Mercury 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 / R_free (%)*	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:

Zinc

(Zn)

1 atom

Mercury Binding Sites:

The binding sites of Mercury 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 Mercury atom.
In total only one binding site of Mercury 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:

Mercury binding site 1 out of 1 in 8eyl

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Mercury Binding Sites List in 8eyl

Mercury 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 Mercury with other atoms in the Hg 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:Hg302 b:27.7 occ:1.00	HG	A:MBO302	0.0	27.7	1.0
	SG	A:CYS206	2.3	29.4	1.0
	CE1	A:MBO302	2.7	31.6	1.0
	O	A:HOH563	2.7	35.3	1.0
	O	A:GLN137	2.9	16.8	1.0
	O	A:GLU205	3.1	16.5	1.0
	CB	A:CYS206	3.3	16.7	1.0
	C	A:GLN137	3.4	16.0	1.0
	C	A:GLU205	3.4	15.7	1.0
	CA	A:CYS206	3.5	15.8	1.0
	HE2	A:MBO302	3.5	43.1	1.0
	HE6	A:MBO302	3.5	47.0	1.0
	CE2	A:MBO302	3.6	35.9	1.0
	CE6	A:MBO302	3.6	39.0	1.0
	N	A:CYS206	3.6	14.9	1.0
	N	A:GLN137	3.7	17.4	1.0
	O	A:HOH531	3.8	28.9	1.0
	O	A:VAL135	3.9	24.9	1.0
	N	A:PRO138	3.9	17.2	1.0
	CA	A:PRO138	4.1	17.7	1.0
	CA	A:GLN137	4.1	15.9	1.0
	N	A:GLU205	4.1	14.5	1.0
	C	A:GLN136	4.2	19.3	1.0
	CA	A:GLU205	4.3	13.6	1.0
	C	A:VAL135	4.4	23.3	1.0
	CA	A:GLN136	4.7	21.9	1.0
	O	A:GLN136	4.7	22.4	1.0
	CB	A:LEU204	4.7	17.4	1.0
	C	A:LEU204	4.8	16.7	1.0
	CE3	A:MBO302	4.9	48.1	1.0
	N	A:GLN136	4.9	20.0	1.0
	CE5	A:MBO302	4.9	46.3	1.0
	C	A:CYS206	4.9	14.4	1.0
	C	A:PRO138	5.0	16.7	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: Sun Aug 11 09:00:09 2024

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