Mercury in PDB 6sdl: Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide
Enzymatic activity of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide
All present enzymatic activity of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide:
4.2.1.1;
Protein crystallography data
The structure of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide, PDB code: 6sdl
was solved by
S.Gloeckner,
H.D.Gerber,
A.Heine,
G.Klebe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
39.94 /
1.08
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.323,
41.696,
72.103,
90.00,
104.32,
90.00
|
R / Rfree (%)
|
13.6 /
15.4
|
Other elements in 6sdl:
The structure of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide also contains other interesting chemical elements:
Mercury Binding Sites:
The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide
(pdb code 6sdl). 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 (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide, PDB code: 6sdl:
Jump to Mercury binding site number:
1;
2;
Mercury binding site 1 out
of 2 in 6sdl
Go back to
Mercury Binding Sites List in 6sdl
Mercury binding site 1 out
of 2 in the Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide
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 (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg304
b:10.9
occ:0.40
|
HG
|
A:BE7305
|
1.1
|
11.1
|
0.6
|
C5
|
A:BE7305
|
1.7
|
13.3
|
0.6
|
C4
|
A:BE7305
|
2.2
|
13.5
|
0.6
|
SG
|
A:CYS206
|
2.3
|
10.7
|
0.4
|
O
|
A:GLN137
|
2.9
|
9.9
|
0.4
|
C6
|
A:BE7305
|
2.9
|
14.3
|
0.6
|
O
|
A:GLU205
|
3.0
|
10.3
|
1.0
|
O
|
A:GLN137
|
3.0
|
8.9
|
0.6
|
HA
|
A:CYS206
|
3.0
|
9.2
|
0.6
|
SG
|
A:CYS206
|
3.2
|
9.1
|
0.6
|
HA
|
A:CYS206
|
3.2
|
11.3
|
0.4
|
HA
|
A:PRO138
|
3.3
|
12.5
|
1.0
|
CB
|
A:CYS206
|
3.3
|
11.5
|
0.4
|
C
|
A:GLU205
|
3.3
|
8.9
|
1.0
|
C
|
A:GLN137
|
3.3
|
9.8
|
0.4
|
C
|
A:GLN137
|
3.4
|
9.2
|
0.6
|
HB3
|
A:CYS206
|
3.5
|
13.8
|
0.4
|
CA
|
A:CYS206
|
3.5
|
9.4
|
0.4
|
CA
|
A:CYS206
|
3.6
|
7.7
|
0.6
|
C3
|
A:BE7305
|
3.6
|
15.2
|
0.6
|
H
|
A:GLN137
|
3.6
|
12.4
|
0.4
|
N
|
A:CYS206
|
3.6
|
7.4
|
0.6
|
O
|
A:HOH532
|
3.6
|
