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Zinc in PDB 5tuo: Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.

Enzymatic activity of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.

All present enzymatic activity of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor., PDB code: 5tuo 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) 29.91 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.840, 136.920, 166.270, 90.00, 90.04, 90.00
R / Rfree (%) 22.7 / 27.2

Other elements in 5tuo:

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. also contains other interesting chemical elements:

Chlorine (Cl) 7 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. (pdb code 5tuo). 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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor., PDB code: 5tuo:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 in 5tuo

Go back to Zinc Binding Sites List in 5tuo
Zinc binding site 1 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:32.5
occ:1.00
 NE2 A:HIS112 2.1 29.8 1.0
NE2 A:HIS110 2.1 29.6 1.0
ND1 A:HIS129 2.2 28.3 1.0
N1 A:1SA303 2.2 23.2 0.9
CD2 A:HIS110 2.9 29.4 1.0
CD2 A:HIS112 2.9 30.5 1.0
CE1 A:HIS129 3.0 28.9 1.0
CE1 A:HIS112 3.1 31.6 1.0
CE1 A:HIS110 3.2 31.5 1.0
CG A:HIS129 3.3 32.5 1.0
S1 A:1SA303 3.5 46.2 0.9
C1 A:1SA303 3.5 43.3 0.9
OG1 A:THR191 3.7 32.8 1.0
CB A:HIS129 3.8 33.1 1.0
S2 A:1SA303 3.8 42.6 0.9
CG A:HIS112 4.0 30.4 1.0
ND1 A:HIS112 4.1 31.7 1.0
CG A:HIS110 4.1 32.0 1.0
O1 A:1SA303 4.1 36.8 0.9
OE1 A:GLU116 4.2 33.7 1.0
NE2 A:HIS129 4.2 27.8 1.0
ND1 A:HIS110 4.2 26.4 1.0
N2 A:1SA303 4.3 45.9 0.9
CD2 A:HIS129 4.3 30.1 1.0
O2 A:1SA303 4.4 36.3 0.9
C2 A:1SA303 4.9 39.0 0.9
N3 A:1SA303 4.9 41.3 0.9

Zinc binding site 2 out of 8 in 5tuo

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Zinc binding site 2 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:32.5
occ:0.93
 NE2 B:HIS110 2.0 38.2 1.0
N1 B:1SA303 2.0 42.6 0.9
NE2 B:HIS112 2.0 40.2 1.0
ND1 B:HIS129 2.1 32.0 1.0
CD2 B:HIS110 2.6 39.6 1.0
O1 B:1SA303 2.8 37.6 0.9
CE1 B:HIS129 2.9 33.7 1.0
CD2 B:HIS112 2.9 42.1 1.0
CE1 B:HIS112 3.0 40.8 1.0
S1 B:1SA303 3.1 42.8 0.9
CE1 B:HIS110 3.2 47.1 1.0
CG B:HIS129 3.2 32.1 1.0
CB B:HIS129 3.7 34.0 1.0
CG B:HIS110 3.9 44.3 1.0
OG1 B:THR191 4.0 45.0 1.0
CG B:HIS112 4.1 42.6 1.0
ND1 B:HIS112 4.1 40.9 1.0
NE2 B:HIS129 4.1 32.0 1.0
C1 B:1SA303 4.1 41.7 0.9
ND1 B:HIS110 4.1 43.5 1.0
O2 B:1SA303 4.1 43.8 0.9
OE1 B:GLU116 4.2 43.3 1.0
CD2 B:HIS129 4.3 30.5 1.0
S2 B:1SA303 4.5 58.4 0.9
O B:HOH412 4.8 32.4 1.0
CD B:GLU116 5.0 45.5 1.0

