Zinc 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:

Chlorine

(Cl)

6 atoms

The binding sites of Zinc 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 Zinc atom.
In total 8 binding sites of Zinc where determined in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Ethoxzolamide, PDB code: 5tt3:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 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 Zinc with other atoms in the Zn 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:Zn301 b:36.3 occ:1.00 NE2 A:HIS112 1.9 24.8 1.0 N1 A:EZL303 2.0 29.6 1.0 ND1 A:HIS129 2.1 29.3 1.0 NE2 A:HIS110 2.4 37.8 1.0 CD2 A:HIS112 2.7 29.7 1.0 CE1 A:HIS129 2.8 29.4 1.0 CD2 A:HIS110 2.9 33.5 1.0 CE1 A:HIS112 2.9 30.2 1.0 O1 A:EZL303 3.0 28.3 1.0 S1 A:EZL303 3.0 27.7 1.0 CG A:HIS129 3.3 29.3 1.0 CE1 A:HIS110 3.6 32.9 1.0 OG1 A:THR191 3.7 32.3 1.0 CB A:HIS129 3.8 33.4 1.0 CG A:HIS112 3.8 26.4 1.0 ND1 A:HIS112 3.9 28.2 1.0 NE2 A:HIS129 4.0 28.2 1.0 O2 A:EZL303 4.1 27.3 1.0 CG A:HIS110 4.2 38.5 1.0 C1 A:EZL303 4.2 30.3 1.0 O1 A:GOL304 4.2 36.6 1.0 CD2 A:HIS129 4.2 24.8 1.0 OE1 A:GLU116 4.4 37.2 1.0 ND1 A:HIS110 4.5 33.9 1.0 C1 A:GOL304 4.5 33.1 1.0 N2 A:EZL303 4.9 31.6 1.0

Zinc binding site 2 out of 8 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 Zinc with other atoms in the Zn 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:Zn301 b:50.8 occ:1.00 N1 B:EZL303 1.9 46.5 1.0 NE2 B:HIS112 1.9 45.5 1.0 NE2 B:HIS110 2.2 30.2 1.0 ND1 B:HIS129 2.2 42.6 1.0 CD2 B:HIS110 2.3 38.9 1.0 CE1 B:HIS112 2.9 55.7 1.0 CD2 B:HIS112 2.9 50.5 1.0 O B:HOH415 3.0 45.2 1.0 CE1 B:HIS129 3.1 45.5 1.0 CG B:HIS129 3.2 33.9 1.0 S1 B:EZL303 3.3 45.5 1.0 CE1 B:HIS110 3.5 41.2 1.0 O1 B:EZL303 3.6 62.1 1.0 CB B:HIS129 3.6 37.6 1.0 CG B:HIS110 3.6 40.7 1.0 O2 B:GOL304 3.9 49.1 1.0 OG1 B:THR191 4.0 48.9 1.0 ND1 B:HIS112 4.0 53.4 1.0 CG B:HIS112 4.1 50.8 1.0 ND1 B:HIS110 4.2 35.7 1.0 NE2 B:HIS129 4.2 40.6 1.0 CD2 B:HIS129 4.2 37.8 1.0 C1 B:EZL303 4.3 36.9 1.0 O2 B:EZL303 4.3 45.7 1.0 OE1 B:GLU116 4.3 54.8 1.0 O3 B:GOL304 4.6 45.8 1.0 CB B:HIS110 4.8 42.4 1.0 N2 B:EZL303 4.9 38.6 1.0 C2 B:GOL304 5.0 42.1 1.0 CA B:HIS129 5.0 40.7 1.0