22.7
|
1.0
|
H
|
A:GLN137
|
3.6
|
11.8
|
0.6
|
N
|
A:CYS206
|
3.7
|
8.7
|
0.4
|
CB
|
A:CYS206
|
3.7
|
8.7
|
0.6
|
N
|
A:GLN137
|
3.7
|
10.3
|
0.4
|
N
|
A:GLN137
|
3.8
|
9.8
|
0.6
|
H
|
A:GLU205
|
3.8
|
11.0
|
1.0
|
HB3
|
A:CYS206
|
3.8
|
10.5
|
0.6
|
N
|
A:PRO138
|
3.9
|
9.7
|
1.0
|
HB3
|
A:LEU204
|
3.9
|
12.4
|
1.0
|
O
|
A:VAL135
|
4.0
|
13.2
|
1.0
|
CA
|
A:PRO138
|
4.0
|
10.4
|
1.0
|
N
|
A:GLU205
|
4.0
|
9.2
|
1.0
|
C7
|
A:BE7305
|
4.1
|
15.7
|
0.6
|
CA
|
A:GLN137
|
4.1
|
10.2
|
0.4
|
CA
|
A:GLN137
|
4.1
|
9.8
|
0.6
|
HB2
|
A:CYS206
|
4.2
|
13.8
|
0.4
|
HG
|
A:CYS206
|
4.2
|
10.9
|
0.6
|
CA
|
A:GLU205
|
4.2
|
8.8
|
1.0
|
C
|
A:GLN136
|
4.2
|
11.2
|
1.0
|
H
|
A:CYS206
|
4.3
|
8.9
|
0.6
|
C2
|
A:BE7305
|
4.3
|
17.0
|
0.6
|
H
|
A:CYS206
|
4.3
|
10.5
|
0.4
|
HA
|
A:GLN137
|
4.4
|
11.7
|
0.6
|
HA
|
A:GLN136
|
4.4
|
15.0
|
1.0
|
HA
|
A:GLN137
|
4.4
|
12.2
|
0.4
|
HB2
|
A:GLU205
|
4.4
|
11.3
|
1.0
|
C
|
A:VAL135
|
4.5
|
11.1
|
1.0
|
HD3
|
A:PRO138
|
4.6
|
13.4
|
1.0
|
HB2
|
A:CYS206
|
4.6
|
10.5
|
0.6
|
HA
|
A:VAL135
|
4.7
|
13.2
|
1.0
|
HB3
|
A:PRO138
|
4.7
|
13.8
|
1.0
|
CA
|
A:GLN136
|
4.7
|
12.5
|
1.0
|
O
|
A:GLN136
|
4.7
|
12.8
|
1.0
|
C
|
A:LEU204
|
4.8
|
8.2
|
1.0
|
CD
|
A:PRO138
|
4.9
|
11.2
|
1.0
|
CB
|
A:GLU205
|
4.9
|
9.4
|
1.0
|
CB
|
A:LEU204
|
4.9
|
10.4
|
1.0
|
N
|
A:GLN136
|
4.9
|
11.2
|
1.0
|
CB
|
A:PRO138
|
5.0
|
11.5
|
1.0
|
C
|
A:PRO138
|
5.0
|
9.2
|
1.0
|
|
Mercury binding site 2 out
of 2 in 6sdl
Go back to
Mercury Binding Sites List in 6sdl
Mercury binding site 2 out
of 2 in the Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide
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 (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg305
b:11.1
occ:0.60
|
HG
|
A:BE7305
|
0.0
|
11.1
|
0.6
|
HG
|
A:HG304
|
1.1
|
10.9
|
0.4
|
SG
|
A:CYS206
|
1.4
|
10.7
|
0.4
|
C5
|
A:BE7305
|
2.2
|
13.3
|
0.6
|
SG
|
A:CYS206
|
2.3
|
9.1
|
0.6
|
CB
|
A:CYS206
|
2.8
|
11.5
|
0.4
|
HB3
|
A:CYS206
|
3.0
|
13.8
|
0.4
|
O
|
A:VAL135
|
3.0
|
13.2
|
1.0
|
O
|
A:GLN137
|
3.1
|
9.9
|
0.4
|
C6
|
A:BE7305
|
3.1
|
14.3
|
0.6
|
O
|
A:GLN137
|
3.1
|
8.9
|
0.6
|
HG
|
A:CYS206
|
3.1
|
10.9
|
0.6
|
C4
|
