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Mercury in PDB 4e3f: Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors

Enzymatic activity of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors

All present enzymatic activity of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors:
4.2.1.1;

Protein crystallography data

The structure of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors, PDB code: 4e3f was solved by S.M.Cohen, D.P.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.64 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.273, 41.407, 72.227, 90.00, 104.23, 90.00
R / Rfree (%) 16.7 / 20.4

Other elements in 4e3f:

The structure of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors (pdb code 4e3f). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors, PDB code: 4e3f:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 4e3f

Go back to Mercury Binding Sites List in 4e3f
Mercury binding site 1 out of 2 in the Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg302

b:10.6
occ:0.60
 HG A:MBO302 0.0 10.6 0.6
HG A:MBO302 1.2 5.8 0.4
CE1 A:MBO302 1.8 2.0 0.4
CE6 A:MBO302 2.1 2.0 0.4
CE1 A:MBO302 2.2 11.9 0.6
SG A:CYS206 2.9 14.9 1.0
O A:GLN137 2.9 7.2 1.0
O A:GLU205 3.0 6.7 1.0
CE2 A:MBO302 3.1 7.8 0.4
CE6 A:MBO302 3.1 9.8 0.6
CE2 A:MBO302 3.2 11.7 0.6
C A:GLN137 3.3 5.3 1.0
C A:GLU205 3.4 3.5 1.0
CE5 A:MBO302 3.5 6.6 0.4
CA A:CYS206 3.6 4.8 1.0
CB A:CYS206 3.6 5.5 1.0
N A:GLN137 3.7 6.8 1.0
N A:CYS206 3.7 3.9 1.0
O A:HOH554 3.8 18.2 1.0
N A:PRO138 3.9 6.3 1.0
CA A:PRO138 4.0 6.6 1.0
O A:VAL135 4.0 9.9 1.0
CA A:GLN137 4.1 6.7 1.0
N A:GLU205 4.1 5.8 1.0
CE3 A:MBO302 4.1 11.2 0.4
C A:GLN136 4.2 8.8 1.0
CA A:GLU205 4.3 5.4 1.0
CE4 A:MBO302 4.3 11.7 0.4
CE5 A:MBO302 4.4 14.0 0.6
C A:VAL135 4.5 8.1 1.0
CE3 A:MBO302 4.5 10.7 0.6
O A:GLN136 4.7 9.0 1.0
CA A:GLN136 4.8 8.9 1.0
CD A:PRO138 4.8 9.1 1.0
C A:LEU204 4.9 5.5 1.0
N A:GLN136 4.9 7.3 1.0
CB A:GLU205 5.0 4.1 1.0
C A:PRO138 5.0 5.8 1.0
CB A:LEU204 5.0 6.3 1.0

Mercury binding site 2 out of 2 in 4e3f

Go back to Mercury Binding Sites List in 4e3f
Mercury binding site 2 out of 2 in the Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg302

b:5.8
occ:0.40
 HG A:MBO302 0.0 5.8 0.4
HG A:MBO302 1.2 10.6 0.6
SG A:CYS206 1.9 14.9 1.0
CE1 A:MBO302 2.3 2.0 0.4
CE6 A:MBO302 3.0 2.0 0.4
O A:VAL135 3.0 9.9 1.0
CB A:CYS206 3.1 5.5 1.0
CE2 A:MBO302 3.2 7.8 0.4
O A:GLN137 3.2 7.2 1.0
CE1 A:MBO302 3.4 11.9 0.6
C A:VAL135 3.5 8.1 1.0
CA A:CYS206 3.5 4.8 1.0
N A:GLN137 3.6 6.8 1.0
N A:CYS206 3.8 3.9 1.0
O A:GLU205 3.8 6.7 1.0
C A:GLU205 3.8 3.5 1.0
C A:GLN137 3.8 5.3 1.0
O A:HOH554 4.0 18.2 1.0
C A:GLN136 4.1 8.8 1.0
N A:GLU205 4.1 5.8 1.0
CA A:VAL135 4.1 7.3 1.0
CE2 A:MBO302 4.2 11.7 0.6
CB A:LEU204 4.2 6.3 1.0
N A:GLN136 4.2 7.3 1.0
CE6 A:MBO302 4.3 9.8 0.6
CA A:GLN136 4.3 8.9 1.0
CE5 A:MBO302 4.4 6.6 0.4
CA A:GLN137 4.4 6.7 1.0
CE3 A:MBO302 4.4 11.2 0.4
C A:LEU204 4.5 5.5 1.0
CA A:GLU205 4.6 5.4 1.0
N A:PRO138 4.6 6.3 1.0
O A:ALA134 4.6 6.2 1.0
O A:GLN136 4.8 9.0 1.0
CA A:PRO138 4.8 6.6 1.0
CB A:VAL135 4.8 7.6 1.0
CA A:LEU204 4.9 6.3 1.0
CE4 A:MBO302 4.9 11.7 0.4
C A:CYS206 5.0 4.6 1.0

Reference:

D.P.Martin, S.M.Cohen. Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors Chem.Commun.(Camb.) V. 48 5259 2012.
ISSN: ISSN 1359-7345
PubMed: 22531842
DOI: 10.1039/C2CC32013D
Page generated: Sun Aug 11 04:32:06 2024

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