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Mercury in PDB 5m78: Human Carbonic Anhydrase II in Complex with Fragment-Like Inhibitor.

Enzymatic activity of Human Carbonic Anhydrase II in Complex with Fragment-Like Inhibitor.

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Fragment-Like Inhibitor.:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with Fragment-Like Inhibitor., PDB code: 5m78 was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.63 / 1.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.439, 41.423, 72.243, 90.00, 104.75, 90.00
R / Rfree (%) 12.5 / 14.4

Other elements in 5m78:

The structure of Human Carbonic Anhydrase II in Complex with Fragment-Like Inhibitor. 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 in Complex with Fragment-Like Inhibitor. (pdb code 5m78). 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 in Complex with Fragment-Like Inhibitor., PDB code: 5m78:

Mercury binding site 1 out of 1 in 5m78

Go back to Mercury Binding Sites List in 5m78
Mercury binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with Fragment-Like Inhibitor.


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 in Complex with Fragment-Like Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg303

b:8.7
occ:0.75
 HG A:MBO303 0.0 8.7 0.8
CE1 A:MBO303 2.1 8.8 0.8
HB3 A:CYS206 2.3 11.0 0.2
SG A:CYS206 2.4 7.5 0.8
O A:GLN137 3.0 8.7 0.6
CE2 A:MBO303 3.0 9.8 0.8
O A:GLN137 3.0 9.0 0.4
O A:HOH500 3.0 10.5 0.8
HA A:CYS206 3.0 7.7 0.8
CE6 A:MBO303 3.0 10.1 0.8
HA A:CYS206 3.1 9.6 0.2
CB A:CYS206 3.1 9.2 0.2
O A:GLU205 3.1 8.6 1.0
CB A:CYS206 3.3 7.4 0.8
C A:GLU205 3.4 7.4 1.0
C A:GLN137 3.4 8.6 0.6
C A:GLN137 3.4 8.9 0.4
CA A:CYS206 3.4 8.0 0.2
CA A:CYS206 3.4 6.4 0.8
HB3 A:CYS206 3.4 8.9 0.8
HA A:PRO138 3.5 11.8 1.0
H A:GLN137 3.5 11.1 0.4
H A:GLN137 3.5 10.8 0.6
HB2 A:CYS206 3.5 11.0 0.2
N A:CYS206 3.6 6.8 0.8
N A:CYS206 3.6 7.6 0.2
N A:GLN137 3.7 9.2 0.4
N A:GLN137 3.7 9.0 0.6
O A:HOH533 3.8 15.2 1.0
H A:GLU205 3.9 9.5 1.0
N A:PRO138 4.0 9.1 1.0
HB3 A:LEU204 4.1 14.3 1.0
CA A:GLN137 4.1 9.0 0.6
CA A:GLN137 4.1 9.1 0.4
C A:GLN136 4.1 9.8 1.0
N A:GLU205 4.1 7.9 1.0
HB2 A:CYS206 4.1 8.9 0.8
O A:VAL135 4.2 11.9 1.0
CA A:PRO138 4.2 9.8 1.0
HA A:GLN136 4.2 13.5 1.0
H A:CYS206 4.3 8.1 0.8
H A:CYS206 4.3 9.1 0.2
CA A:GLU205 4.3 8.0 1.0
CE3 A:MBO303 4.3 10.7 0.8
CE5 A:MBO303 4.4 11.0 0.8
HA A:GLN137 4.4 10.8 0.6
HB2 A:GLU205 4.4 10.3 1.0
HA A:GLN137 4.4 10.9 0.4
C A:VAL135 4.5 10.7 1.0
SG A:CYS206 4.5 10.0 0.2
HA A:VAL135 4.5 12.0 1.0
HG A:CYS206 4.5 12.0 0.2
CA A:GLN136 4.6 11.2 1.0
O A:GLN136 4.7 11.7 1.0
HD3 A:PRO138 4.8 12.3 1.0
N A:GLN136 4.8 10.5 1.0
C A:LEU204 4.8 8.0 1.0
CE4 A:MBO303 4.9 10.9 0.8
CB A:GLU205 4.9 8.6 1.0
C A:CYS206 4.9 6.8 0.8
C A:CYS206 4.9 7.5 0.2
HB3 A:PRO138 5.0 13.8 1.0

Reference:

S.Gloeckner, A.Heine, G.Klebe. Fragment-Screening Against Human Carbonic Anhydrase II To Be Published.
Page generated: Sun Aug 11 06:50:30 2024

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