Mercury in PDB 6i2f: Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide
Enzymatic activity of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide
All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide:
4.2.1.1;
Protein crystallography data
The structure of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide, PDB code: 6i2f
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)
|
23.78 /
1.20
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.223,
41.398,
72.031,
90.00,
104.39,
90.00
|
|
R / Rfree (%)
|
11.6 /
13.9
|
Other elements in 6i2f:
The structure of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide 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- Propoxybenzenesulfonamide
(pdb code 6i2f). This binding sites where shown within
5.0 Angstroms radius around Mercury atom.
In total 3 binding sites of Mercury where determined in the
Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide, PDB code: 6i2f:
Jump to Mercury binding site number:
1;
2;
3;
Mercury binding site 1 out
of 3 in 6i2f
Go back to
Mercury Binding Sites List in 6i2f
Mercury binding site 1 out
of 3 in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide
 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- Propoxybenzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg302
b:7.3
occ:0.23
|
SG
|
A:CYS206
|
1.3
|
13.6
|
0.8
|
|
HG
|
A:MBO304
|
1.3
|
12.8
|
0.8
|
|
SG
|
A:CYS206
|
2.4
|
7.4
|
0.2
|
|
O
|
A:HOH545
|
2.5
|
19.8
|
1.0
|
|
CB
|
A:CYS206
|
2.8
|
11.2
|
0.8
|
|
HB3
|
A:CYS206
|
3.0
|
8.7
|
0.2
|
|
O
|
A:VAL135
|
3.0
|
12.4
|
1.0
|
|
CB
|
A:CYS206
|
3.1
|
7.2
|
0.2
|
|
HB3
|
A:CYS206
|
3.1
|
13.4
|
0.8
|
|
CE1
|
A:MBO304
|
3.2
|
11.7
|
0.8
|
|
O
|
A:GLN137
|
3.2
|
9.2
|
1.0
|
|
H
|
A:GLN137
|
3.3
|
11.7
|
0.5
|
|
HB3
|
A:LEU204
|
3.3
|
11.3
|
1.0
|
|
H
|
A:GLN137
|
3.4
|
11.7
|
0.5
|
|
HA
|
A:CYS206
|
3.4
|
9.0
|
0.8
|
|
HA
|
A:CYS206
|
3.4
|
8.0
|
0.2
|
|
C
|
A:VAL135
|
3.5
|
10.2
|
1.0
|
|
HB2
|
A:CYS206
|
3.5
|
13.4
|
0.8
|
|
CA
|
A:CYS206
|
3.6
|
7.5
|
0.8
|
|
CA
|
A:CYS206
|
3.6
|
6.6
|
0.2
|
|
HA
|
A:VAL135
|
3.6
|
12.2
|
1.0
|
|
N
|
A:GLN137
|
3.6
|
9.8
|
1.0
|
|
N
|
A:CYS206
|
