Zinc 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:

Chlorine

(Cl)

6 atoms

The binding sites of Zinc 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 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 Methazolamide, PDB code: 4yha:
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 Methazolamide


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 Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:35.7 occ:0.99 NE2 A:HIS112 1.8 18.4 1.0 N1 A:MZM303 1.9 34.2 1.0 ND1 A:HIS129 1.9 17.1 1.0 NE2 A:HIS110 2.1 19.8 1.0 CE1 A:HIS129 2.6 17.9 1.0 CD2 A:HIS110 2.7 20.9 1.0 CD2 A:HIS112 2.7 18.0 1.0 CE1 A:HIS112 2.9 16.6 1.0 S1 A:MZM303 3.0 23.4 1.0 O1 A:MZM303 3.0 16.5 1.0 CG A:HIS129 3.1 20.2 1.0 CE1 A:HIS110 3.3 22.4 1.0 CB A:HIS129 3.7 24.6 1.0 NE2 A:HIS129 3.8 18.0 1.0 OG1 A:THR191 3.9 21.8 1.0 CG A:HIS112 3.9 20.0 1.0 ND1 A:HIS112 3.9 20.7 1.0 CG A:HIS110 3.9 26.9 1.0 CD2 A:HIS129 4.1 19.1 1.0 C1 A:MZM303 4.1 20.4 1.0 O2 A:MZM303 4.1 21.5 1.0 ND1 A:HIS110 4.2 31.1 1.0 OE1 A:GLU116 4.4 20.4 1.0 S2 A:MZM303 4.7 16.8 1.0 N3 A:MZM303 5.0 21.2 1.0

Zinc binding site 2 out of 8 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 Zinc with other atoms in the Zn 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:Zn301 b:0.3 occ:0.99 NE2 B:HIS112 1.8 35.7 1.0 N1 B:MZM303 1.9 62.3 1.0 CE1 B:HIS112 2.1 28.7 1.0 NE2 B:HIS110 2.2 33.6 1.0 CD2 B:HIS129 2.5 31.1 1.0 CD2 B:HIS110 2.8 29.7 1.0 O1 B:MZM303 2.9 29.8 1.0 S1 B:MZM303 3.0 31.9 1.0 CD2 B:HIS112 3.0 37.8 1.0 CG B:HIS129 3.1 32.3 1.0 CB B:HIS129 3.2 31.7 1.0 ND1 B:HIS112 3.3 32.9 1.0 CE1 B:HIS110 3.3 30.9 1.0 NE2 B:HIS129 3.7 33.1 1.0 CG B:HIS112 3.7 38.1 1.0 O2 B:MZM303 3.9 26.0 1.0 C1 B:MZM303 4.1 30.3 1.0 CG B:HIS110 4.1 27.7 1.0 OG1 B:THR191 4.2 29.2 1.0 ND1 B:HIS110 4.3 27.3 1.0 ND1 B:HIS129 4.3 32.2 1.0 CE1 B:HIS129 4.6 29.5 1.0 S2 B:MZM303 4.6 37.0 1.0 OE1 B:GLU116 4.6 50.7 1.0 CA B:HIS129 4.7 28.8 1.0 O B:HOH456 4.8 27.8 1.0

Zinc binding site 3 out of 8 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 Zinc with other atoms in the Zn 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:Zn301 b:16.1 occ:0.99 N1 C:MZM303 1.8 15.7 1.0 NE2 C:HIS110 1.9 14.6 1.0 ND1 C:HIS129 2.0 15.4 1.0 NE2 C:HIS112 2.0 20.7 1.0 CD2 C:HIS110 2.7 15.3 1.0 CE1 C:HIS129 2.8 16.5 1.0 S1 C:MZM303 2.9 13.5 1.0 O1 C:MZM303 2.9 13.0 1.0 CD2 C:HIS112 2.9 22.2 1.0 CE1 C:HIS112 3.1 20.4 1.0 CE1 C:HIS110 3.1 13.5 1.0 CG C:HIS129 3.1 14.3 1.0 CB C:HIS129 3.6 13.5 1.0 OG1 C:THR191 3.9 18.3 1.0 CG C:HIS110 3.9 14.5 1.0 O2 C:MZM303 4.0 13.6 1.0 NE2 C:HIS129 4.0 16.1 1.0 C1 C:MZM303 4.0 18.0 1.0 ND1 C:HIS110 4.1 13.4 1.0 CG C:HIS112 4.1 21.2 1.0 OE1 C:GLU116 4.1 20.9 1.0 ND1 C:HIS112 4.1 21.7 1.0 CD2 C:HIS129 4.1 14.8 1.0 O3 C:GOL304 4.3 28.5 1.0 S2 C:MZM303 4.7 14.0 1.0 N3 C:MZM303 4.8 16.5 1.0

