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Mercury in PDB 6i3e: Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide, PDB code: 6i3e was solved by S.Gloeckner, K.Ngo, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.18 / 1.07
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.483, 41.487, 71.915, 90.00, 104.22, 90.00
R / Rfree (%) 12.9 / 14.7

Other elements in 6i3e:

The structure of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 3 atoms

Mercury Binding Sites:

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide (pdb code 6i3e). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide, PDB code: 6i3e:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 6i3e

Go back to Mercury Binding Sites List in 6i3e
Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide


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 4-Butylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg306

b:11.2
occ:0.40
HG A:MBO307 1.0 9.3 0.6
CE1 A:MBO307 1.6 12.0 0.6
CE2 A:MBO307 2.1 13.8 0.6
SG A:CYS206 2.4 9.8 0.4
CE6 A:MBO307 2.9 12.6 0.6
O A:GLN137 2.9 8.3 1.0
HA A:CYS206 3.1 8.6 0.6
O A:GLU205 3.1 9.9 1.0
HA A:CYS206 3.2 9.4 0.4
SG A:CYS206 3.2 8.0 0.6
HA A:PRO138 3.3 10.5 1.0
C A:GLN137 3.3 8.3 1.0
CB A:CYS206 3.4 9.5 0.4
C A:GLU205 3.4 8.0 1.0
HB3 A:CYS206 3.5 11.4 0.4
CE3 A:MBO307 3.5 13.8 0.6
CA A:CYS206 3.5 7.8 0.4
H A:GLN137 3.5 11.1 1.0
CA A:CYS206 3.6 7.2 0.6
N A:CYS206 3.6 6.8 0.6
N A:CYS206 3.6 7.2 0.4
CB A:CYS206 3.7 7.8 0.6
N A:GLN137 3.7 9.2 1.0
H A:GLU205 3.7 9.0 1.0
O A:HOH545 3.7 19.9 1.0
HB3 A:CYS206 3.7 9.4 0.6
HB3 A:LEU204 3.7 12.3 1.0
O A:VAL135 3.9 11.0 1.0
N A:PRO138 3.9 8.6 1.0
N A:GLU205 4.0 7.5 1.0
CE5 A:MBO307 4.0 13.3 0.6
CA A:GLN137 4.0 8.7 1.0
CA A:PRO138 4.0 8.8 1.0
C A:GLN136 4.1 9.7 1.0
H A:CYS206 4.2 8.1 0.6
H A:CYS206 4.2 8.6 0.4
HB2 A:CYS206 4.2 11.4 0.4
CA A:GLU205 4.2 7.6 1.0
CE4 A:MBO307 4.2 14.2 0.6
O A:HOH528 4.3 22.9 1.0
HA A:GLN137 4.3 10.4 1.0
HA A:GLN136 4.4 12.9 1.0
C A:VAL135 4.4 9.7 1.0
HB2 A:GLU205 4.5 9.7 1.0
HD3 A:PRO138 4.6 12.4 1.0
HB2 A:CYS206 4.6 9.4 0.6
HA A:VAL135 4.6 12.1 1.0
CB A:LEU204 4.7 10.3 1.0
C A:LEU204 4.7 7.3 1.0
O A:GLN136 4.7 11.1 1.0
CA A:GLN136 4.7 10.8 1.0
HB3 A:PRO138 4.7 13.0 1.0
N A:GLN136 4.8 9.5 1.0
CD A:PRO138 4.8 10.3 1.0
HB2 A:LEU204 4.9 12.3 1.0
CB A:GLU205 4.9 8.0 1.0
HD22 A:LEU204 5.0 17.0 1.0

Mercury binding site 2 out of 2 in 6i3e

Go back to Mercury Binding Sites List in 6i3e
Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg307

b:9.3
occ:0.60
HG A:MBO307 0.0 9.3 0.6
HG A:HG306 1.0 11.2 0.4
SG A:CYS206 1.6 9.8 0.4
CE1 A:MBO307 2.1 12.0 0.6
SG A:CYS206 2.4 8.0 0.6
CB A:CYS206 2.9 9.5 0.4
O A:VAL135 3.0 11.0 1.0
CE6 A:MBO307 3.0 12.6 0.6
CE2 A:MBO307 3.0 13.8 0.6
O A:GLN137 3.1 8.3 1.0
HB3 A:CYS206 3.1 11.4 0.4
HB3 A:LEU204 3.1 12.3 1.0
CB A:CYS206 3.2 7.8 0.6
H A:GLN137 3.3 11.1 1.0
HA A:CYS206 3.3 8.6 0.6
HB3 A:CYS206 3.3 9.4 0.6
HA A:CYS206 3.4 9.4 0.4
CA A:CYS206 3.5 7.8 0.4
C A:VAL135 3.6 9.7 1.0
CA A:CYS206 3.6 7.2 0.6
N A:GLN137 3.6 9.2 1.0
N A:CYS206 3.7 6.8 0.6
N A:CYS206 3.7 7.2 0.4
HB2 A:CYS206 3.7 11.4 0.4
HA A:VAL135 3.7 12.1 1.0
C A:GLN137 3.7 8.3 1.0
C A:GLU205 3.8 8.0 1.0
O A:GLU205 3.8 9.9 1.0
H A:GLU205 3.8 9.0 1.0
HA A:GLN136 3.9 12.9 1.0
O A:HOH545 4.0 19.9 1.0
CB A:LEU204 4.0 10.3 1.0
C A:GLN136 4.0 9.7 1.0
N A:GLU205 4.0 7.5 1.0
H A:CYS206 4.1 8.1 0.6
HA A:PRO138 4.1 10.5 1.0
H A:CYS206 4.1 8.6 0.4
HB2 A:CYS206 4.1 9.4 0.6
HB2 A:LEU204 4.2 12.3 1.0
N A:GLN136 4.2 9.5 1.0
CA A:VAL135 4.2 10.1 1.0
CA A:GLN137 4.2 8.7 1.0
CA A:GLN136 4.3 10.8 1.0
HD13 A:LEU204 4.3 16.4 1.0
CE5 A:MBO307 4.3 13.3 0.6
CE3 A:MBO307 4.3 13.8 0.6
C A:LEU204 4.4 7.3 1.0
HD22 A:LEU204 4.5 17.0 1.0
HB A:VAL135 4.5 13.0 1.0
CA A:GLU205 4.5 7.6 1.0
N A:PRO138 4.5 8.6 1.0
O A:ALA134 4.6 8.7 1.0
HA A:GLN137 4.7 10.4 1.0
CA A:LEU204 4.8 8.6 1.0
CA A:PRO138 4.8 8.8 1.0
O A:GLN136 4.8 11.1 1.0
CE4 A:MBO307 4.9 14.2 0.6
H A:GLN136 4.9 11.4 1.0
HA A:LEU204 4.9 10.3 1.0
CG A:LEU204 5.0 12.9 1.0
C A:CYS206 5.0 7.5 0.4
O A:LEU204 5.0 7.2 1.0
CB A:VAL135 5.0 10.8 1.0

Reference:

S.Gloeckner, K.Ngo, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide To Be Published.
Page generated: Sun Dec 13 19:15:17 2020

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