Zinc binding site 3 out of 8 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 Zinc with other atoms in the Zn 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:Zn301 b:21.5 occ:1.00 NE2 C:HIS110 2.0 17.0 1.0 N1 C:EZL303 2.0 17.7 1.0 NE2 C:HIS112 2.0 18.0 1.0 ND1 C:HIS129 2.1 16.9 1.0 CD2 C:HIS110 2.9 15.9 1.0 CD2 C:HIS112 2.9 22.9 1.0 CE1 C:HIS112 3.0 19.8 1.0 CE1 C:HIS129 3.0 17.8 1.0 CE1 C:HIS110 3.0 17.9 1.0 S1 C:EZL303 3.1 22.3 1.0 O1 C:EZL303 3.1 22.0 1.0 CG C:HIS129 3.2 21.8 1.0 CB C:HIS129 3.6 20.1 1.0 OG1 C:THR191 3.9 23.0 1.0 CG C:HIS110 4.0 18.2 1.0 ND1 C:HIS112 4.1 19.1 1.0 CG C:HIS112 4.1 22.5 1.0 ND1 C:HIS110 4.1 18.7 1.0 O2 C:EZL303 4.1 23.3 1.0 O3 C:GOL304 4.1 23.8 1.0 NE2 C:HIS129 4.1 15.5 1.0 OE1 C:GLU116 4.2 27.5 1.0 CD2 C:HIS129 4.2 17.7 1.0 C1 C:EZL303 4.2 21.5 1.0 C3 C:GOL304 4.4 19.0 1.0 N2 C:EZL303 5.0 17.9 1.0 CA C:HIS129 5.0 18.5 1.0

Zinc binding site 4 out of 8 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 Zinc with other atoms in the Zn 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 D:Zn301 b:65.2 occ:0.70 NE2 D:HIS112 1.8 61.3 1.0 ND1 D:HIS129 1.9 63.0 1.0 CE1 D:HIS129 2.1 66.6 1.0 CE1 D:HIS112 2.7 64.3 1.0 NE2 D:HIS110 2.7 61.7 1.0 CD2 D:HIS112 2.7 66.8 1.0 CD2 D:HIS110 3.0 64.2 1.0 CG D:HIS129 3.2 66.3 1.0 NE2 D:HIS129 3.4 65.1 1.0 OG1 D:THR191 3.4 51.0 1.0 ND1 D:HIS112 3.6 63.9 1.0 CG D:HIS112 3.7 68.1 1.0 CD2 D:HIS129 3.9 64.0 1.0 CE1 D:HIS110 4.0 63.4 1.0 OE2 D:GLU116 4.1 64.7 1.0 OE1 D:GLU116 4.1 72.0 1.0 CB D:HIS129 4.1 61.8 1.0 CG D:HIS110 4.4 68.3 1.0 CD D:GLU116 4.4 68.5 1.0 ND1 D:HIS110 4.8 64.9 1.0 CB D:THR191 4.8 52.5 1.0

Zinc binding site 5 out of 8 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 Zinc with other atoms in the Zn 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 E:Zn301 b:19.1 occ:1.00 ND1 E:HIS129 1.9 15.0 1.0 NE2 E:HIS112 2.0 20.0 1.0 N1 E:EZL303 2.0 19.6 1.0 NE2 E:HIS110 2.1 17.1 1.0 CE1 E:HIS129 2.6 19.8 1.0 CE1 E:HIS112 2.8 22.1 1.0 CD2 E:HIS110 3.0 15.5 1.0 CG E:HIS129 3.0 16.6 1.0 CD2 E:HIS112 3.0 18.9 1.0 S1 E:EZL303 3.1 20.7 1.0 O1 E:EZL303 3.1 16.8 1.0 CE1 E:HIS110 3.1 17.2 1.0 CB E:HIS129 3.6 14.9 1.0 NE2 E:HIS129 3.8 17.6 1.0 OG1 E:THR191 3.8 23.1 1.0 ND1 E:HIS112 3.9 21.7 1.0 CD2 E:HIS129 4.0 15.2 1.0 CG E:HIS112 4.1 18.7 1.0 O2 E:GOL304 4.1 37.5 1.0 CG E:HIS110 4.1 17.0 1.0 OE1 E:GLU116 4.2 26.2 1.0 ND1 E:HIS110 4.2 17.8 1.0 O2 E:EZL303 4.2 23.5 1.0 C1 E:EZL303 4.2 27.3 1.0 C3 E:GOL304 4.5 37.0 1.0 C2 E:GOL304 4.7 34.1 1.0 N2 E:EZL303 5.0 22.1 1.0