Zinc binding site 4 out of 8 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 Zinc with other atoms in the Zn 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 D:Zn301 b:62.6 occ:0.99 ND1 D:HIS129 1.8 32.2 1.0 N1 D:MZM302 1.8 51.5 1.0 NE2 D:HIS112 1.9 33.2 1.0 NE2 D:HIS110 2.2 32.7 1.0 CE1 D:HIS129 2.6 32.4 1.0 CD2 D:HIS110 2.6 34.1 1.0 CD2 D:HIS112 2.8 34.5 1.0 CE1 D:HIS112 2.8 37.4 1.0 CG D:HIS129 2.9 37.2 1.0 S1 D:MZM302 3.1 48.0 1.0 O1 D:MZM302 3.2 31.6 1.0 CB D:HIS129 3.4 32.9 1.0 CE1 D:HIS110 3.5 33.6 1.0 OE1 D:GLU116 3.7 25.0 1.0 NE2 D:HIS129 3.7 27.5 1.0 ND1 D:HIS112 3.8 34.3 1.0 CG D:HIS112 3.8 35.6 1.0 CD2 D:HIS129 3.9 28.7 1.0 CG D:HIS110 3.9 36.1 1.0 C1 D:GOL303 4.0 33.5 1.0 OG1 D:THR191 4.0 31.3 1.0 O2 D:MZM302 4.1 54.2 1.0 C1 D:MZM302 4.1 40.5 1.0 ND1 D:HIS110 4.3 35.2 1.0 C2 D:GOL303 4.7 33.2 1.0 S2 D:MZM302 4.8 48.4 1.0 CA D:HIS129 4.9 30.8 1.0 CD D:GLU116 4.9 29.8 1.0

Zinc binding site 5 out of 8 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 Zinc with other atoms in the Zn 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 E:Zn301 b:20.9 occ:0.99 NE2 E:HIS110 1.7 10.0 1.0 N1 E:MZM303 1.8 10.6 1.0 NE2 E:HIS112 2.0 10.4 1.0 ND1 E:HIS129 2.1 10.3 1.0 CE1 E:HIS110 2.7 10.0 1.0 CD2 E:HIS110 2.8 9.9 1.0 CE1 E:HIS129 2.9 10.5 1.0 CD2 E:HIS112 2.9 15.5 1.0 CE1 E:HIS112 3.0 10.6 1.0 S1 E:MZM303 3.0 18.6 1.0 O1 E:MZM303 3.2 12.4 1.0 CG E:HIS129 3.2 10.2 1.0 CB E:HIS129 3.7 10.0 1.0 O1 E:GOL304 3.7 22.7 1.0 OG1 E:THR191 3.8 11.1 1.0 ND1 E:HIS110 3.8 11.7 1.0 CG E:HIS110 3.9 12.6 1.0 CG E:HIS112 4.0 12.1 1.0 NE2 E:HIS129 4.0 10.4 1.0 ND1 E:HIS112 4.0 10.7 1.0 O2 E:MZM303 4.1 13.2 1.0 C1 E:MZM303 4.1 14.5 1.0 OE1 E:GLU116 4.1 15.6 1.0 CD2 E:HIS129 4.2 10.2 1.0 C1 E:GOL304 4.4 19.6 1.0 S2 E:MZM303 4.7 20.5 1.0

