Chlorine in PDB 5tt3: Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Ethoxzolamide

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Ethoxzolamide, PDB code: 5tt3 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)	39.89 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.980, 138.860, 168.180, 90.00, 90.04, 90.00
R / Rfree (%)	20.2 / 24

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Ethoxzolamide 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 Ethoxzolamide (pdb code 5tt3). 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 Ethoxzolamide, PDB code: 5tt3:
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 Ethoxzolamide


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 Ethoxzolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:38.2 occ:1.00 N A:GLU116 2.9 32.0 1.0 NE2 A:HIS129 3.0 28.2 1.0 N A:PHE117 3.1 30.1 1.0 OG A:SER127 3.3 36.1 1.0 CA A:GLU116 3.5 34.3 1.0 CB A:GLU116 3.5 35.9 1.0 CG A:MET115 3.6 35.7 1.0 CB A:SER127 3.7 34.1 1.0 C A:GLU116 3.7 34.5 1.0 CD2 A:PHE117 3.8 32.0 1.0 CE1 A:HIS129 3.9 29.4 1.0 C A:MET115 3.9 37.6 1.0 CD2 A:HIS129 4.0 24.8 1.0 CB A:ALA143 4.1 28.6 1.0 CB A:PHE117 4.2 28.2 1.0 CA A:PHE117 4.2 33.0 1.0 CE A:MET115 4.3 32.6 1.0 CA A:MET115 4.3 38.5 1.0 CG A:GLU116 4.4 36.2 1.0 CG A:PHE117 4.5 29.5 1.0 CB A:MET115 4.5 40.9 1.0 O A:PHE117 4.8 35.5 1.0 CE2 A:PHE117 4.8 25.6 1.0 SD A:MET115 4.8 32.3 1.0 O A:MET115 4.9 36.9 1.0 O A:GLU116 4.9 40.9 1.0 OE1 A:GLU116 5.0 37.2 1.0

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


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 Ethoxzolamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:46.9 occ:1.00 O B:HOH422 2.3 31.1 1.0 NE2 B:HIS129 2.4 40.6 1.0 CD2 B:HIS129 3.1 37.8 1.0 CB B:SER127 3.1 47.2 1.0 OG B:SER127 3.5 42.4 1.0 CB B:ALA143 3.5 36.0 1.0 CE1 B:HIS129 3.6 45.5 1.0 O B:HOH402 3.7 45.4 1.0 CG B:HIS129 4.3 33.9 1.0 CA B:ALA143 4.4 36.8 1.0 N B:GLU116 4.4 55.3 1.0 O B:ALA128 4.4 46.9 1.0 CD2 B:PHE117 4.5 35.1 1.0 CA B:SER127 4.5 47.6 1.0 ND1 B:HIS129 4.5 42.6 1.0 OE1 B:GLU116 4.6 54.8 1.0 N B:ALA128 4.6 41.4 1.0 CB B:GLU116 4.7 45.9 1.0 CD2 B:HIS112 4.7 50.5 1.0 N B:ILE144 4.7 46.7 1.0 CG B:MET115 4.7 50.9 1.0 C B:SER127 4.8 44.0 1.0 N B:PHE117 4.8 43.5 1.0 C B:ALA143 4.8 46.5 1.0 CZ3 B:TRP201 4.9 31.8 1.0 C B:ALA128 4.9 46.6 1.0

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


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 Ethoxzolamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:23.4 occ:1.00 NE2 C:HIS129 3.0 15.5 1.0 OG C:SER127 3.0 22.4 1.0 CG C:MET115 3.3 23.4 1.0 N C:GLU116 3.3 26.6 1.0 N C:PHE117 3.4 22.3 1.0 CB C:SER127 3.5 21.5 1.0 CE C:MET115 3.9 20.1 1.0 CD2 C:HIS129 3.9 17.7 1.0 CA C:GLU116 4.0 19.1 1.0 CE1 C:HIS129 4.0 17.8 1.0 CB C:GLU116 4.0 19.7 1.0 C C:MET115 4.1 26.1 1.0 CD2 C:PHE117 4.1 15.9 1.0 CB C:ALA143 4.1 14.8 1.0 CB C:PHE117 4.2 17.1 1.0 C C:GLU116 4.2 25.1 1.0 CA C:MET115 4.2 21.3 1.0 CB C:MET115 4.3 20.8 1.0 CA C:PHE117 4.3 21.2 1.0 SD C:MET115 4.3 34.7 1.0 CG C:PHE117 4.7 13.4 1.0 O C:PHE117 4.7 27.8 1.0 CG C:GLU116 4.8 24.6 1.0 CA C:SER127 5.0 17.1 1.0

