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:
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
![](/pictures/HG/pdb/i3/6i3e-HG-sphere_01.jpg) Mono view
![](/pictures/HG/pdb/i3/6i3e-HG-sphere_01_stereo.jpg) 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
![](/pictures/HG/pdb/i3/6i3e-HG-sphere_02.jpg) Mono view
![](/pictures/HG/pdb/i3/6i3e-HG-sphere_02_stereo.jpg) 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 Aug 11 07:23:54 2024
|