Atomistry » Zinc » PDB 5tte-5u0e » 5tv3
Atomistry »
  Zinc »
    PDB 5tte-5u0e »
      5tv3 »

Zinc 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:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 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 (E)-5-(((4-(Tert-Butyl)Phenyl)Sulfonyl)Imino)-4- Methyl-4,5-Dihydro-1,3,4-Thiadiazole-2-Sulfonamide, PDB code: 5tv3:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 1 out of 8 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 Zinc with other atoms in the Zn 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
A:Zn301

b:30.3
occ:0.87
 NAI A:7L3302 1.8 32.6 1.0
NE2 A:HIS112 1.8 43.8 1.0
ND1 A:HIS129 2.3 45.5 1.0
NE2 A:HIS110 2.4 47.2 1.0
CD2 A:HIS112 2.6 45.4 1.0
CE1 A:HIS112 2.8 43.6 1.0
CE1 A:HIS129 2.9 45.1 1.0
CD2 A:HIS110 2.9 42.6 1.0
SAF A:7L3302 3.1 32.6 1.0
OAG A:7L3302 3.2 35.1 1.0
CG A:HIS129 3.6 38.5 1.0
OG1 A:THR191 3.6 28.4 1.0
CG A:HIS112 3.7 43.5 1.0
CE1 A:HIS110 3.7 50.9 1.0
ND1 A:HIS112 3.7 44.8 1.0
CAE A:7L3302 4.0 32.6 1.0
NE2 A:HIS129 4.1 47.0 1.0
OE1 A:GLU116 4.1 46.6 1.0
CB A:HIS129 4.2 38.2 1.0
OAH A:7L3302 4.2 32.6 1.0
CG A:HIS110 4.2 44.0 1.0
CD2 A:HIS129 4.5 43.2 1.0
ND1 A:HIS110 4.5 48.6 1.0
SAA A:7L3302 4.9 32.7 1.0
NAD A:7L3302 4.9 32.6 1.0

Zinc binding site 2 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 2 out of 8 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 Zinc with other atoms in the Zn 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
B:Zn301

b:33.6
occ:1.00
 NE2 B:HIS112 1.8 28.9 1.0
NE2 B:HIS110 2.0 27.1 1.0
NAI B:7L3302 2.0 32.6 0.8
ND1 B:HIS129 2.0 29.6 1.0
CD2 B:HIS110 2.5 22.0 1.0
CE1 B:HIS112 2.8 42.8 1.0
CD2 B:HIS112 2.9 30.8 1.0
CE1 B:HIS129 2.9 33.2 1.0
CG B:HIS129 3.1 27.4 1.0
SAF B:7L3302 3.1 32.6 0.8
OAG B:7L3302 3.2 38.3 0.8
CE1 B:HIS110 3.2 38.3 1.0
CB B:HIS129 3.5 26.3 1.0
CG B:HIS110 3.8 24.2 1.0
ND1 B:HIS112 3.9 38.0 1.0
CG B:HIS112 4.0 33.8 1.0
CAE B:7L3302 4.0 33.0 0.8
OG1 B:THR191 4.0 30.8 1.0
NE2 B:HIS129 4.1 31.5 1.0
ND1 B:HIS110 4.1 32.4 1.0
CD2 B:HIS129 4.2 31.4 1.0
OE1 B:GLU116 4.2 33.6 1.0
OAH B:7L3302 4.4 32.6 0.8
NAD B:7L3302 4.7 41.8 0.8
CA B:HIS129 4.9 23.7 1.0
SAA B:7L3302 5.0 32.6 0.8

Zinc binding site 3 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 3 out of 8 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 Zinc with other atoms in the Zn binding site number 3 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
C:Zn301

b:31.0
occ:1.00
 NE2 C:HIS112 1.8 31.4 1.0
NAI C:7L3303 2.0 32.6 0.9
ND1 C:HIS129 2.1 30.4 1.0
NE2 C:HIS110 2.3 23.8 1.0
CE1 C:HIS112 2.5 26.1 1.0
CE1 C:HIS129 2.5 26.3 1.0
CD2 C:HIS112 2.7 26.7 1.0
CD2 C:HIS110 2.8 31.2 1.0
OG1 C:THR191 3.1 23.9 1.0
CG C:HIS129 3.4 24.2 1.0
SAF C:7L3303 3.4 32.6 0.9
ND1 C:HIS112 3.5 30.6 1.0
CE1 C:HIS110 3.6 30.4 1.0
CG C:HIS112 3.6 31.7 1.0
OAG C:7L3303 3.7 32.6 0.9
OE1 C:GLU116 3.8 48.6 1.0
NE2 C:HIS129 3.8 29.7 1.0
CB C:HIS129 4.1 27.1 1.0
CG C:HIS110 4.1 27.3 1.0
CD2 C:HIS129 4.2 28.1 1.0
OAH C:7L3303 4.4 32.6 0.9
C1 C:GOL302 4.4 43.1 1.0
CB C:THR191 4.5 28.0 1.0
ND1 C:HIS110 4.5 25.2 1.0
CAE C:7L3303 4.5 32.6 0.9
CD C:GLU116 4.9 41.7 1.0
CB C:HIS112 5.0 31.0 1.0

