Chlorine in PDB 4yha: Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide, PDB code: 4yha was solved by A.Roujeinikova, J.K.Modak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.450, 135.650, 166.580, 90.00, 90.05, 90.00
R / Rfree (%)	20.8 / 24.5

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide 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 Methazolamide (pdb code 4yha). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide, PDB code: 4yha:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide


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 Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.9 occ:1.00 N A:GLU116 3.1 28.8 1.0 N A:PHE117 3.2 21.2 1.0 OG A:SER127 3.3 24.9 1.0 CG A:MET115 3.3 34.1 1.0 NE2 A:HIS129 3.3 18.0 1.0 CB A:SER127 3.5 28.8 1.0 CA A:GLU116 3.8 26.8 1.0 CB A:GLU116 3.9 26.0 1.0 C A:GLU116 3.9 24.9 1.0 C A:MET115 4.0 28.9 1.0 CE A:MET115 4.1 23.1 1.0 CB A:PHE117 4.1 19.1 1.0 CD2 A:PHE117 4.2 20.6 1.0 CA A:PHE117 4.2 24.6 1.0 CE1 A:HIS129 4.2 17.9 1.0 CA A:MET115 4.3 32.4 1.0 CD2 A:HIS129 4.3 19.1 1.0 CB A:ALA143 4.3 24.8 1.0 CB A:MET115 4.3 31.3 1.0 SD A:MET115 4.5 20.7 1.0 CG A:PHE117 4.6 20.2 1.0 O A:PHE117 4.7 31.3 1.0 C A:PHE117 5.0 25.1 1.0 CG A:GLU116 5.0 26.8 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide


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 Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:29.8 occ:1.00 N B:PHE117 2.7 36.5 1.0 N B:GLU116 3.0 47.2 1.0 CG B:MET115 3.0 54.3 1.0 CB B:PHE117 3.5 32.3 1.0 CE B:MET115 3.5 54.7 1.0 OG B:SER127 3.5 35.2 1.0 C B:GLU116 3.6 34.4 1.0 CA B:GLU116 3.6 39.4 1.0 CA B:PHE117 3.6 34.7 1.0 CD2 B:PHE117 3.7 22.8 1.0 CE1 B:HIS129 3.8 29.5 1.0 CB B:GLU116 3.8 37.6 1.0 C B:MET115 3.9 46.7 1.0 CB B:SER127 4.1 36.4 1.0 CG B:PHE117 4.1 23.0 1.0 CB B:ALA143 4.1 28.1 1.0 SD B:MET115 4.1 80.1 1.0 NE2 B:HIS129 4.1 33.1 1.0 O B:PHE117 4.1 38.2 1.0 CA B:MET115 4.1 45.4 1.0 CB B:MET115 4.1 50.9 1.0 C B:PHE117 4.4 34.1 1.0 NH1 B:ARG124 4.5 58.7 1.0 O B:GLU116 4.7 34.2 1.0 CE2 B:PHE117 4.9 24.4 1.0 CG B:GLU116 4.9 41.6 1.0 O B:MET115 4.9 51.0 1.0 ND1 B:HIS129 5.0 32.2 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide


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 Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:19.0 occ:1.00 OG C:SER127 3.2 25.1 1.0 CG C:MET115 3.2 21.0 1.0 N C:GLU116 3.2 21.8 1.0 N C:PHE117 3.3 18.6 1.0 NE2 C:HIS129 3.4 16.1 1.0 CB C:SER127 3.6 21.7 1.0 CE C:MET115 3.7 17.6 1.0 CB C:GLU116 3.8 21.2 1.0 CA C:GLU116 3.9 21.1 1.0 CD2 C:PHE117 3.9 14.1 1.0 CB C:ALA143 4.0 12.9 1.0 CB C:PHE117 4.0 15.2 1.0 C C:GLU116 4.1 21.4 1.0 C C:MET115 4.1 22.2 1.0 CD2 C:HIS129 4.2 14.8 1.0 CA C:PHE117 4.2 19.8 1.0 SD C:MET115 4.3 20.0 1.0 CA C:MET115 4.3 22.7 1.0 CB C:MET115 4.3 22.1 1.0 CE1 C:HIS129 4.3 16.5 1.0 CG C:PHE117 4.4 14.2 1.0 O C:PHE117 4.7 18.0 1.0 CG C:GLU116 4.7 22.6 1.0 CE2 C:PHE117 4.9 13.2 1.0 OE1 C:GLU116 4.9 20.9 1.0 C C:PHE117 5.0 16.9 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide


