Mercury in PDB 3v5g: Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor, PDB code: 3v5g was solved by K.D'ambrosio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.50
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.250, 41.350, 71.960, 90.00, 104.36, 90.00
*R / R_free (%)*	18.6 / 21.2

Other elements in 3v5g:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor (pdb code 3v5g). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor, PDB code: 3v5g:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 3v5g

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Mercury Binding Sites List in 3v5g

Mercury binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor

Mono view

Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Hg263 b:22.4 occ:1.00	HG	A:MBO263	0.0	22.4	1.0
	CE1	A:MBO263	2.0	22.8	1.0
	SG	A:CYS206	2.3	22.0	1.0
	O	A:HOH679	2.7	24.2	1.0
	O	A:GLN137	2.9	9.7	1.0
	CE2	A:MBO263	3.0	22.6	1.0
	CE6	A:MBO263	3.0	22.2	1.0
	O	A:GLU205	3.1	6.5	1.0
	CB	A:CYS206	3.1	13.1	1.0
	C	A:GLN137	3.4	8.0	1.0
	C	A:GLU205	3.4	4.9	1.0
	CA	A:CYS206	3.6	6.0	1.0
	N	A:CYS206	3.6	5.2	1.0
	O	A:HOH369	3.7	15.3	1.0
	N	A:GLN137	3.8	7.7	1.0
	N	A:PRO138	3.9	7.1	1.0
	O	A:VAL135	4.0	13.2	1.0
	CA	A:GLN137	4.1	7.4	1.0
	CA	A:PRO138	4.1	7.1	1.0
	C	A:GLN136	4.2	9.9	1.0
	N	A:GLU205	4.2	6.5	1.0
	CE3	A:MBO263	4.3	22.6	1.0
	CE5	A:MBO263	4.3	22.5	1.0
	CA	A:GLU205	4.4	5.8	1.0
	C	A:VAL135	4.4	9.8	1.0
	CA	A:GLN136	4.6	11.4	1.0
	N	A:GLN136	4.7	10.2	1.0
	O	A:GLN136	4.7	10.5	1.0
	O	A:HOH504	4.8	26.4	1.0
	C	A:LEU204	4.9	6.8	1.0
	CE4	A:MBO263	4.9	22.6	1.0
	CB	A:LEU204	4.9	7.6	1.0
	CD	A:PRO138	5.0	7.7	1.0

Mercury binding site 2 out of 2 in 3v5g

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Mercury Binding Sites List in 3v5g

Mercury binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor

Mono view

Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-Sulfamido-Benzenesulfonamide Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Hg901 b:24.1 occ:1.00	HG	A:HGB901	0.0	24.1	1.0
	C7	A:HGB901	2.0	21.2	1.0
	O3	A:HGB901	2.0	22.5	1.0
	O	A:HOH598	2.6	19.0	1.0
	O	A:HOH659	2.9	26.3	1.0
	C5	A:HGB901	3.0	22.4	1.0
	C6	A:HGB901	3.0	22.1	1.0
	OE2	A:GLU239	3.4	14.6	1.0
	CD	A:GLU239	3.5	13.8	1.0
	O	A:HOH730	3.5	34.1	1.0
	OE1	A:GLU239	3.6	16.2	1.0
	O	A:HOH735	3.7	37.0	1.0
	O	A:HOH490	4.3	13.6	1.0
	C3	A:HGB901	4.3	21.3	1.0
	C4	A:HGB901	4.3	21.9	1.0
	CG	A:GLU239	4.4	13.5	1.0
	O	A:HOH626	4.7	32.9	1.0
	O	A:HOH373	4.8	11.4	1.0
	C2	A:HGB901	4.9	20.3	1.0
	CA	A:GLY8	4.9	11.1	1.0

Reference:

K.D'ambrosio, F.Z.Smaine, F.Carta, G.De Simone, J.Y.Winum, C.T.Supuran. Development of Potent Carbonic Anhydrase Inhibitors Incorporating Both Sulfonamide and Sulfamide Groups. J.Med.Chem. V. 55 6776 2012.
ISSN: ISSN 0022-2623
PubMed: 22775345
DOI: 10.1021/JM300818K

Page generated: Sun Aug 11 04:10:26 2024

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