3.7
|
7.0
|
0.2
|
|
N
|
A:CYS206
|
3.8
|
7.1
|
0.8
|
|
HA
|
A:GLN136
|
3.8
|
14.0
|
0.5
|
|
C
|
A:GLU205
|
3.8
|
7.8
|
1.0
|
|
C
|
A:GLN137
|
3.8
|
9.6
|
1.0
|
|
O
|
A:GLU205
|
3.8
|
9.4
|
1.0
|
|
HA
|
A:GLN136
|
3.8
|
13.3
|
0.5
|
|
O
|
A:HOH557
|
3.9
|
18.2
|
1.0
|
|
C
|
A:GLN136
|
3.9
|
11.0
|
0.5
|
|
HB2
|
A:CYS206
|
4.0
|
8.7
|
0.2
|
|
H
|
A:GLU205
|
4.0
|
9.8
|
1.0
|
|
CE2
|
A:MBO304
|
4.0
|
13.8
|
0.8
|
|
N
|
A:GLN136
|
4.1
|
10.8
|
0.5
|
|
C
|
A:GLN136
|
4.1
|
10.5
|
0.5
|
|
H
|
A:CYS206
|
4.1
|
8.4
|
0.2
|
|
N
|
A:GLN136
|
4.1
|
10.5
|
0.5
|
|
O
|
A:HOH622
|
4.1
|
39.2
|
1.0
|
|
CA
|
A:VAL135
|
4.1
|
10.2
|
1.0
|
|
CA
|
A:GLN136
|
4.1
|
11.7
|
0.5
|
|
N
|
A:GLU205
|
4.2
|
8.1
|
1.0
|
|
CA
|
A:GLN136
|
4.2
|
11.1
|
0.5
|
|
CB
|
A:LEU204
|
4.2
|
9.4
|
1.0
|
|
HA
|
A:PRO138
|
4.3
|
12.1
|
1.0
|
|
CE6
|
A:MBO304
|
4.3
|
12.1
|
0.8
|
|
H
|
A:CYS206
|
4.3
|
8.5
|
0.8
|
|
CA
|
A:GLN137
|
4.3
|
9.7
|
1.0
|
|
HD13
|
A:LEU204
|
4.4
|
16.2
|
1.0
|
|
HB2
|
A:LEU204
|
4.4
|
11.3
|
1.0
|
|
HB
|
A:VAL135
|
4.4
|
13.4
|
1.0
|
|
HD22
|
A:LEU204
|
4.6
|
17.9
|
1.0
|
|
C
|
A:LEU204
|
4.6
|
7.7
|
1.0
|
|
O
|
A:ALA134
|
4.6
|
9.1
|
1.0
|
|
CA
|
A:GLU205
|
4.6
|
7.5
|
1.0
|
|
O
|
A:GLN136
|
4.6
|
11.4
|
0.5
|
|
N
|
A:PRO138
|
4.7
|
9.5
|
1.0
|
|
H
|
A:GLN136
|
4.8
|
12.9
|
0.5
|
|
H
|
A:GLN136
|
4.8
|
12.6
|
0.5
|
|
HA
|
A:GLN137
|
4.8
|
11.6
|
1.0
|
|
O
|
A:GLN136
|
4.9
|
10.9
|
0.5
|
|
CB
|
A:VAL135
|
4.9
|
11.2
|
1.0
|
|
CA
|
A:LEU204
|
4.9
|
7.7
|
1.0
|
|
CA
|
A:PRO138
|
4.9
|
10.1
|
1.0
|
|
C
|
A:CYS206
|
5.0
|
6.8
|
0.8
|
|
O
|
A:HOH501
|
5.0
|
29.9
|
1.0
|
|
Mercury binding site 2 out
of 3 in 6i2f
Go back to
Mercury Binding Sites List in 6i2f
Mercury binding site 2 out
of 3 in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide
 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- Propoxybenzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg303
b:25.4
occ:0.10
|
NE2
|
A:HIS64
|
1.1
|
17.6
|
0.6
|
|
HE2
|
A:HIS64
|
1.5
|
21.1
|
0.6
|
|
CD2
|
A:HIS64
|
1.6
|
16.3
|
0.6
|
|
HD2
|
A:HIS64
|
1.7
|
16.5
|
0.4
|
|
CE1
|
A:HIS64
|
1.8
|
17.5
|
0.6
|
|
HD2
|
A:HIS64
|
2.1
|
19.6
|
0.6
|
|
CG
|
A:HIS64
|
