Zinc in PDB 8exc: Human Carbonic Anhydrase II Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)Carbamate

Enzymatic activity of Human Carbonic Anhydrase II Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)Carbamate

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)Carbamate, PDB code: 8exc 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) 34.84 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.986, 41.222, 71.874, 90, 104.21, 90
R / Rfree (%) 17.7 / 22.7

Other elements in 8exc:

The structure of Human Carbonic Anhydrase II Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)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 Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)Carbamate (pdb code 8exc). 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 Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)Carbamate, PDB code: 8exc:

Zinc binding site 1 out of 1 in 8exc

Go back to Zinc Binding Sites List in 8exc
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)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 Bound Tert-Butyl (3-(4-(3-((2-(2,6- Dioxopiperidin-3-Yl)-1,3-Dioxoisoindolin-4-Yl)Amino)Propoxy)Butoxy) Propyl)Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:15.3
occ:1.00
 N38 A:X2U301 1.9 13.7 1.0
ND1 A:HIS119 2.2 13.1 1.0
NE2 A:HIS94 2.2 13.0 1.0
NE2 A:HIS96 2.2 15.3 1.0
H381 A:X2U301 2.6 16.5 1.0
S37 A:X2U301 3.0 15.1 1.0
O39 A:X2U301 3.0 11.7 1.0
CD2 A:HIS96 3.0 12.1 1.0
CE1 A:HIS119 3.1 9.5 1.0
CD2 A:HIS94 3.1 14.6 1.0
CE1 A:HIS94 3.2 16.6 1.0
CG A:HIS119 3.2 11.4 1.0
CE1 A:HIS96 3.3 17.5 1.0
CB A:HIS119 3.6 10.1 1.0
O A:HOH521 3.7 16.9 1.0
OG1 A:THR199 3.8 14.8 1.0
OE1 A:GLU106 3.9 13.3 1.0
O40 A:X2U301 4.1 14.8 1.0
C36 A:X2U301 4.2 16.4 1.0
NE2 A:HIS119 4.2 11.5 1.0
CG A:HIS96 4.2 12.1 1.0
CG A:HIS94 4.3 14.6 1.0
ND1 A:HIS94 4.3 14.9 1.0
ND1 A:HIS96 4.3 12.3 1.0
CD2 A:HIS119 4.3 12.3 1.0
H351 A:X2U301 4.8 22.0 1.0
CD A:GLU106 4.9 10.8 1.0
C35 A:X2U301 4.9 18.3 1.0
H411 A:X2U301 4.9 19.1 1.0
O A:HOH566 5.0 29.0 1.0
C41 A:X2U301 5.0 15.9 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 20:00:54 2024

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