A:BE7305
|
3.2
|
13.5
|
0.6
|
CB
|
A:CYS206
|
3.2
|
8.7
|
0.6
|
HB3
|
A:LEU204
|
3.2
|
12.4
|
1.0
|
HA
|
A:CYS206
|
3.2
|
9.2
|
0.6
|
H
|
A:GLN137
|
3.2
|
12.4
|
0.4
|
H
|
A:GLN137
|
3.3
|
11.8
|
0.6
|
HB3
|
A:CYS206
|
3.3
|
10.5
|
0.6
|
HA
|
A:CYS206
|
3.4
|
11.3
|
0.4
|
CA
|
A:CYS206
|
3.5
|
9.4
|
0.4
|
HB2
|
A:CYS206
|
3.5
|
13.8
|
0.4
|
C
|
A:VAL135
|
3.5
|
11.1
|
1.0
|
CA
|
A:CYS206
|
3.5
|
7.7
|
0.6
|
N
|
A:GLN137
|
3.6
|
10.3
|
0.4
|
N
|
A:GLN137
|
3.6
|
9.8
|
0.6
|
HA
|
A:VAL135
|
3.7
|
13.2
|
1.0
|
N
|
A:CYS206
|
3.7
|
7.4
|
0.6
|
O
|
A:GLU205
|
3.7
|
10.3
|
1.0
|
C
|
A:GLN137
|
3.7
|
9.8
|
0.4
|
N
|
A:CYS206
|
3.7
|
8.7
|
0.4
|
C
|
A:GLU205
|
3.7
|
8.9
|
1.0
|
C
|
A:GLN137
|
3.7
|
9.2
|
0.6
|
HA
|
A:GLN136
|
3.9
|
15.0
|
1.0
|
O
|
A:HOH532
|
3.9
|
22.7
|
1.0
|
H
|
A:GLU205
|
3.9
|
11.0
|
1.0
|
C
|
A:GLN136
|
4.1
|
11.2
|
1.0
|
HB2
|
A:CYS206
|
4.1
|
10.5
|
0.6
|
HA
|
A:PRO138
|
4.1
|
12.5
|
1.0
|
N
|
A:GLU205
|
4.1
|
9.2
|
1.0
|
H
|
A:CYS206
|
4.1
|
8.9
|
0.6
|
CB
|
A:LEU204
|
4.2
|
10.4
|
1.0
|
CA
|
A:VAL135
|
4.2
|
11.0
|
1.0
|
N
|
A:GLN136
|
4.2
|
11.2
|
1.0
|
H
|
A:CYS206
|
4.2
|
10.5
|
0.4
|
CA
|
A:GLN136
|
4.3
|
12.5
|
1.0
|
CA
|
A:GLN137
|
4.3
|
10.2
|
0.4
|
CA
|
A:GLN137
|
4.3
|
9.8
|
0.6
|
HB2
|
A:LEU204
|
4.3
|
12.4
|
1.0
|
C7
|
A:BE7305
|
4.4
|
15.7
|
0.6
|
HD13
|
A:LEU204
|
4.4
|
17.5
|
1.0
|
C3
|
A:BE7305
|
4.5
|
15.2
|
0.6
|
HB
|
A:VAL135
|
4.5
|
14.2
|
1.0
|
N
|
A:PRO138
|
4.5
|
9.7
|
1.0
|
C
|
A:LEU204
|
4.5
|
8.2
|
1.0
|
CA
|
A:GLU205
|
4.5
|
8.8
|
1.0
|
HD22
|
A:LEU204
|
4.6
|
19.0
|
1.0
|
O
|
A:ALA134
|
4.6
|
10.0
|
1.0
|
HA
|
A:GLN137
|
4.7
|
11.7
|
0.6
|
HA
|
A:GLN137
|
4.7
|
12.2
|
0.4
|
CA
|
A:PRO138
|
4.8
|
10.4
|
1.0
|
O
|
A:GLN136
|
4.8
|
12.8
|
1.0
|
CA
|
A:LEU204
|
4.9
|
8.7
|
1.0
|
H
|
A:GLN136
|
4.9
|
13.5
|
1.0
|
CB
|
A:VAL135
|
4.9
|
11.8
|
1.0
|
C2
|
A:BE7305
|
4.9
|
17.0
|
0.6
|
C
|
A:CYS206
|
5.0
|
8.6
|
0.4
|
HA
|
A:LEU204
|
5.0
|
10.4
|
1.0
|
|
Reference:
S.Gloeckner,
H.D.Gerber,
A.Heine,
G.Klebe.
Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)-2-Methylpropyl) -4-Sulfamoylbenzamide To Be Published.
Page generated: Sun Aug 11 08:16:42 2024
|