2.2
|
15.6
|
0.6
|
|
ND1
|
A:HIS64
|
2.3
|
17.0
|
0.6
|
|
HE1
|
A:HIS64
|
2.4
|
21.0
|
0.6
|
|
CD2
|
A:HIS64
|
2.6
|
13.7
|
0.4
|
|
O
|
A:ASN62
|
2.9
|
14.9
|
1.0
|
|
HB3
|
A:HIS64
|
3.1
|
17.1
|
0.4
|
|
CG
|
A:HIS64
|
3.4
|
14.0
|
0.4
|
|
HA3
|
A:GLY63
|
3.5
|
14.8
|
1.0
|
|
CB
|
A:HIS64
|
3.6
|
13.5
|
0.6
|
|
C
|
A:GLY63
|
3.6
|
12.5
|
1.0
|
|
N
|
A:HIS64
|
3.6
|
11.3
|
1.0
|
|
CB
|
A:HIS64
|
3.6
|
14.3
|
0.4
|
|
NE2
|
A:HIS64
|
3.7
|
15.3
|
0.4
|
|
H
|
A:HIS64
|
3.7
|
13.6
|
1.0
|
|
HE2
|
A:HIS64
|
3.9
|
18.3
|
0.4
|
|
HB2
|
A:HIS64
|
3.9
|
16.2
|
0.6
|
|
C
|
A:ASN62
|
4.0
|
12.8
|
1.0
|
|
CA
|
A:GLY63
|
4.0
|
12.3
|
1.0
|
|
O
|
A:GLY63
|
4.0
|
13.7
|
1.0
|
|
CA
|
A:HIS64
|
4.2
|
12.4
|
1.0
|
|
HZ2
|
A:TRP5
|
4.2
|
16.5
|
1.0
|
|
HB3
|
A:HIS64
|
4.2
|
16.2
|
0.6
|
|
CZ2
|
A:TRP5
|
4.3
|
13.7
|
1.0
|
|
N
|
A:GLY63
|
4.4
|
12.1
|
1.0
|
|
HA
|
A:HIS64
|
4.5
|
14.9
|
1.0
|
|
OD1
|
A:ASN62
|
4.5
|
11.4
|
1.0
|
|
HB2
|
A:HIS64
|
4.5
|
17.1
|
0.4
|
|
HB2
|
A:ASN62
|
4.6
|
16.2
|
1.0
|
|
ND1
|
A:HIS64
|
4.6
|
15.2
|
0.4
|
|
CH2
|
A:TRP5
|
4.7
|
13.3
|
1.0
|
|
O
|
A:HOH555
|
4.7
|
19.7
|
1.0
|
|
CE2
|
A:TRP5
|
4.7
|
13.1
|
1.0
|
|
CE1
|
A:HIS64
|
4.8
|
16.4
|
0.4
|
|
HH2
|
A:TRP5
|
4.8
|
15.9
|
1.0
|
|
O
|
A:HOH575
|
4.8
|
35.0
|
1.0
|
|
HA2
|
A:GLY63
|
4.9
|
14.8
|
1.0
|
|
CG
|
A:ASN62
|
4.9
|
12.9
|
1.0
|
|
HD2
|
A:LYS170
|
5.0
|
22.0
|
1.0
|
|
Mercury binding site 3 out
of 3 in 6i2f
Go back to
Mercury Binding Sites List in 6i2f
Mercury binding site 3 out
of 3 in the Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Mercury with other atoms in the Hg binding
site number 3 of Human Carbonic Anhydrase II in Complex with 4- Propoxybenzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg304
b:12.8
occ:0.77
|
HG
|
A:MBO304
|
0.0
|
12.8
|
0.8
|
|
HG
|
A:HG302
|
1.3
|
7.3
|
0.2
|
|
CE1
|
A:MBO304
|
2.0
|
11.7
|
0.8
|
|
SG
|
A:CYS206
|
2.3
|
13.6
|
0.8
|
|
O
|
A:GLN137
|
2.9
|
9.2
|
1.0
|
|
O
|
A:HOH545
|
2.9
|
19.8
|
1.0
|
|
CE6
|
A:MBO304
|
3.0
|
12.1
|
0.8
|
|
CE2
|
A:MBO304
|
3.0
|
13.8
|
0.8
|
|
O
|
A:GLU205
|
3.0
|
9.4
|
1.0
|
|
HA
|
A:CYS206
|
3.1
|
8.0
|
0.2
|
|
HA
|
A:CYS206
|
3.1
|
9.0
|
0.8
|
|