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 Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:10.8 occ:1.00 NE2 E:HIS129 3.0 10.4 1.0 OG E:SER127 3.2 10.6 1.0 N E:PHE117 3.4 12.2 1.0 N E:GLU116 3.6 11.5 1.0 CB E:SER127 3.7 10.6 1.0 CG E:MET115 3.7 11.3 1.0 CD2 E:PHE117 3.7 11.3 1.0 CB E:ALA143 3.8 10.4 1.0 CB E:GLU116 3.8 11.5 1.0 CD2 E:HIS129 3.9 10.2 1.0 CE1 E:HIS129 4.0 10.5 1.0 CA E:GLU116 4.1 11.8 1.0 CE E:MET115 4.1 11.6 1.0 CB E:PHE117 4.1 11.6 1.0 C E:GLU116 4.3 11.9 1.0 CA E:PHE117 4.4 13.1 1.0 CG E:PHE117 4.4 11.6 1.0 C E:MET115 4.5 11.7 1.0 CE2 E:PHE117 4.6 11.4 1.0 CA E:MET115 4.7 11.7 1.0 CB E:MET115 4.7 11.5 1.0 SD E:MET115 4.7 15.5 1.0 CG E:GLU116 4.8 20.0 1.0 OE1 E:GLU116 4.8 15.6 1.0 O E:PHE117 4.9 11.9 1.0 CA E:ALA143 5.0 14.5 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:33.2 occ:1.00 NE2 G:HIS129 3.3 30.0 1.0 CB G:ALA143 3.4 26.1 1.0 OG G:SER127 3.4 31.2 1.0 CD2 G:PHE117 3.6 23.6 1.0 CG G:MET115 3.7 33.9 1.0 N G:PHE117 3.7 29.6 1.0 CB G:SER127 3.7 31.1 1.0 CE G:MET115 3.7 27.7 1.0 N G:GLU116 3.8 31.6 1.0 CD2 G:HIS129 3.9 28.6 1.0 CB G:PHE117 4.2 22.6 1.0 CB G:GLU116 4.3 30.6 1.0 CE1 G:HIS129 4.4 28.4 1.0 CG G:PHE117 4.4 28.9 1.0 CA G:GLU116 4.4 35.3 1.0 CE2 G:PHE117 4.5 23.7 1.0 CA G:PHE117 4.5 27.6 1.0 C G:GLU116 4.6 35.1 1.0 SD G:MET115 4.6 41.2 1.0 CA G:ALA143 4.6 26.8 1.0 C G:MET115 4.7 26.6 1.0 CB G:MET115 4.9 36.3 1.0 CA G:MET115 4.9 35.5 1.0 O G:PHE117 4.9 38.5 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl302 b:36.5 occ:1.00 NE2 H:HIS129 2.4 14.9 1.0 OG H:SER127 2.7 15.4 1.0 CB H:SER127 3.2 15.4 1.0 CE1 H:HIS129 3.3 21.3 1.0 CD2 H:HIS129 3.3 27.6 1.0 CG H:MET115 3.7 27.6 1.0 N H:GLU116 3.7 22.9 1.0 CB H:ALA143 3.8 29.9 1.0 N H:PHE117 4.0 27.1 1.0 CE H:MET115 4.0 23.9 1.0 CD2 H:PHE117 4.1 29.6 1.0 CB H:GLU116 4.3 24.1 1.0 ND1 H:HIS129 4.4 21.6 1.0 CA H:GLU116 4.4 25.6 1.0 CG H:HIS129 4.4 21.6 1.0 CB H:PHE117 4.6 31.4 1.0 CA H:SER127 4.6 23.0 1.0 C H:MET115 4.6 24.7 1.0 CA H:MET115 4.7 25.4 1.0 SD H:MET115 4.7 24.0 1.0 CB H:MET115 4.7 26.1 1.0 C H:GLU116 4.7 26.4 1.0 CA H:ALA143 4.8 24.3 1.0 CG H:PHE117 4.9 30.8 1.0 CA H:PHE117 4.9 31.5 1.0

J.K.Modakh, Y.C.Liu, M.A.Machuca, C.T.Supuran, A.Roujeinikova. Structural Basis For the Inhibition of Helicobacter Pylori Alpha-Carbonic Anhydrase By Sulfonamides. Plos One V. 10 27149 2015.
ISSN: ESSN 1932-6203
PubMed: 26010545
DOI: 10.1371/JOURNAL.PONE.0127149