Zinc in PDB 7jo1: Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Butyramide

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

All present enzymatic activity of Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Butyramide:
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)Butyramide, PDB code: 7jo1 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) 30.10 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.612, 40.896, 71.332, 90.00, 103.91, 90.00
R / Rfree (%) 18.2 / 21.3

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)Butyramide (pdb code 7jo1). 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)Butyramide, PDB code: 7jo1:

Zinc binding site 1 out of 1 in 7jo1

Go back to Zinc Binding Sites List in 7jo1
Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Butyramide


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)Butyramide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:9.1
occ:1.00
 NE2 A:HIS94 2.0 8.3 1.0
NE2 A:HIS96 2.0 11.0 1.0
CD2 A:HIS119 2.1 6.4 1.0
N04 A:VFJ302 2.1 11.5 1.0
CD2 A:HIS96 2.8 21.2 1.0
CE1 A:HIS94 3.0 9.4 1.0
CD2 A:HIS94 3.0 10.2 1.0
CG A:HIS119 3.0 7.4 1.0
S01 A:VFJ302 3.0 11.2 1.0
O02 A:VFJ302 3.1 12.3 1.0
NE2 A:HIS119 3.1 14.2 1.0
CE1 A:HIS96 3.2 19.4 1.0
CB A:HIS119 3.6 8.1 1.0
O A:HOH510 3.6 18.8 1.0
OG1 A:THR199 3.8 8.5 1.0
OE2 A:GLU106 3.8 9.8 1.0
CG A:HIS96 4.0 11.2 1.0
O03 A:VFJ302 4.0 9.7 1.0
ND1 A:HIS94 4.1 10.2 1.0
CG A:HIS94 4.1 8.3 1.0
ND1 A:HIS96 4.2 15.7 1.0
ND1 A:HIS119 4.2 13.8 1.0
CE1 A:HIS119 4.2 8.4 1.0
C05 A:VFJ302 4.3 7.5 1.0
O A:HOH528 4.4 20.4 1.0
CD A:GLU106 4.7 8.9 1.0
N06 A:VFJ302 4.9 13.4 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: Wed Dec 16 13:47:01 2020

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