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Chlorine in PDB 5tv3: Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide

Enzymatic activity of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide

All present enzymatic activity of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide, PDB code: 5tv3 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) 29.94 / 2.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.560, 133.890, 166.600, 90.00, 90.30, 90.00
R / Rfree (%) 18.7 / 24.3

Other elements in 5tv3:

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide 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 (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide (pdb code 5tv3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide, PDB code: 5tv3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5tv3

Go back to Chlorine Binding Sites List in 5tv3
Chlorine binding site 1 out of 2 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide


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 (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:59.3
occ:1.00
 N D:GLU116 3.1 45.0 1.0
N D:PHE117 3.1 41.0 1.0
CD2 D:PHE117 3.2 39.3 1.0
CG D:MET115 3.3 58.9 1.0
CB D:GLU116 3.4 52.3 1.0
OG D:SER127 3.4 38.7 1.0
CB D:SER127 3.6 45.3 1.0
CA D:GLU116 3.6 46.5 1.0
CE D:MET115 3.7 71.4 1.0
NE2 D:HIS129 3.8 31.6 1.0
C D:GLU116 3.8 45.6 1.0
CB D:PHE117 3.9 41.5 1.0
CG D:PHE117 4.0 43.5 1.0
C D:MET115 4.0 50.9 1.0
CE2 D:PHE117 4.1 34.1 1.0
CA D:PHE117 4.1 41.2 1.0
CB D:ALA143 4.1 43.5 1.0
CA D:MET115 4.4 53.2 1.0
SD D:MET115 4.4 85.4 1.0
OE2 D:GLU116 4.4 36.6 1.0
CG D:GLU116 4.4 52.4 1.0
CB D:MET115 4.4 58.5 1.0
CE1 D:HIS129 4.6 36.9 1.0
CD2 D:HIS129 4.8 37.1 1.0
O D:PHE117 4.8 60.1 1.0
CD D:GLU116 5.0 46.4 1.0

Chlorine binding site 2 out of 2 in 5tv3

Go back to Chlorine Binding Sites List in 5tv3
Chlorine binding site 2 out of 2 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide


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 (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl302

b:70.9
occ:1.00
 OG G:SER127 2.6 41.7 1.0
N G:GLU116 2.9 44.5 1.0
N G:PHE117 3.1 41.3 1.0
CB G:SER127 3.1 43.0 1.0
CG G:MET115 3.2 47.2 1.0
CB G:GLU116 3.5 39.0 1.0
NE2 G:HIS129 3.5 29.9 1.0
CA G:GLU116 3.5 43.9 1.0
C G:GLU116 3.8 41.8 1.0
C G:MET115 3.9 40.4 1.0
CD2 G:PHE117 3.9 31.2 1.0
CB G:PHE117 4.0 43.2 1.0
CA G:MET115 4.0 41.5 1.0
CE G:MET115 4.0 26.5 1.0
CA G:PHE117 4.1 41.3 1.0
CB G:MET115 4.2 45.9 1.0
CE1 G:HIS129 4.3 29.9 1.0
CD2 G:HIS129 4.4 32.0 1.0
SD G:MET115 4.4 29.5 1.0
CG G:PHE117 4.4 34.7 1.0
O G:PHE117 4.4 48.5 1.0
CG G:GLU116 4.5 35.2 1.0
CA G:SER127 4.6 46.4 1.0
OE1 G:GLU116 4.6 38.0 1.0
C G:PHE117 4.8 45.4 1.0
CB G:ALA143 4.8 37.1 1.0
CB G:HIS112 4.8 42.7 1.0
O G:MET115 4.9 34.8 1.0
CE2 G:PHE117 5.0 33.2 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 17:44:22 2024

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