Zinc binding site 6 out of 8 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 Zinc with other atoms in the Zn 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 F:Zn301 b:46.6 occ:0.90 NE2 F:HIS112 1.8 35.3 1.0 N1 F:EZL302 2.0 37.3 1.0 NE2 F:HIS110 2.2 38.1 1.0 ND1 F:HIS129 2.3 37.0 1.0 CE1 F:HIS112 2.7 42.7 1.0 CD2 F:HIS110 2.8 35.0 1.0 CD2 F:HIS112 2.8 41.6 1.0 CG F:HIS129 3.1 38.5 1.0 S1 F:EZL302 3.2 36.6 1.0 CB F:HIS129 3.2 41.2 1.0 O1 F:EZL302 3.3 50.6 1.0 CE1 F:HIS129 3.4 40.5 1.0 CE1 F:HIS110 3.4 37.0 1.0 OG1 F:THR191 3.7 42.8 1.0 ND1 F:HIS112 3.8 49.3 1.0 CG F:HIS112 3.9 44.4 1.0 CG F:HIS110 4.0 39.9 1.0 O2 F:EZL302 4.1 44.1 1.0 OE1 F:GLU116 4.2 41.4 1.0 CD2 F:HIS129 4.3 37.2 1.0 ND1 F:HIS110 4.3 38.4 1.0 NE2 F:HIS129 4.4 37.0 1.0 C1 F:EZL302 4.5 41.2 1.0 CA F:HIS129 4.6 39.6 1.0 N F:HIS129 4.9 37.8 1.0

Zinc binding site 7 out of 8 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 Zinc with other atoms in the Zn binding site number 7 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:Zn301 b:33.4 occ:1.00 NE2 G:HIS112 1.9 24.2 1.0 ND1 G:HIS129 1.9 31.0 1.0 N1 G:EZL303 2.0 26.5 1.0 NE2 G:HIS110 2.0 35.1 1.0 CE1 G:HIS129 2.5 25.9 1.0 CE1 G:HIS112 2.8 26.8 1.0 CD2 G:HIS112 2.8 32.1 1.0 CD2 G:HIS110 2.9 30.3 1.0 CE1 G:HIS110 3.0 34.1 1.0 S1 G:EZL303 3.1 26.9 1.0 O1 G:EZL303 3.1 27.7 1.0 CG G:HIS129 3.1 30.3 1.0 NE2 G:HIS129 3.7 25.7 1.0 CB G:HIS129 3.8 32.4 1.0 ND1 G:HIS112 3.9 28.1 1.0 OG1 G:THR191 3.9 29.0 1.0 CG G:HIS112 3.9 31.7 1.0 CD2 G:HIS129 4.0 24.6 1.0 CG G:HIS110 4.0 32.6 1.0 O2 G:EZL303 4.1 32.2 1.0 ND1 G:HIS110 4.1 33.1 1.0 OE1 G:GLU116 4.1 37.8 1.0 C1 G:EZL303 4.2 29.7 1.0 N2 G:EZL303 4.9 30.8 1.0

Zinc binding site 8 out of 8 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 Zinc with other atoms in the Zn binding site number 8 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:Zn301 b:31.6 occ:1.00 NE2 H:HIS112 1.9 34.1 1.0 N1 H:EZL303 2.1 26.3 1.0 NE2 H:HIS110 2.1 22.5 1.0 ND1 H:HIS129 2.5 34.3 1.0 CD2 H:HIS110 2.6 27.7 1.0 CE1 H:HIS112 2.7 34.0 1.0 O1 H:EZL303 2.8 32.0 1.0 S1 H:EZL303 3.0 29.5 1.0 CD2 H:HIS112 3.0 33.4 1.0 CE1 H:HIS110 3.4 19.0 1.0 CE1 H:HIS129 3.4 28.8 1.0 CG H:HIS129 3.5 33.1 1.0 CB H:HIS129 3.8 26.2 1.0 ND1 H:HIS112 3.8 36.8 1.0 OG1 H:THR191 3.9 29.1 1.0 CG H:HIS110 3.9 32.1 1.0 O2 H:EZL303 4.0 26.5 1.0 CG H:HIS112 4.0 35.3 1.0 C1 H:EZL303 4.2 30.7 1.0 ND1 H:HIS110 4.2 30.9 1.0 OE1 H:GLU116 4.3 36.0 1.0 NE2 H:HIS129 4.6 28.1 1.0 O1 H:GOL304 4.6 32.9 1.0 CD2 H:HIS129 4.6 30.0 1.0 N2 H:EZL303 4.8 35.0 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