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Chlorine 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:

Zinc (Zn) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 7 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 1 out of 7 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 Chlorine with other atoms in the Cl 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:Cl302

b:34.1
occ:1.00
 OG A:SER127 2.8 32.6 1.0
NE2 A:HIS129 3.1 27.8 1.0
CB A:SER127 3.4 37.4 1.0
N A:GLU116 3.4 42.4 1.0
CG A:MET115 3.4 42.9 1.0
N A:PHE117 3.6 33.7 1.0
CE A:MET115 3.8 31.2 1.0
CD2 A:HIS129 4.0 30.1 1.0
CB A:ALA143 4.0 31.9 1.0
CB A:GLU116 4.0 32.5 1.0
CE1 A:HIS129 4.0 28.9 1.0
CD2 A:PHE117 4.0 32.6 1.0
CA A:GLU116 4.1 42.3 1.0
CB A:PHE117 4.3 31.7 1.0
C A:MET115 4.3 39.1 1.0
C A:GLU116 4.4 40.2 1.0
CA A:MET115 4.4 40.6 1.0
CB A:MET115 4.5 44.7 1.0
SD A:MET115 4.5 40.6 1.0
CA A:PHE117 4.5 34.3 1.0
CG A:PHE117 4.7 34.8 1.0
O A:PHE117 4.9 44.1 1.0
CA A:SER127 4.9 35.9 1.0

Chlorine binding site 2 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 2 out of 7 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 Chlorine with other atoms in the Cl 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:Cl302

b:39.0
occ:1.00
 NE2 B:HIS129 3.0 32.0 1.0
OG B:SER127 3.1 39.4 1.0
N B:PHE117 3.4 37.6 1.0
CB B:SER127 3.6 36.1 1.0
CG B:MET115 3.6 37.6 1.0
N B:GLU116 3.7 36.4 1.0
CB B:ALA143 3.7 31.1 1.0
CD2 B:HIS129 3.8 30.5 1.0
CD2 B:PHE117 3.8 33.4 1.0
CB B:GLU116 4.0 34.1 1.0
CE1 B:HIS129 4.0 33.7 1.0
CB B:PHE117 4.1 38.0 1.0
CA B:GLU116 4.1 36.3 1.0
CE B:MET115 4.2 44.4 1.0
C B:GLU116 4.2 38.2 1.0
CA B:PHE117 4.3 36.8 1.0
CG B:PHE117 4.5 37.0 1.0
C B:MET115 4.5 42.1 1.0
CA B:MET115 4.7 42.9 1.0
SD B:MET115 4.7 44.1 1.0
CB B:MET115 4.7 42.5 1.0
CE2 B:PHE117 4.9 32.6 1.0
O B:PHE117 4.9 46.5 1.0
CA B:ALA143 5.0 27.4 1.0
OE1 B:GLU116 5.0 43.3 1.0

Chlorine binding site 3 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 3 out of 7 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 Chlorine with other atoms in the Cl 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:Cl302

b:34.7
occ:1.00
 OG C:SER127 2.9 34.1 1.0
N C:PHE117 3.3 32.6 1.0
NE2 C:HIS129 3.3 34.8 1.0
CB C:SER127 3.4 32.0 1.0
CG C:MET115 3.4 30.5 1.0
N C:GLU116 3.4 31.6 1.0
CD2 C:PHE117 3.6 27.9 1.0
CB C:ALA143 3.7 26.9 1.0
CB C:PHE117 3.9 26.4 1.0
CE C:MET115 3.9 18.9 1.0
CD2 C:HIS129 4.1 37.8 1.0
CB C:GLU116 4.1 33.5 1.0
CA C:GLU116 4.1 31.9 1.0
CA C:PHE117 4.2 35.4 1.0
C C:GLU116 4.2 30.2 1.0
CG C:PHE117 4.2 28.4 1.0
C C:MET115 4.3 37.7 1.0
CE1 C:HIS129 4.4 34.6 1.0
CA C:MET115 4.4 30.3 1.0
CB C:MET115 4.5 27.9 1.0
SD C:MET115 4.6 27.9 1.0
CE2 C:PHE117 4.7 21.1 1.0
O C:PHE117 4.8 34.6 1.0
CA C:ALA143 4.8 30.3 1.0
CG C:GLU116 4.9 32.4 1.0
CA C:SER127 4.9 29.2 1.0
C C:PHE117 5.0 35.1 1.0

Chlorine binding site 4 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 4 out of 7 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 Chlorine with other atoms in the Cl 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:Cl302

b:53.0
occ:1.00
 NE2 D:HIS129 2.7 38.5 1.0
OG D:SER127 3.3 56.5 1.0
N D:GLU116 3.3 56.3 1.0
N D:PHE117 3.3 55.0 1.0
CB D:GLU116 3.4 59.2 1.0
CE1 D:HIS129 3.5 44.1 1.0
CG D:MET115 3.5 57.7 1.0
CB D:SER127 3.6 53.2 1.0
CG D:GLU116 3.6 50.8 1.0
CA D:GLU116 3.7 62.5 1.0
CD2 D:HIS129 3.7 45.5 1.0
CD2 D:PHE117 3.8 46.7 1.0
C D:GLU116 4.0 57.8 1.0
CB D:PHE117 4.1 48.1 1.0
C D:MET115 4.1 57.5 1.0
CB D:ALA143 4.2 39.4 1.0
CA D:PHE117 4.3 51.9 1.0
CE D:MET115 4.4 62.0 1.0
CG D:PHE117 4.4 49.1 1.0
CA D:MET115 4.4 58.7 1.0
CB D:MET115 4.5 61.4 1.0
ND1 D:HIS129 4.6 41.7 1.0
SD D:MET115 4.7 53.7 1.0
CE2 D:PHE117 4.7 38.5 1.0
CG D:HIS129 4.8 43.9 1.0
O D:PHE117 4.8 60.8 1.0

