Zinc in PDB 7jo3: Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide

Enzymatic activity of Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide

All present enzymatic activity of Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide, PDB code: 7jo3 was solved by J.T.Andring, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.79 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.652, 41.065, 71.431, 90.00, 103.84, 90.00
R / Rfree (%) 16.1 / 17.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide (pdb code 7jo3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide, PDB code: 7jo3:

Zinc binding site 1 out of 1 in 7jo3

Go back to Zinc Binding Sites List in 7jo3
Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Pivalamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:9.6
occ:1.00
 N04 A:VGS302 1.9 9.4 1.0
NE2 A:HIS96 2.0 8.8 1.0
ND1 A:HIS119 2.0 8.6 1.0
NE2 A:HIS94 2.0 9.6 1.0
CE1 A:HIS119 2.9 7.9 1.0
CD2 A:HIS96 2.9 8.6 1.0
CD2 A:HIS94 3.0 10.6 1.0
CE1 A:HIS96 3.0 9.7 1.0
S01 A:VGS302 3.0 10.4 1.0
CE1 A:HIS94 3.0 10.6 1.0
O03 A:VGS302 3.1 10.2 1.0
CG A:HIS119 3.1 8.0 1.0
CB A:HIS119 3.6 9.1 1.0
O A:HOH524 3.7 14.5 1.0
OG1 A:THR199 3.8 9.2 1.0
OE1 A:GLU106 3.9 9.9 1.0
O02 A:VGS302 4.0 11.0 1.0
NE2 A:HIS119 4.0 9.5 1.0
CG A:HIS96 4.1 9.2 1.0
ND1 A:HIS96 4.1 9.6 1.0
ND1 A:HIS94 4.1 10.4 1.0
CG A:HIS94 4.1 8.7 1.0
CD2 A:HIS119 4.2 9.5 1.0
C05 A:VGS302 4.2 8.8 1.0
O A:HOH510 4.7 17.1 1.0
CD A:GLU106 4.8 9.2 1.0
N06 A:VGS302 4.9 13.2 1.0

Reference:

J.T.Andring, M.Fouch, S.Akocak, A.Angeli, C.T.Supuran, M.A.Ilies, R.Mckenna. Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem. V. 63 13064 2020.
ISSN: ISSN 0022-2623
PubMed: 33085484
DOI: 10.1021/ACS.JMEDCHEM.0C01390
Page generated: Tue Oct 29 21:01:29 2024

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