Zinc binding site 3 out of 8 in 5tuo

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Zinc binding site 3 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:34.8
occ:1.00
 NE2 C:HIS112 1.9 33.4 1.0
ND1 C:HIS129 1.9 37.1 1.0
NE2 C:HIS110 2.0 32.3 1.0
N1 C:1SA303 2.1 28.9 1.0
CE1 C:HIS129 2.7 34.6 1.0
CD2 C:HIS110 2.7 32.3 1.0
CE1 C:HIS112 2.8 33.3 1.0
CD2 C:HIS112 2.9 35.9 1.0
CG C:HIS129 3.1 34.5 1.0
CE1 C:HIS110 3.1 39.1 1.0
S1 C:1SA303 3.5 47.9 1.0
CB C:HIS129 3.7 34.8 1.0
NE2 C:HIS129 3.8 34.8 1.0
O1 C:1SA303 3.8 40.2 1.0
ND1 C:HIS112 3.9 32.8 1.0
OG1 C:THR191 3.9 35.6 1.0
CG C:HIS112 4.0 31.1 1.0
CG C:HIS110 4.0 35.2 1.0
C1 C:1SA303 4.0 47.3 1.0
CD2 C:HIS129 4.0 37.8 1.0
ND1 C:HIS110 4.1 34.6 1.0
OE1 C:GLU116 4.4 33.6 1.0
O2 C:1SA303 4.5 46.3 1.0
N2 C:1SA303 4.6 44.4 1.0
S2 C:1SA303 4.9 59.8 1.0

Zinc binding site 4 out of 8 in 5tuo

Go back to Zinc Binding Sites List in 5tuo
Zinc binding site 4 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:46.9
occ:0.97
 N1 D:1SA303 1.9 43.8 0.9
NE2 D:HIS110 2.1 51.3 1.0
NE2 D:HIS112 2.3 52.9 1.0
ND1 D:HIS129 2.4 41.7 1.0
CD2 D:HIS110 2.8 50.9 1.0
CD2 D:HIS112 3.0 51.4 1.0
CE1 D:HIS110 3.2 53.5 1.0
S1 D:1SA303 3.3 54.6 0.9
CE1 D:HIS129 3.4 44.1 1.0
CE1 D:HIS112 3.4 60.7 1.0
CG D:HIS129 3.4 43.9 1.0
CB D:HIS129 3.7 44.6 1.0
C1 D:1SA303 3.7 58.7 0.9
OG1 D:THR191 3.7 54.6 1.0
O1 D:1SA303 3.7 48.1 0.9
CG D:HIS110 4.0 48.6 1.0
ND1 D:HIS110 4.2 46.3 1.0
CG D:HIS112 4.2 58.7 1.0
N2 D:1SA303 4.2 55.3 0.9
O2 D:1SA303 4.3 50.3 0.9
ND1 D:HIS112 4.3 62.5 1.0
NE2 D:HIS129 4.5 38.5 1.0
CD2 D:HIS129 4.6 45.5 1.0
OE2 D:GLU116 4.6 51.9 1.0
S2 D:1SA303 4.7 70.3 0.9

Zinc binding site 5 out of 8 in 5tuo

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Zinc binding site 5 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn301

b:34.6
occ:1.00
 N1 E:1SA303 2.1 36.5 0.8
ND1 E:HIS129 2.1 36.2 1.0
NE2 E:HIS110 2.1 27.8 1.0
NE2 E:HIS112 2.2 46.7 1.0
CD2 E:HIS110 2.8 24.9 1.0
CE1 E:HIS129 2.9 38.1 1.0
CD2 E:HIS112 3.0 48.5 1.0
O1 E:1SA303 3.1 38.6 0.8
S1 E:1SA303 3.2 45.3 0.8
CG E:HIS129 3.2 38.6 1.0
CE1 E:HIS110 3.2 38.3 1.0
CE1 E:HIS112 3.3 48.1 1.0
CB E:HIS129 3.7 37.7 1.0
C1 E:1SA303 3.9 40.0 0.8
OG1 E:THR191 4.0 34.8 1.0
NE2 E:HIS129 4.0 37.2 1.0
CG E:HIS110 4.1 32.4 1.0
CG E:HIS112 4.2 46.2 1.0
CD2 E:HIS129 4.2 38.3 1.0
ND1 E:HIS110 4.2 42.5 1.0
OE2 E:GLU116 4.2 51.1 1.0
ND1 E:HIS112 4.3 52.9 1.0
O2 E:1SA303 4.4 45.8 0.8
O E:HOH405 4.5 30.5 1.0
S2 E:1SA303 4.7 64.8 0.8
N2 E:1SA303 4.8 43.9 0.8