Chlorine binding site 5 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 5 out of 7 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 Chlorine with other atoms in the Cl 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:Cl302

b:40.6
occ:1.00
 OG E:SER127 2.2 47.4 1.0
NE2 E:HIS129 3.2 37.2 1.0
N E:PHE117 3.4 47.0 1.0
CB E:SER127 3.4 43.4 1.0
CG E:MET115 3.4 45.9 1.0
N E:GLU116 3.5 45.3 1.0
CD2 E:HIS129 3.9 38.3 1.0
CB E:GLU116 3.9 41.5 1.0
CE E:MET115 4.0 38.8 1.0
CB E:PHE117 4.0 46.0 1.0
CB E:ALA143 4.0 38.4 1.0
CA E:GLU116 4.0 45.5 1.0
CD2 E:PHE117 4.1 39.5 1.0
C E:GLU116 4.2 45.3 1.0
CA E:PHE117 4.3 44.4 1.0
CE1 E:HIS129 4.3 38.1 1.0
C E:MET115 4.4 47.3 1.0
SD E:MET115 4.5 44.5 1.0
CB E:MET115 4.5 44.7 1.0
CA E:MET115 4.5 43.3 1.0
CG E:PHE117 4.5 38.4 1.0
CG E:GLU116 4.6 45.5 1.0
CA E:SER127 4.6 38.9 1.0
O E:PHE117 4.7 46.3 1.0
C E:PHE117 5.0 45.6 1.0

Chlorine binding site 6 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 6 out of 7 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 Chlorine with other atoms in the Cl 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
G:Cl302

b:35.3
occ:1.00
 OG G:SER127 3.0 41.8 1.0
NE2 G:HIS129 3.3 33.3 1.0
N G:PHE117 3.4 32.2 1.0
N G:GLU116 3.4 37.0 1.0
CG G:MET115 3.5 35.6 1.0
CD2 G:PHE117 3.6 30.4 1.0
CB G:SER127 3.8 42.4 1.0
CB G:GLU116 3.9 35.5 1.0
CB G:ALA143 4.0 40.3 1.0
CB G:PHE117 4.0 33.6 1.0
CA G:GLU116 4.0 37.0 1.0
CE G:MET115 4.0 40.8 1.0
CD2 G:HIS129 4.0 33.3 1.0
C G:GLU116 4.2 33.1 1.0
CA G:PHE117 4.2 33.1 1.0
CG G:PHE117 4.3 33.5 1.0
C G:MET115 4.3 40.8 1.0
CE1 G:HIS129 4.4 29.8 1.0
CA G:MET115 4.5 44.0 1.0
CB G:MET115 4.6 41.1 1.0
SD G:MET115 4.6 47.1 1.0
CE2 G:PHE117 4.6 29.9 1.0
O G:PHE117 4.7 42.7 1.0
CG G:GLU116 4.8 32.5 1.0
C G:PHE117 5.0 39.6 1.0

Chlorine binding site 7 out of 7 in 5tuo

Go back to Chlorine Binding Sites List in 5tuo
Chlorine binding site 7 out of 7 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 Chlorine with other atoms in the Cl 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
H:Cl302

b:38.3
occ:1.00
 NE2 H:HIS129 2.8 29.7 1.0
OG H:SER127 3.1 41.3 1.0
N H:PHE117 3.5 42.9 1.0
N H:GLU116 3.5 53.7 1.0
CE1 H:HIS129 3.7 39.2 1.0
CD2 H:PHE117 3.7 33.2 1.0
CG H:MET115 3.8 49.7 1.0
CB H:SER127 3.8 44.1 1.0
CD2 H:HIS129 3.9 33.0 1.0
CB H:GLU116 3.9 47.9 1.0
CB H:PHE117 4.0 41.6 1.0
CA H:GLU116 4.1 49.5 1.0
CB H:ALA143 4.3 32.0 1.0
C H:GLU116 4.3 42.8 1.0
CG H:PHE117 4.3 41.1 1.0
CA H:PHE117 4.3 42.7 1.0
C H:MET115 4.4 51.4 1.0
CE H:MET115 4.5 39.5 1.0
CG H:GLU116 4.5 44.9 1.0
CA H:MET115 4.5 53.3 1.0
CB H:MET115 4.7 51.7 1.0
CE2 H:PHE117 4.7 30.9 1.0
ND1 H:HIS129 4.8 36.0 1.0
OE1 H:GLU116 4.8 45.0 1.0
CB H:HIS112 4.9 52.2 1.0
O H:PHE117 5.0 50.2 1.0
SD H:MET115 5.0 44.0 1.0
CG H:HIS129 5.0 31.2 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: Sat Dec 12 12:29:28 2020

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