4.6 40.7 1.0 O A:PHE117 4.7 45.9 1.0 CA A:SER127 4.9 36.9 1.0 C A:PHE117 5.0 44.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:32.1 occ:1.00 NE2 B:HIS129 2.8 24.8 1.0 OG B:SER127 3.4 36.6 1.0 N B:PHE117 3.6 38.5 1.0 CB B:SER127 3.6 29.9 1.0 CB B:ALA143 3.7 27.1 1.0 CE1 B:HIS129 3.7 30.1 1.0 CD2 B:PHE117 3.8 33.7 1.0 CD2 B:HIS129 3.8 27.7 1.0 CB B:PHE117 3.8 35.7 1.0 N B:GLU116 3.9 37.2 1.0 CG B:MET115 4.1 34.3 1.0 CG B:PHE117 4.3 35.4 1.0 CA B:PHE117 4.3 32.6 1.0 CB B:GLU116 4.4 31.7 1.0 CA B:GLU116 4.4 38.1 1.0 C B:GLU116 4.5 43.0 1.0 C B:MET115 4.7 36.4 1.0 O B:PHE117 4.8 35.5 1.0 CA B:MET115 4.8 39.5 1.0 ND1 B:HIS129 4.8 34.2 1.0 CE2 B:PHE117 4.9 34.1 1.0 CA B:ALA143 4.9 24.9 1.0 CB B:MET115 4.9 33.9 1.0 CG B:HIS129 4.9 34.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:27.9 occ:1.00 NE2 C:HIS129 2.9 18.6 1.0 OG C:SER127 3.0 25.1 1.0 N C:GLU116 3.4 26.4 1.0 CG C:MET115 3.4 24.6 1.0 CB C:SER127 3.4 24.9 1.0 N C:PHE117 3.6 24.1 1.0 CE1 C:HIS129 3.6 17.7 1.0 CD2 C:HIS129 3.7 17.2 1.0 C C:MET115 4.2 28.0 1.0 CA C:GLU116 4.2 25.4 1.0 CB C:GLU116 4.3 24.5 1.0 CA C:MET115 4.3 26.2 1.0 CB C:ALA143 4.3 13.2 1.0 CB C:PHE117 4.3 23.4 1.0 CB C:MET115 4.3 24.0 1.0 CD2 C:PHE117 4.4 22.9 1.0 CE C:MET115 4.4 28.6 1.0 C C:GLU116 4.4 25.1 1.0 SD C:MET115 4.5 28.5 1.0 CA C:PHE117 4.6 24.4 1.0 ND1 C:HIS129 4.7 20.3 1.0 CG C:HIS129 4.8 18.3 1.0 CD2 C:HIS112 4.8 18.8 1.0 CG C:PHE117 4.9 20.3 1.0 CG C:GLU116 4.9 22.5 1.0 CA C:SER127 4.9 24.3 1.0 O C:PHE117 4.9 30.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Benzolamide within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:26.0 occ:1.00 N E:PHE117 3.0 22.3 1.0 N E:GLU116 3.1 26.9 1.0 OG E:SER127 3.2 30.0 1.0 NE2 E:HIS129 3.5 22.7 1.0 CG E:MET115 3.5 23.1 1.0 CB E:SER127 3.6 24.7 1.0 CB E:GLU116 3.6 28.5 1.0 CA E:GLU116 3.7 22.7 1.0 CB E:PHE117 3.7 27.1 1.0 C E:GLU116 3.8 23.2 1.0 CD2 E:PHE117 3.8 20.6 1.0 CB E:ALA143 3.9 22.1 1.0 CA E:PHE117 4.0 24.4 1.0 C E:MET115 4.1 26.2 1.0 CG E:PHE117 4.2 24.8 1.0 CE E:MET115 4.2 27.4 1.0 CD2 E:HIS129 4.4 25.0 1.0 CA E:MET115 4.4 22.9 1.0 CE1 E:HIS129 4.4 22.2 1.0 CG E:GLU116 4.5 19.4 1.0 CB E:MET115 4.5 23.0 1.0 SD E:MET115 4.6 29.8 1.0 O E:PHE117 4.8 29.2 1.0 C E:PHE117 4.9 24.9 1.0 CA E:ALA143 4.9 17.6 1.0 CE2 E:PHE117 4.9 18.6 1.0

J.K.Modak, Y.C.Liu, C.T.Supuran, A.Roujeinikova. Structure-Activity Relationship For Sulfonamide Inhibition of Helicobacter Pylori Alpha-Carbonic Anhydrase. J. Med. Chem. V. 59 11098 2016.
ISSN: ISSN 1520-4804
PubMed: 28002963
DOI: 10.1021/ACS.JMEDCHEM.6B01333