Zinc binding site 6 out of 8 in 5tuo

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Zinc binding site 6 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn301

b:59.1
occ:0.79
 ND1 F:HIS129 1.8 57.4 1.0
NE2 F:HIS110 1.8 62.5 1.0
N1 F:1SA302 2.0 56.1 0.9
CD2 F:HIS110 2.3 67.3 1.0
NE2 F:HIS112 2.5 65.3 1.0
CE1 F:HIS129 2.6 62.9 1.0
CG F:HIS129 2.8 58.7 1.0
O1 F:1SA302 3.0 55.9 0.9
CD2 F:HIS112 3.0 70.5 1.0
CE1 F:HIS110 3.1 59.0 1.0
S1 F:1SA302 3.1 54.5 0.9
CB F:HIS129 3.4 56.6 1.0
CG F:HIS110 3.6 65.8 1.0
NE2 F:HIS129 3.7 66.8 1.0
CE1 F:HIS112 3.8 77.3 1.0
CD2 F:HIS129 3.8 58.5 1.0
ND1 F:HIS110 3.9 62.2 1.0
O2 F:1SA302 4.1 54.7 0.9
C1 F:1SA302 4.3 55.3 0.9
CG F:HIS112 4.4 80.2 1.0
OG1 F:THR191 4.4 61.5 1.0
OE2 F:GLU116 4.5 79.5 1.0
OE1 F:GLU116 4.6 71.1 1.0
ND1 F:HIS112 4.7 80.1 1.0
CA F:HIS129 4.8 60.7 1.0
CD F:GLU116 4.9 70.7 1.0
CB F:HIS110 4.9 66.7 1.0

Zinc binding site 7 out of 8 in 5tuo

Go back to Zinc Binding Sites List in 5tuo
Zinc binding site 7 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Zn301

b:30.1
occ:0.95
 ND1 G:HIS129 2.0 28.3 1.0
N1 G:1SA303 2.1 36.8 1.0
NE2 G:HIS110 2.2 29.6 1.0
NE2 G:HIS112 2.3 31.7 1.0
CD2 G:HIS112 2.8 29.0 1.0
CD2 G:HIS110 2.9 33.7 1.0
CE1 G:HIS129 3.0 29.8 1.0
O1 G:1SA303 3.0 35.4 1.0
CG G:HIS129 3.0 29.5 1.0
S1 G:1SA303 3.2 38.4 1.0
CE1 G:HIS110 3.3 35.4 1.0
CB G:HIS129 3.4 31.8 1.0
CE1 G:HIS112 3.5 32.6 1.0
NE2 G:HIS129 4.1 33.3 1.0
CD2 G:HIS129 4.1 33.3 1.0
O2 G:1SA303 4.1 37.5 1.0
CG G:HIS112 4.1 32.9 1.0
CG G:HIS110 4.1 34.5 1.0
OG1 G:THR191 4.2 34.5 1.0
ND1 G:HIS110 4.3 33.0 1.0
C1 G:1SA303 4.4 32.6 1.0
ND1 G:HIS112 4.4 32.5 1.0
OE1 G:GLU116 4.4 30.7 1.0
O G:HOH419 4.8 26.8 1.0
CA G:HIS129 4.9 34.3 1.0

Zinc binding site 8 out of 8 in 5tuo

Go back to Zinc Binding Sites List in 5tuo
Zinc binding site 8 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor.


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 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Zn301

b:46.9
occ:1.00
 NE2 H:HIS110 1.8 42.1 1.0
N1 H:1SA303 2.1 41.9 0.8
CD2 H:HIS110 2.3 44.2 1.0
NE2 H:HIS112 2.4 52.4 1.0
ND1 H:HIS129 2.4 36.0 1.0
CD2 H:HIS112 2.8 47.1 1.0
CE1 H:HIS110 3.1 44.3 1.0
CE1 H:HIS129 3.3 39.2 1.0
CG H:HIS129 3.4 31.2 1.0
S1 H:1SA303 3.5 53.2 0.8
CG H:HIS110 3.6 46.2 1.0
CE1 H:HIS112 3.6 60.1 1.0
CB H:HIS129 3.7 34.0 1.0
C1 H:1SA303 3.8 61.0 0.8
ND1 H:HIS110 3.9 42.3 1.0
OG1 H:THR191 4.0 47.5 1.0
S2 H:1SA303 4.1 70.7 0.8
CG H:HIS112 4.1 51.6 1.0
O1 H:1SA303 4.2 40.9 0.8
O2 H:1SA303 4.3 54.2 0.8
NE2 H:HIS129 4.4 29.7 1.0
ND1 H:HIS112 4.5 54.0 1.0
CD2 H:HIS129 4.5 33.0 1.0
OE1 H:GLU116 4.7 45.0 1.0
N2 H:1SA303 4.7 56.5 0.8
CB H:HIS110 4.9 49.5 1.0

Reference:

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
Page generated: Mon Oct 28 08:48:19 2024

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