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

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

All present enzymatic activity of Carbonic Anhydrase IX Mimic Complexed with N-(5-Sulfamoyl-1,3,4- Thiadiazol-2-Yl)Adamantanecarboxamide:
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)Adamantanecarboxamide, PDB code: 7joc 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) 32.17 / 1.39
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.134, 41.697, 72.375, 90.00, 103.84, 90.00
R / Rfree (%) 15.7 / 17.6

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)Adamantanecarboxamide (pdb code 7joc). 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)Adamantanecarboxamide, PDB code: 7joc:

Zinc binding site 1 out of 1 in 7joc

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


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

b:10.5
occ:1.00
 NAA A:ARZ302 1.9 11.3 1.0
NE2 A:HIS94 2.0 10.5 1.0
NE2 A:HIS96 2.1 9.9 1.0
ND1 A:HIS119 2.1 9.5 1.0
CD2 A:HIS94 3.0 11.8 1.0
CE1 A:HIS94 3.0 11.5 1.0
CE1 A:HIS119 3.0 8.9 1.0
CD2 A:HIS96 3.0 10.8 1.0
SAV A:ARZ302 3.0 11.3 1.0
CE1 A:HIS96 3.1 10.9 1.0
HE1 A:HIS119 3.1 10.6 1.0
OAD A:ARZ302 3.1 11.9 1.0
HD2 A:HIS96 3.1 12.8 1.0
HD2 A:HIS94 3.1 14.0 1.0
HB2 A:HIS119 3.2 12.5 1.0
CG A:HIS119 3.2 8.5 1.0
HE1 A:HIS94 3.2 13.6 1.0
HE1 A:HIS96 3.3 13.0 1.0
CB A:HIS119 3.6 10.5 1.0
HG1 A:THR199 3.6 12.9 1.0
O A:HOH536 3.7 18.1 1.0
HB3 A:HIS119 3.7 12.5 1.0
OG1 A:THR199 3.9 10.8 1.0
OE1 A:GLU106 4.0 11.2 1.0
OAC A:ARZ302 4.0 12.3 1.0
ND1 A:HIS94 4.1 12.2 1.0
CG A:HIS94 4.1 10.8 1.0
NE2 A:HIS119 4.1 10.6 1.0
CG A:HIS96 4.2 10.7 1.0
ND1 A:HIS96 4.2 12.0 1.0
CAQ A:ARZ302 4.2 10.5 1.0
CD2 A:HIS119 4.2 10.3 1.0
HH2 A:TRP209 4.3 13.7 1.0
O A:HOH508 4.8 22.0 1.0
HD1 A:HIS94 4.8 14.5 1.0
NAL A:ARZ302 4.9 14.4 1.0
CD A:GLU106 4.9 11.9 1.0
HG11 A:VAL143 4.9 13.3 1.0
HE2 A:HIS119 4.9 12.6 1.0
HG23 A:THR200 4.9 18.9 1.0
HD1 A:HIS96 5.0 14.3 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 21:02:24 2024

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