Zinc binding site 4 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 4 out of 8 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 Zinc with other atoms in the Zn binding site number 4 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:Zn301

b:51.0
occ:1.00
 NE2 D:HIS112 1.9 36.4 1.0
NAI D:7L3303 2.0 32.6 0.9
ND1 D:HIS129 2.1 38.9 1.0
CD2 D:HIS112 2.5 34.9 1.0
NE2 D:HIS110 2.6 35.5 1.0
CE1 D:HIS129 2.8 36.9 1.0
CE1 D:HIS112 2.8 34.3 1.0
CD2 D:HIS110 3.1 37.1 1.0
CG D:HIS129 3.3 38.2 1.0
OG1 D:THR191 3.3 42.6 1.0
SAF D:7L3303 3.4 32.6 0.9
CG D:HIS112 3.5 33.3 1.0
OAG D:7L3303 3.6 36.0 0.9
ND1 D:HIS112 3.6 39.7 1.0
CE1 D:HIS110 3.8 32.0 1.0
CB D:HIS129 3.9 33.9 1.0
NE2 D:HIS129 3.9 31.6 1.0
OE2 D:GLU116 4.1 36.6 1.0
CD2 D:HIS129 4.2 37.1 1.0
OAH D:7L3303 4.3 40.2 0.9
CG D:HIS110 4.4 36.3 1.0
CAE D:7L3303 4.5 42.3 0.9
CB D:THR191 4.6 40.1 1.0
ND1 D:HIS110 4.7 33.0 1.0
CD D:GLU116 4.7 46.4 1.0
CB D:HIS112 4.8 39.2 1.0
OE1 D:GLU116 4.8 52.2 1.0

Zinc binding site 5 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 5 out of 8 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 Zinc with other atoms in the Zn binding site number 5 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
E:Zn301

b:32.6
occ:1.00
 NE2 E:HIS110 1.9 21.3 1.0
NE2 E:HIS112 1.9 25.5 1.0
NAI E:7L3302 2.0 21.6 1.0
ND1 E:HIS129 2.3 29.8 1.0
CD2 E:HIS112 2.5 26.0 1.0
CD2 E:HIS110 2.7 21.0 1.0
CE1 E:HIS110 3.0 22.1 1.0
CE1 E:HIS112 3.1 36.3 1.0
CG E:HIS129 3.2 20.5 1.0
SAF E:7L3302 3.3 21.8 1.0
CE1 E:HIS129 3.3 23.7 1.0
CB E:HIS129 3.4 18.4 1.0
OG1 E:THR191 3.4 24.4 1.0
OAG E:7L3302 3.4 33.4 1.0
CG E:HIS112 3.7 25.8 1.0
OE1 E:GLU116 3.9 28.6 1.0
CG E:HIS110 3.9 20.9 1.0
ND1 E:HIS112 3.9 32.2 1.0
ND1 E:HIS110 4.0 20.2 1.0
CAE E:7L3302 4.3 23.0 1.0
CD2 E:HIS129 4.3 19.6 1.0
OAH E:7L3302 4.4 31.9 1.0
NE2 E:HIS129 4.4 19.3 1.0
CB E:THR191 4.7 25.5 1.0
CA E:HIS129 4.8 25.7 1.0
CD E:GLU116 4.8 30.1 1.0
O E:PHE111 4.8 40.2 1.0
CB E:HIS112 5.0 27.9 1.0

