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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 / Rfree (%) 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

Go back to 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

Go back to 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: Wed Oct 28 18:43:00 2020

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