Zinc binding site 6 out of 8 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 Zinc with other atoms in the Zn 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 F:Zn301 b:0.8 occ:0.99 NE2 F:HIS110 1.9 45.4 1.0 CE1 F:HIS112 2.0 42.2 1.0 N1 F:MZM302 2.1 73.0 1.0 O1 F:MZM302 2.2 53.3 1.0 CD2 F:HIS110 2.2 50.6 1.0 ND1 F:HIS129 2.4 52.1 1.0 S1 F:MZM302 2.6 48.4 1.0 CB F:HIS129 2.8 46.9 1.0 CG F:HIS129 2.9 47.2 1.0 ND1 F:HIS112 3.0 48.5 1.0 NE2 F:HIS112 3.0 48.9 1.0 CE1 F:HIS110 3.2 45.2 1.0 O2 F:MZM302 3.4 48.4 1.0 OG1 F:THR191 3.5 45.2 1.0 CG F:HIS110 3.6 46.9 1.0 CE1 F:HIS129 3.6 43.6 1.0 ND1 F:HIS110 4.0 46.2 1.0 C1 F:MZM302 4.1 54.2 1.0 CG F:HIS112 4.2 50.9 1.0 CD2 F:HIS112 4.2 52.0 1.0 CD2 F:HIS129 4.2 47.4 1.0 CA F:HIS129 4.2 49.5 1.0 OE2 F:GLU116 4.4 48.5 1.0 NE2 F:HIS129 4.5 37.9 1.0 N F:HIS129 4.6 49.5 1.0 O F:HOH411 4.8 39.7 1.0 O F:HIS129 4.8 59.5 1.0 CB F:HIS110 4.8 49.3 1.0 CB F:THR191 4.8 43.9 1.0 S2 F:MZM302 4.9 64.8 1.0 C F:HIS129 4.9 50.8 1.0

Zinc binding site 7 out of 8 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 Zinc with other atoms in the Zn binding site number 7 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:Zn301 b:33.8 occ:0.99 N1 G:MZM303 1.8 31.1 1.0 ND1 G:HIS129 1.9 29.7 1.0 NE2 G:HIS110 1.9 32.4 1.0 NE2 G:HIS112 2.0 37.0 1.0 CE1 G:HIS129 2.7 28.4 1.0 CD2 G:HIS112 2.8 33.0 1.0 CD2 G:HIS110 2.9 33.5 1.0 S1 G:MZM303 3.0 29.7 1.0 CE1 G:HIS110 3.0 35.0 1.0 CE1 G:HIS112 3.0 32.2 1.0 CG G:HIS129 3.0 29.6 1.0 O1 G:MZM303 3.0 30.0 1.0 CB G:HIS129 3.5 32.7 1.0 O1 G:GOL304 3.7 32.9 1.0 OG1 G:THR191 3.8 34.3 1.0 NE2 G:HIS129 3.9 30.0 1.0 O2 G:MZM303 4.0 28.4 1.0 CG G:HIS112 4.0 30.8 1.0 CG G:HIS110 4.0 34.8 1.0 ND1 G:HIS110 4.0 38.6 1.0 ND1 G:HIS112 4.0 30.7 1.0 CD2 G:HIS129 4.0 28.6 1.0 OE1 G:GLU116 4.1 36.0 1.0 C1 G:MZM303 4.2 45.6 1.0 CA G:HIS129 5.0 31.0 1.0 N3 G:MZM303 5.0 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 Methazolamide


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 Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ H:Zn301 b:29.2 occ:0.99 NE2 H:HIS110 1.7 13.1 1.0 N1 H:MZM303 1.8 27.1 1.0 NE2 H:HIS112 2.0 25.8 1.0 O1 H:MZM303 2.2 29.6 1.0 S1 H:MZM303 2.4 22.9 1.0 CD2 H:HIS110 2.5 23.8 1.0 ND1 H:HIS129 2.6 21.6 1.0 CE1 H:HIS110 2.9 12.5 1.0 CE1 H:HIS112 2.9 24.3 1.0 CD2 H:HIS112 3.1 22.6 1.0 CG H:HIS129 3.5 21.6 1.0 O2 H:MZM303 3.5 26.0 1.0 CE1 H:HIS129 3.6 21.3 1.0 CB H:HIS129 3.6 22.2 1.0 C1 H:MZM303 3.7 43.0 1.0 OG1 H:THR191 3.7 28.8 1.0 CG H:HIS110 3.7 18.7 1.0 ND1 H:HIS110 3.8 25.6 1.0 ND1 H:HIS112 4.0 25.8 1.0 CG H:HIS112 4.2 23.4 1.0 OE1 H:GLU116 4.2 28.7 1.0 S2 H:MZM303 4.5 27.7 1.0 N3 H:MZM303 4.6 37.8 1.0 CD2 H:HIS129 4.6 27.6 1.0 NE2 H:HIS129 4.7 14.9 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