Atomistry » Chlorine » PDB 5tr9-5tzx » 5tuo
Atomistry »
  Chlorine »
    PDB 5tr9-5tzx »
      5tuo »

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: Fri Jul 26 17:43:53 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy