Mercury in PDB 6rob: Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide
Enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide
All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide:
4.2.1.1;
Protein crystallography data
The structure of Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide, PDB code: 6rob
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)
|
40.94 /
0.93
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.297,
41.486,
72.238,
90.00,
104.53,
90.00
|
R / Rfree (%)
|
11.2 /
12
|
Other elements in 6rob:
The structure of Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide 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-Cyanobenzenesulfonamide
(pdb code 6rob). 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-Cyanobenzenesulfonamide, PDB code: 6rob:
Jump to Mercury binding site number:
1;
2;
Mercury binding site 1 out
of 2 in 6rob
Go back to
Mercury Binding Sites List in 6rob
Mercury binding site 1 out
of 2 in the Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide
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-Cyanobenzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg304
b:6.6
occ:0.20
|
HG
|
A:BE7305
|
1.2
|
8.4
|
0.8
|
SG
|
A:CYS206
|
1.4
|
7.5
|
0.8
|
HB3
|
A:CYS206
|
2.2
|
7.3
|
0.2
|
SG
|
A:CYS206
|
2.4
|
5.7
|
0.2
|
O
|
A:HOH536
|
2.4
|
20.6
|
1.0
|
CB
|
A:CYS206
|
2.7
|
6.1
|
0.2
|
CB
|
A:CYS206
|
2.9
|
6.1
|
0.8
|
O
|
A:VAL135
|
3.1
|
9.3
|
1.0
|
HB3
|
A:CYS206
|
3.1
|
7.4
|
0.8
|
O
|
A:GLN137
|
3.2
|
7.0
|
1.0
|
HB3
|
A:LEU204
|
3.3
|
8.5
|
1.0
|
HA
|
A:CYS206
|
3.3
|
6.3
|
0.8
|
C5
|
A:BE7305
|
3.4
|
9.0
|
0.8
|
H
|
A:GLN137
|
3.5
|
8.7
|
0.5
|
H
|
A:GLN137
|
3.5
|
8.7
|
0.5
|
HB2
|
A:CYS206
|
3.5
|
7.3
|
0.2
|
CA
|
A:CYS206
|
3.5
|
5.8
|
0.2
|
CA
|
A:CYS206
|
3.5
|
5.2
|
0.8
|
HA
|
A:CYS206
|
3.6
|
6.9
|
0.2
|
C
|
A:VAL135
|
3.6
|
8.0
|
1.0
|
HB2
|
A:CYS206
|
3.6
|
7.4
|
0.8
|
HA
|
A:VAL135
|
3.6
|
9.7
|
1.0
|
N
|
A:CYS206
|
3.7
|
5.7
|
0.2
|
N
|
A:GLN137
|
3.7
|
7.2
|
1.0
|
O
|
A:GLU205
|
3.7
|
6.8
|
1.0
|
N
|
A:CYS206
|
3.7
|
5.1
|
0.8
|
C
|
A:GLU205
|
3.7
|
5.5
|
1.0
|
O
|
A:HOH556
|
3.8
|
12.9
|
1.0
|
C
|
A:GLN137
|
3.8
|
6.5
|
1.0
|
HA
|
A:GLN136
|
3.9
|
11.0
|
0.5
|
HA
|
A:GLN136
|
3.9
|
10.2
|
0.5
|
H
|
A:GLU205
|
4.0
|
6.6
|
1.0
|
C6
|
A:BE7305
|
4.0
|
9.5
|
0.8
|
C
|
A:GLN136
|
4.1
|
7.8
|
0.5
|
H
|
A:CYS206
|
4.1
|
6.8
|
0.2
|
C
|
A:GLN136
|
4.1
|
8.1
|
0.5
|
CA
|
A:VAL135
|
4.2
|
8.0
|
1.0
|
N
|
A:GLN136
|
4.2
|
8.3
|
0.5
|
N
|
A:GLU205
|
4.2
|
5.5
|
1.0
|
N
|
A:GLN136
|
4.2
|
7.9
|
0.5
|
HA
|
A:PRO138
|
4.2
|
8.8
|
0.4
|
CB
|
A:LEU204
|
4.3
|
7.1
|
1.0
|
CA
|
A:GLN136
|
4.3
|
9.2
|
0.5
|
H
|
A:CYS206
|
4.3
|
6.1
|
0.8
|
HA
|
A:PRO138
|
4.3
|
8.4
|
0.6
|
CA
|
A:GLN136
|
4.3
|
8.5
|
0.5
|
C4
|
A:BE7305
|
4.3
|
9.5
|
0.8
|
CA
|
A:GLN137
|
4.4
|
6.7
|
1.0
|
HD13
|
A:LEU204
|
4.4
|
12.7
|
1.0
|
HB
|
A:VAL135
|
4.4
|
11.5
|
1.0
|
HB2
|
A:LEU204
|
4.5
|
8.5
|
1.0
|
CA
|
A:GLU205
|
4.6
|
5.3
|
1.0
|
C
|
A:LEU204
|
4.6
|
5.3
|
1.0
|
O
|
A:ALA134
|
4.6
|
7.2
|
1.0
|
HD22
|
A:LEU204
|
4.7
|
12.4
|
1.0
|
N
|
A:PRO138
|
4.7
|
6.6
|
0.6
|
N
|
A:PRO138
|
4.7
|
7.0
|
0.4
|
O
|
A:GLN136
|
4.8
|
8.6
|
0.5
|
H
|
A:GLN136
|
4.8
|
9.9
|
0.5
|
H
|
A:GLN136
|
4.8
|
9.5
|
0.5
|
HA
|
A:GLN137
|
4.9
|
8.0
|
1.0
|
O
|
A:GLN136
|
4.9
|
8.6
|
0.5
|
CA
|
A:PRO138
|
4.9
|
7.3
|
0.4
|
CB
|
A:VAL135
|
4.9
|
9.6
|
1.0
|
CA
|
A:PRO138
|
4.9
|
7.0
|
0.6
|
C
|
A:CYS206
|
4.9
|
5.5
|
0.2
|
CA
|
A:LEU204
|
5.0
|
6.0
|
1.0
|
C
|
A:CYS206
|
5.0
|
5.0
|
0.8
|
|
Mercury binding site 2 out
of 2 in 6rob
Go back to
Mercury Binding Sites List in 6rob
Mercury binding site 2 out
of 2 in the Human Carbonic Anhydrase II in Complex with 4-Cyanobenzenesulfonamide
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-Cyanobenzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg305
b:8.4
occ:0.80
|
HG
|
A:BE7305
|
0.0
|
8.4
|
0.8
|
HG
|
A:HG304
|
1.2
|
6.6
|
0.2
|
C5
|
A:BE7305
|
2.2
|
9.0
|
0.8
|
SG
|
A:CYS206
|
2.3
|
7.5
|
0.8
|
HB3
|
A:CYS206
|
2.5
|
7.3
|
0.2
|
O
|
A:HOH536
|
2.9
|
20.6
|
1.0
|
O
|
A:GLN137
|
3.0
|
7.0
|
1.0
|
O
|
A:GLU205
|
3.0
|
6.8
|
1.0
|
HA
|
A:CYS206
|
3.0
|
6.3
|
0.8
|
C4
|
A:BE7305
|
3.1
|
9.5
|
0.8
|
CB
|
A:CYS206
|
3.1
|
6.1
|
0.2
|
C6
|
A:BE7305
|
3.1
|
9.5
|
0.8
|
HA
|
A:PRO138
|
3.2
|
8.8
|
0.4
|
HA
|
A:CYS206
|
3.2
|
6.9
|
0.2
|
HA
|
A:PRO138
|
3.3
|
8.4
|
0.6
|
SG
|
A:CYS206
|
3.3
|
5.7
|
0.2
|
C
|
A:GLU205
|
3.4
|
5.5
|
1.0
|
C
|
A:GLN137
|
3.4
|
6.5
|
1.0
|
CB
|
A:CYS206
|
3.4
|
6.1
|
0.8
|
CA
|
A:CYS206
|
3.5
|
5.8
|
0.2
|
CA
|
A:CYS206
|
3.5
|
5.2
|
0.8
|
HB3
|
A:CYS206
|
3.6
|
7.4
|
0.8
|
N
|
A:CYS206
|
3.6
|
5.7
|
0.2
|
N
|
A:CYS206
|
3.7
|
5.1
|
0.8
|
O
|
A:HOH556
|
3.7
|
12.9
|
1.0
|
H
|
A:GLN137
|
3.8
|
8.7
|
0.5
|
H
|
A:GLN137
|
3.8
|
8.7
|
0.5
|
N
|
A:GLN137
|
3.9
|
7.2
|
1.0
|
N
|
A:PRO138
|
3.9
|
6.6
|
0.6
|
N
|
A:PRO138
|
3.9
|
7.0
|
0.4
|
H
|
A:GLU205
|
4.0
|
6.6
|
1.0
|
CA
|
A:PRO138
|
4.0
|
7.3
|
0.4
|
HB2
|
A:CYS206
|
4.0
|
7.3
|
0.2
|
CA
|
A:PRO138
|
4.0
|
7.0
|
0.6
|
HB3
|
A:LEU204
|
4.2
|
8.5
|
1.0
|
CA
|
A:GLN137
|
4.2
|
6.7
|
1.0
|
O
|
A:VAL135
|
4.2
|
9.3
|
1.0
|
N
|
A:GLU205
|
4.2
|
5.5
|
1.0
|
HB2
|
A:CYS206
|
4.2
|
7.4
|
0.8
|
C
|
A:GLN136
|
4.2
|
7.8
|
0.5
|
H
|
A:CYS206
|
4.2
|
6.8
|
0.2
|
C
|
A:GLN136
|
4.3
|
8.1
|
0.5
|
CA
|
A:GLU205
|
4.3
|
5.3
|
1.0
|
H
|
A:CYS206
|
4.4
|
6.1
|
0.8
|
C3
|
A:BE7305
|
4.4
|
10.0
|
0.8
|
C7
|
A:BE7305
|
4.4
|
9.6
|
0.8
|
HA
|
A:GLN136
|
4.4
|
11.0
|
0.5
|
HA
|
A:GLN136
|
4.5
|
10.2
|
0.5
|
HA
|
A:GLN137
|
4.5
|
8.0
|
1.0
|
HB2
|
A:GLU205
|
4.5
|
7.1
|
1.0
|
C
|
A:VAL135
|
4.6
|
8.0
|
1.0
|
O
|
A:GLN136
|
4.7
|
8.6
|
0.5
|
HA
|
A:VAL135
|
4.7
|
9.7
|
1.0
|
HD3
|
A:PRO138
|
4.7
|
8.5
|
0.6
|
HB3
|
A:PRO138
|
4.7
|
9.8
|
0.4
|
O
|
A:GLN136
|
4.8
|
8.6
|
0.5
|
CA
|
A:GLN136
|
4.8
|
9.2
|
0.5
|
HD3
|
A:PRO138
|
4.8
|
9.1
|
0.4
|
CA
|
A:GLN136
|
4.8
|
8.5
|
0.5
|
O
|
A:HOH585
|
4.8
|
29.5
|
1.0
|
C
|
A:PRO138
|
4.8
|
6.3
|
0.6
|
CD
|
A:PRO138
|
4.8
|
7.1
|
0.6
|
HG3
|
A:PRO138
|
4.9
|
9.2
|
0.6
|
C2
|
A:BE7305
|
4.9
|
9.9
|
0.8
|
C
|
A:PRO138
|
4.9
|
6.8
|
0.4
|
CB
|
A:GLU205
|
4.9
|
5.9
|
1.0
|
N
|
A:GLN136
|
5.0
|
8.3
|
0.5
|
CD
|
A:PRO138
|
5.0
|
7.6
|
0.4
|
C
|
A:LEU204
|
5.0
|
5.3
|
1.0
|
N
|
A:GLN136
|
5.0
|
7.9
|
0.5
|
C
|
A:CYS206
|
5.0
|
5.0
|
0.8
|
CB
|
A:PRO138
|
5.0
|
8.1
|
0.4
|
C
|
A:CYS206
|
5.0
|
5.5
|
0.2
|
|
Reference:
S.Glockner,
K.Ngo,
B.Wagner,
A.Heine,
G.Klebe.
The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32230853
DOI: 10.3390/BIOM10040509
Page generated: Sun Aug 11 08:05:18 2024
|