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


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 Ethoxzolamide within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:22.6 occ:1.00 NE2 E:HIS129 3.2 17.6 1.0 OG E:SER127 3.2 17.6 1.0 N E:PHE117 3.4 20.5 1.0 N E:GLU116 3.5 24.4 1.0 CG E:MET115 3.6 22.3 1.0 CB E:ALA143 3.7 14.7 1.0 CB E:SER127 3.7 13.0 1.0 CD2 E:PHE117 3.8 15.1 1.0 CB E:GLU116 3.9 20.0 1.0 CD2 E:HIS129 3.9 15.2 1.0 CA E:GLU116 4.0 19.8 1.0 CB E:PHE117 4.2 16.5 1.0 C E:GLU116 4.2 21.0 1.0 CE1 E:HIS129 4.3 19.8 1.0 CE E:MET115 4.3 14.2 1.0 C E:MET115 4.4 26.0 1.0 CA E:PHE117 4.4 19.3 1.0 CG E:PHE117 4.5 17.3 1.0 CA E:MET115 4.6 21.0 1.0 CB E:MET115 4.7 18.4 1.0 CG E:GLU116 4.7 23.8 1.0 CE2 E:PHE117 4.7 14.9 1.0 SD E:MET115 4.8 20.3 1.0 CA E:ALA143 4.9 19.3 1.0 OE1 E:GLU116 4.9 26.2 1.0 O E:PHE117 5.0 27.4 1.0

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


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 Ethoxzolamide within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:30.8 occ:1.00 OG G:SER127 3.1 32.0 1.0 CG G:MET115 3.3 34.7 1.0 CB G:SER127 3.4 31.1 1.0 NE2 G:HIS129 3.5 25.7 1.0 N G:GLU116 3.6 34.5 1.0 N G:PHE117 3.7 26.3 1.0 CE G:MET115 3.7 26.8 1.0 CD2 G:PHE117 3.9 27.1 1.0 CB G:ALA143 4.1 26.4 1.0 CD2 G:HIS129 4.2 24.6 1.0 CB G:GLU116 4.2 26.9 1.0 CB G:PHE117 4.2 25.0 1.0 CA G:GLU116 4.3 29.7 1.0 SD G:MET115 4.4 34.1 1.0 C G:MET115 4.4 35.0 1.0 CB G:MET115 4.4 37.0 1.0 CA G:MET115 4.5 32.4 1.0 C G:GLU116 4.5 28.1 1.0 CA G:PHE117 4.5 28.8 1.0 CG G:PHE117 4.6 29.7 1.0 CE1 G:HIS129 4.6 25.9 1.0 CA G:SER127 4.9 28.3 1.0 CE2 G:PHE117 4.9 21.9 1.0 CG G:GLU116 5.0 29.0 1.0

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


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 Ethoxzolamide within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl302 b:33.0 occ:1.00 NE2 H:HIS129 2.7 28.1 1.0 N H:GLU116 3.2 42.1 1.0 N H:PHE117 3.3 36.9 1.0 CE1 H:HIS129 3.3 28.8 1.0 OG H:SER127 3.5 39.8 1.0 CG H:MET115 3.6 40.2 1.0 CD2 H:PHE117 3.6 34.1 1.0 CB H:GLU116 3.7 34.5 1.0 CA H:GLU116 3.8 38.6 1.0 CD2 H:HIS129 3.9 30.0 1.0 CB H:SER127 3.9 32.5 1.0 C H:GLU116 4.0 39.8 1.0 CB H:PHE117 4.2 37.3 1.0 C H:MET115 4.2 46.1 1.0 CE H:MET115 4.3 37.6 1.0 CA H:PHE117 4.3 36.7 1.0 CB H:ALA143 4.3 42.8 1.0 CG H:PHE117 4.3 35.3 1.0 CA H:MET115 4.5 40.8 1.0 CE2 H:PHE117 4.5 29.2 1.0 CG H:GLU116 4.5 35.3 1.0 ND1 H:HIS129 4.6 34.3 1.0 CB H:MET115 4.6 37.9 1.0 SD H:MET115 4.8 39.8 1.0 CG H:HIS129 4.9 33.1 1.0 OE1 H:GLU116 4.9 36.0 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