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Mercury in PDB 4fvo: Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide

Enzymatic activity of Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide

All present enzymatic activity of Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide, PDB code: 4fvo was solved by A.Di Pizio, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.139, 41.457, 72.169, 90.00, 104.21, 90.00
R / Rfree (%) 14 / 17

Other elements in 4fvo:

The structure of Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide (pdb code 4fvo). 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 Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide, PDB code: 4fvo:

Mercury binding site 1 out of 1 in 4fvo

Go back to Mercury Binding Sites List in 4fvo
Mercury binding site 1 out of 1 in the Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Carbonic Anhydrase II in Complex with N-[(2E)-3,4-Dihydroquinazolin- 2(1H)-Ylidene]Sulfuric Diamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg301

b:9.9
occ:0.23
 HG A:MBO301 0.0 9.9 0.2
O A:HOH3276 2.0 26.3 1.0
CE1 A:MBO301 2.0 5.2 0.2
SG A:CYS206 2.4 8.3 0.2
CE6 A:MBO301 3.0 11.7 0.2
O A:GLN137 3.0 9.3 1.0
CE2 A:MBO301 3.1 12.4 0.2
O A:GLU205 3.1 9.2 1.0
CB A:CYS206 3.2 6.9 0.8
O A:VAL135 3.3 10.6 0.8
C A:GLN137 3.3 8.8 1.0
CB A:CYS206 3.3 11.3 0.2
C A:GLU205 3.4 7.2 1.0
CA A:CYS206 3.4 7.1 0.2
CA A:CYS206 3.4 6.6 0.8
N A:GLN137 3.5 9.6 1.0
N A:CYS206 3.6 6.6 1.0
C A:GLN136 3.8 11.7 1.0
N A:PRO138 3.8 9.1 1.0
O A:HOH3046 3.8 20.1 1.0
CA A:GLN137 3.9 9.1 1.0
CA A:PRO138 4.0 10.2 1.0
O A:HOH3283 4.1 24.2 0.8
N A:GLU205 4.1 7.8 1.0
C A:VAL135 4.1 11.4 0.8
O A:GLN136 4.2 16.5 1.0
O A:VAL135 4.2 10.8 0.2
CA A:GLU205 4.3 7.2 1.0
CA A:GLN136 4.3 13.7 1.0
CE5 A:MBO301 4.3 9.7 0.2
CE3 A:MBO301 4.4 11.6 0.2
C A:VAL135 4.5 11.9 0.2
SG A:CYS206 4.5 8.7 0.8
N A:GLN136 4.6 10.9 1.0
CD A:PRO138 4.7 12.8 1.0
C A:LEU204 4.8 7.2 1.0
CB A:LEU204 4.8 10.3 1.0
CE4 A:MBO301 4.9 12.7 0.2
C A:CYS206 4.9 6.4 1.0
CB A:GLU205 4.9 8.4 1.0
C A:PRO138 5.0 9.4 1.0

Reference:

A.Di Pizio, J.Schulze Wischeler, M.Haake, A.Heine, C.Supuran, G.Klebe. High Resolution Crystal Structures of Carbonic Anhydrase II in Complex with Novel Sulfamide Binders To Be Published.
Page generated: Sun Aug 11 04:41:07 2024

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