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Mercury in PDB 8exg: Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide

Enzymatic activity of Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide

All present enzymatic activity of Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide, PDB code: 8exg was solved by A.J.Kohlbrand, C.B.O'herin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.91 / 1.99
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.207, 41.659, 71.948, 90, 104.27, 90
R / Rfree (%) 18.7 / 22.3

Other elements in 8exg:

The structure of Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide (pdb code 8exg). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total only one binding site of Mercury was determined in the Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide, PDB code: 8exg:

Mercury binding site 1 out of 1 in 8exg

Go back to Mercury Binding Sites List in 8exg
Mercury binding site 1 out of 1 in the Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Human Carbonic Anhydrase II Bound N-(2-(2-((2-(2,6-Dioxopiperidin-3- Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl)-4-Sulfamoylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg303

b:15.9
occ:1.00
 HG A:MBO303 0.0 15.9 1.0
SG A:CYS206 2.3 16.3 1.0
CE1 A:MBO303 2.7 21.6 1.0
O A:GLN137 2.9 15.8 1.0
O A:HOH466 3.0 21.1 1.0
O A:GLU205 3.3 15.4 1.0
CB A:CYS206 3.5 21.0 1.0
C A:GLN137 3.5 17.9 1.0
HE6 A:MBO303 3.5 33.5 1.0
CA A:CYS206 3.5 16.8 1.0
HE2 A:MBO303 3.6 31.3 1.0
CE6 A:MBO303 3.6 28.3 1.0
CE2 A:MBO303 3.6 26.4 1.0
C A:GLU205 3.6 15.3 1.0
N A:GLN137 3.7 20.2 1.0
O A:HOH489 3.7 19.1 1.0
O A:VAL135 3.7 22.3 1.0
N A:CYS206 3.8 13.6 1.0
C A:GLN136 4.1 22.9 1.0
N A:PRO138 4.1 20.2 1.0
CA A:GLN137 4.1 19.0 1.0
C A:VAL135 4.2 19.1 1.0
N A:GLU205 4.3 12.9 1.0
CA A:PRO138 4.3 18.4 1.0
CA A:GLN136 4.5 20.2 1.0
CA A:GLU205 4.5 14.2 1.0
N A:GLN136 4.6 17.3 1.0
CB A:LEU204 4.7 15.0 1.0
O A:GLN136 4.8 20.3 1.0
C A:LEU204 4.8 14.3 1.0
CE5 A:MBO303 4.9 28.5 1.0
CE3 A:MBO303 4.9 27.5 1.0
CA A:VAL135 4.9 18.8 1.0
O A:ALA134 5.0 17.8 1.0
C A:CYS206 5.0 15.6 1.0

Reference:

C.B.O'herin, Y.W.Moriuchi, T.A.Bemis, A.J.Kohlbrand, M.D.Burkart, S.M.Cohen. Development of Human Carbonic Anhydrase II Heterobifunctional Degraders. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36735827
DOI: 10.1021/ACS.JMEDCHEM.2C01843
Page generated: Wed Apr 5 09:12:01 2023

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