Zinc binding site 6 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 6 out of 8 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 Zinc with other atoms in the Zn binding site number 6 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
F:Zn301

b:33.4
occ:0.89
 NE2 F:HIS112 1.7 45.7 1.0
NAI F:7L3302 1.9 32.6 0.9
ND1 F:HIS129 1.9 35.2 1.0
NE2 F:HIS110 2.2 38.2 1.0
CD2 F:HIS110 2.6 37.7 1.0
CD2 F:HIS112 2.6 44.6 1.0
CE1 F:HIS129 2.7 33.4 1.0
CE1 F:HIS112 2.8 52.1 1.0
CG F:HIS129 3.0 40.6 1.0
SAF F:7L3302 3.1 32.6 0.9
OAG F:7L3302 3.3 41.0 0.9
OG1 F:THR191 3.4 35.1 1.0
CE1 F:HIS110 3.5 32.1 1.0
CB F:HIS129 3.6 39.9 1.0
OE1 F:GLU116 3.6 34.3 1.0
CG F:HIS112 3.8 45.4 1.0
ND1 F:HIS112 3.8 49.9 1.0
NE2 F:HIS129 3.8 34.0 1.0
CG F:HIS110 3.9 34.8 1.0
CD2 F:HIS129 4.0 38.1 1.0
CAE F:7L3302 4.1 39.4 0.9
OAH F:7L3302 4.3 32.6 0.9
ND1 F:HIS110 4.3 33.2 1.0
CD F:GLU116 4.5 43.6 1.0
CB F:THR191 4.8 34.0 1.0
NAD F:7L3302 4.9 40.9 0.9
OE2 F:GLU116 4.9 52.9 1.0
CA F:HIS129 4.9 33.1 1.0

Zinc binding site 7 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 7 out of 8 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 Zinc with other atoms in the Zn binding site number 7 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:Zn301

b:32.6
occ:1.00
 NE2 G:HIS110 1.9 30.4 1.0
ND1 G:HIS129 2.0 34.7 1.0
NAI G:7L3303 2.0 32.6 0.9
NE2 G:HIS112 2.1 31.8 1.0
CD2 G:HIS110 2.5 26.3 1.0
CE1 G:HIS129 2.8 29.9 1.0
CG G:HIS129 3.0 36.5 1.0
CE1 G:HIS112 3.0 34.4 1.0
CD2 G:HIS112 3.1 34.1 1.0
CE1 G:HIS110 3.1 28.1 1.0
SAF G:7L3303 3.2 32.6 0.9
OAG G:7L3303 3.2 32.6 0.9
CB G:HIS129 3.4 38.3 1.0
OG1 G:THR191 3.6 33.1 1.0
CG G:HIS110 3.8 25.5 1.0
NE2 G:HIS129 3.9 29.9 1.0
CD2 G:HIS129 4.0 32.0 1.0
ND1 G:HIS110 4.0 25.1 1.0
ND1 G:HIS112 4.1 36.3 1.0
CAE G:7L3303 4.2 32.6 0.9
CG G:HIS112 4.2 36.6 1.0
OAH G:7L3303 4.3 32.6 0.9
OE1 G:GLU116 4.3 38.0 1.0
CH2 G:TRP201 4.8 29.5 1.0
CA G:HIS129 4.9 34.6 1.0
NAD G:7L3303 4.9 37.3 0.9

Zinc binding site 8 out of 8 in 5tv3

Go back to Zinc Binding Sites List in 5tv3
Zinc binding site 8 out of 8 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 Zinc with other atoms in the Zn binding site number 8 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
H:Zn301

b:32.6
occ:1.00
 NE2 H:HIS112 1.8 26.4 1.0
NAI H:7L3302 2.0 32.6 1.0
NE2 H:HIS110 2.0 31.1 1.0
ND1 H:HIS129 2.1 27.0 1.0
CD2 H:HIS110 2.6 23.9 1.0
CE1 H:HIS112 2.7 27.8 1.0
CD2 H:HIS112 2.8 27.9 1.0
CE1 H:HIS129 3.0 26.4 1.0
CG H:HIS129 3.2 23.8 1.0
SAF H:7L3302 3.2 32.6 1.0
CE1 H:HIS110 3.2 41.1 1.0
OAG H:7L3302 3.3 32.6 1.0
CB H:HIS129 3.5 24.0 1.0
ND1 H:HIS112 3.8 30.3 1.0
OG1 H:THR191 3.8 24.7 1.0
CG H:HIS110 3.8 26.0 1.0
CG H:HIS112 3.9 30.2 1.0
OE1 H:GLU116 4.0 33.5 1.0
ND1 H:HIS110 4.1 41.7 1.0
NE2 H:HIS129 4.2 29.4 1.0
CAE H:7L3302 4.2 32.6 1.0
CD2 H:HIS129 4.2 25.7 1.0
OAH H:7L3302 4.4 32.6 1.0
CD H:GLU116 4.9 32.1 1.0
SAA H:7L3302 4.9 44.6 1.0
CA H:HIS129 4.9 30.6 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 08:49:30 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy