Zinc in PDB 8eyl: Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate

Enzymatic activity of Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate

All present enzymatic activity of Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate, PDB code: 8eyl 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) 40.64 / 1.18
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.872, 41.036, 71.269, 90, 103.95, 90
R / Rfree (%) 18.2 / 19.3

Other elements in 8eyl:

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

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate (pdb code 8eyl). 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 Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate, PDB code: 8eyl:

Zinc binding site 1 out of 1 in 8eyl

Go back to Zinc Binding Sites List in 8eyl
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II with Tert-Butyl (2-(2-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Ethoxy)Ethyl) Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:12.0
occ:1.00
 N32 A:X5F303 1.9 11.8 1.0
NE2 A:HIS94 2.1 12.6 1.0
ND1 A:HIS119 2.1 10.8 1.0
NE2 A:HIS96 2.1 12.0 1.0
H322 A:X5F303 2.6 14.3 1.0
CE1 A:HIS119 3.0 11.2 1.0
CD2 A:HIS96 3.0 13.4 1.0
CD2 A:HIS94 3.0 11.4 1.0
O34 A:X5F303 3.0 12.7 1.0
S31 A:X5F303 3.0 12.2 1.0
CE1 A:HIS94 3.1 11.7 1.0
CE1 A:HIS96 3.1 12.6 1.0
CG A:HIS119 3.2 10.1 1.0
CB A:HIS119 3.6 11.9 1.0
O A:HOH561 3.8 22.8 1.0
OG1 A:THR199 3.9 12.9 1.0
OE1 A:GLU106 3.9 14.5 1.0
NE2 A:HIS119 4.1 12.8 1.0
O33 A:X5F303 4.1 11.9 1.0
ND1 A:HIS94 4.2 12.1 1.0
CG A:HIS94 4.2 12.7 1.0
CG A:HIS96 4.2 13.1 1.0
C30 A:X5F303 4.2 14.0 1.0
ND1 A:HIS96 4.2 13.5 1.0
CD2 A:HIS119 4.2 11.8 1.0
H291 A:X5F303 4.7 16.6 1.0
C29 A:X5F303 4.8 13.8 1.0
CD A:GLU106 4.9 14.0 1.0
H351 A:X5F303 4.9 17.3 1.0
C35 A:X5F303 4.9 14.3 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 Oct 30 20:03:25 2024

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