HA
|
A:PRO138
|
3.2
|
12.1
|
1.0
|
|
C
|
A:GLN137
|
3.3
|
9.6
|
1.0
|
|
SG
|
A:CYS206
|
3.4
|
7.4
|
0.2
|
|
HB3
|
A:CYS206
|
3.4
|
8.7
|
0.2
|
|
CB
|
A:CYS206
|
3.4
|
11.2
|
0.8
|
|
C
|
A:GLU205
|
3.4
|
7.8
|
1.0
|
|
CA
|
A:CYS206
|
3.6
|
7.5
|
0.8
|
|
CB
|
A:CYS206
|
3.6
|
7.2
|
0.2
|
|
CA
|
A:CYS206
|
3.6
|
6.6
|
0.2
|
|
HB3
|
A:CYS206
|
3.6
|
13.4
|
0.8
|
|
H
|
A:GLN137
|
3.6
|
11.7
|
0.5
|
|
N
|
A:CYS206
|
3.7
|
7.0
|
0.2
|
|
H
|
A:GLN137
|
3.7
|
11.7
|
0.5
|
|
O
|
A:HOH557
|
3.7
|
18.2
|
1.0
|
|
N
|
A:CYS206
|
3.7
|
7.1
|
0.8
|
|
N
|
A:GLN137
|
3.7
|
9.8
|
1.0
|
|
N
|
A:PRO138
|
3.9
|
9.5
|
1.0
|
|
O
|
A:HOH622
|
3.9
|
39.2
|
1.0
|
|
H
|
A:GLU205
|
3.9
|
9.8
|
1.0
|
|
CA
|
A:PRO138
|
4.0
|
10.1
|
1.0
|
|
CA
|
A:GLN137
|
4.1
|
9.7
|
1.0
|
|
C
|
A:GLN136
|
4.1
|
11.0
|
0.5
|
|
HB3
|
A:LEU204
|
4.1
|
11.3
|
1.0
|
|
O
|
A:VAL135
|
4.2
|
12.4
|
1.0
|
|
N
|
A:GLU205
|
4.2
|
8.1
|
1.0
|
|
HB2
|
A:CYS206
|
4.2
|
13.4
|
0.8
|
|
C
|
A:GLN136
|
4.2
|
10.5
|
0.5
|
|
H
|
A:CYS206
|
4.3
|
8.4
|
0.2
|
|
CE3
|
A:MBO304
|
4.3
|
15.3
|
0.8
|
|
CE5
|
A:MBO304
|
4.3
|
14.3
|
0.8
|
|
CA
|
A:GLU205
|
4.3
|
7.5
|
1.0
|
|
HA
|
A:GLN136
|
4.4
|
14.0
|
0.5
|
|
HA
|
A:GLN136
|
4.4
|
13.3
|
0.5
|
|
HA
|
A:GLN137
|
4.4
|
11.6
|
1.0
|
|
H
|
A:CYS206
|
4.4
|
8.5
|
0.8
|
|
O
|
A:GLN136
|
4.5
|
11.4
|
0.5
|
|
HB2
|
A:GLU205
|
4.5
|
9.8
|
1.0
|
|
HB2
|
A:CYS206
|
4.5
|
8.7
|
0.2
|
|
HD3
|
A:PRO138
|
4.6
|
14.3
|
1.0
|
|
C
|
A:VAL135
|
4.6
|
10.2
|
1.0
|
|
CA
|
A:GLN136
|
4.7
|
11.7
|
0.5
|
|
HA
|
A:VAL135
|
4.7
|
12.2
|
1.0
|
|
CA
|
A:GLN136
|
4.7
|
11.1
|
0.5
|
|
HB3
|
A:PRO138
|
4.8
|
14.8
|
1.0
|
|
O
|
A:GLN136
|
4.8
|
10.9
|
0.5
|
|
CD
|
A:PRO138
|
4.8
|
11.9
|
1.0
|
|
N
|
A:GLN136
|
4.9
|
10.8
|
0.5
|
|
C
|
A:PRO138
|
4.9
|
9.4
|
1.0
|
|
O
|
A:HOH624
|
4.9
|
29.4
|
1.0
|
|
N
|
A:GLN136
|
4.9
|
10.5
|
0.5
|
|
C
|
A:LEU204
|
4.9
|
7.7
|
1.0
|
|
CB
|
A:GLU205
|
4.9
|
8.2
|
1.0
|
|
CE4
|
A:MBO304
|
4.9
|
15.8
|
0.8
|
|
CB
|
A:PRO138
|
5.0
|
12.3
|
1.0
|
|
Reference:
S.Gloeckner,
A.Heine,
G.Klebe.
Human Carbonic Anhydrase II in Complex with 4-Propoxybenzenesulfonamide To Be Published.
Page generated: Sun Dec 13 19:15:14 2020
|
