Mercury in PDB 6sfq: Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione
Enzymatic activity of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione
All present enzymatic activity of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione:
4.2.1.1;
Protein crystallography data
The structure of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione, PDB code: 6sfq
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)
|
41.06 /
1.00
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.410,
41.608,
72.135,
90.00,
104.48,
90.00
|
R / Rfree (%)
|
12.6 /
14.7
|
Other elements in 6sfq:
The structure of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione also contains other interesting chemical elements:
Mercury Binding Sites:
The binding sites of Mercury atom in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione
(pdb code 6sfq). This binding sites where shown within
5.0 Angstroms radius around Mercury atom.
In total 3 binding sites of Mercury where determined in the
Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione, PDB code: 6sfq:
Jump to Mercury binding site number:
1;
2;
3;
Mercury binding site 1 out
of 3 in 6sfq
Go back to
Mercury Binding Sites List in 6sfq
Mercury binding site 1 out
of 3 in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione
Mono view
Stereo pair view
|
A full contact list of Mercury with other atoms in the Hg binding
site number 1 of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg305
b:10.1
occ:0.40
|
HG
|
A:BE7305
|
0.0
|
10.1
|
0.4
|
HG
|
A:HG307
|
1.2
|
4.4
|
0.2
|
C5
|
A:BE7305
|
2.3
|
10.6
|
0.4
|
SG
|
A:CYS206
|
2.5
|
13.4
|
0.6
|
O
|
A:GLN137
|
3.0
|
9.0
|
0.6
|
O
|
A:GLN137
|
3.0
|
9.1
|
0.4
|
O
|
A:GLU205
|
3.0
|
10.4
|
1.0
|
HA
|
A:CYS206
|
3.0
|
11.7
|
0.4
|
HA
|
A:CYS206
|
3.1
|
7.7
|
0.6
|
C4
|
A:BE7305
|
3.1
|
12.5
|
0.4
|
C6
|
A:BE7305
|
3.2
|
11.6
|
0.4
|
HA
|
A:PRO138
|
3.3
|
11.4
|
1.0
|
C
|
A:GLU205
|
3.3
|
8.3
|
1.0
|
SG
|
A:CYS206
|
3.3
|
10.3
|
0.4
|
HB3
|
A:CYS206
|
3.3
|
14.5
|
0.4
|
C
|
A:GLN137
|
3.3
|
8.7
|
0.6
|
C
|
A:GLN137
|
3.4
|
9.3
|
0.4
|
CB
|
A:CYS206
|
3.5
|
8.7
|
0.6
|
CA
|
A:CYS206
|
3.5
|
9.8
|
0.4
|
CA
|
A:CYS206
|
3.5
|
6.4
|
0.6
|
CB
|
A:CYS206
|
3.5
|
12.1
|
0.4
|
H
|
A:GLN137
|
3.5
|
11.6
|
0.6
|
O
|
A:HOH542
|
3.6
|
20.8
|
1.0
|
N
|
A:CYS206
|
3.6
|
9.3
|
0.4
|
H
|
A:GLN137
|
3.6
|
11.9
|
0.4
|
N
|
A:CYS206
|
3.6
|
6.6
|
0.6
|
N
|
A:GLN137
|
3.7
|
9.7
|
0.6
|
HB3
|
A:CYS206
|
3.7
|
10.4
|
0.6
|
N
|
A:GLN137
|
3.7
|
9.9
|
0.4
|
H
|
A:GLU205
|
3.7
|
10.3
|
1.0
|
N
|
A:PRO138
|
3.9
|
9.8
|
1.0
|
HB3
|
A:LEU204
|
3.9
|
11.2
|
1.0
|
O
|
A:VAL135
|
4.0
|
12.2
|
1.0
|
N
|
A:GLU205
|
4.0
|
8.6
|
1.0
|
CA
|
A:PRO138
|
4.0
|
9.5
|
1.0
|
CA
|
A:GLN137
|
4.1
|
8.9
|
0.6
|
CA
|
A:GLN137
|
4.1
|
9.6
|
0.4
|
H
|
A:CYS206
|
4.1
|
11.2
|
0.4
|
C
|
A:GLN136
|
4.2
|
10.3
|
1.0
|
CA
|
A:GLU205
|
4.2
|
8.5
|
1.0
|
H
|
A:CYS206
|
4.3
|
7.9
|
0.6
|
HB2
|
A:CYS206
|
4.3
|
10.4
|
0.6
|
HA
|
A:GLN136
|
4.4
|
13.2
|
1.0
|
HA
|
A:GLN137
|
4.4
|
10.7
|
0.6
|
HA
|
A:GLN137
|
4.4
|
11.5
|
0.4
|
HB2
|
A:GLU205
|
4.4
|
11.5
|
1.0
|
C3
|
A:BE7305
|
4.4
|
12.8
|
0.4
|
C
|
A:VAL135
|
4.5
|
10.1
|
1.0
|
C7
|
A:BE7305
|
4.5
|
13.0
|
0.4
|
HB2
|
A:CYS206
|
4.5
|
14.5
|
0.4
|
HA
|
A:VAL135
|
4.6
|
11.9
|
1.0
|
HD3
|
A:PRO138
|
4.7
|
13.6
|
1.0
|
CA
|
A:GLN136
|
4.7
|
11.0
|
1.0
|
O
|
A:GLN136
|
4.7
|
11.6
|
1.0
|
HB3
|
A:PRO138
|
4.8
|
13.7
|
1.0
|
C
|
A:LEU204
|
4.8
|
7.8
|
1.0
|
CB
|
A:GLU205
|
4.8
|
9.6
|
1.0
|
CB
|
A:LEU204
|
4.9
|
9.4
|
1.0
|
N
|
A:GLN136
|
4.9
|
10.0
|
1.0
|
CD
|
A:PRO138
|
4.9
|
11.3
|
1.0
|
C2
|
A:BE7305
|
5.0
|
13.8
|
0.4
|
C
|
A:CYS206
|
5.0
|
6.8
|
0.6
|
|
Mercury binding site 2 out
of 3 in 6sfq
Go back to
Mercury Binding Sites List in 6sfq
Mercury binding site 2 out
of 3 in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione
Mono view
Stereo pair view
|
A full contact list of Mercury with other atoms in the Hg binding
site number 2 of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg306
b:19.5
occ:0.08
|
NE2
|
A:HIS64
|
1.2
|
14.3
|
0.6
|
CD2
|
A:HIS64
|
1.4
|
13.7
|
0.6
|
CE1
|
A:HIS64
|
1.7
|
15.0
|
0.6
|
HE2
|
A:HIS64
|
1.7
|
17.2
|
0.6
|
CG
|
A:HIS64
|
1.9
|
12.1
|
0.6
|
HD2
|
A:HIS64
|
2.0
|
16.4
|
0.6
|
ND1
|
A:HIS64
|
2.1
|
14.0
|
0.6
|
HE1
|
A:HIS64
|
2.5
|
18.0
|
0.6
|
HB3
|
A:HIS64
|
2.9
|
16.6
|
0.4
|
O
|
A:ASN62
|
3.0
|
11.2
|
1.0
|
CB
|
A:HIS64
|
3.3
|
9.4
|
0.6
|
CG
|
A:HIS64
|
3.3
|
15.6
|
0.4
|
N
|
A:HIS64
|
3.4
|
10.7
|
0.4
|
N
|
A:HIS64
|
3.4
|
9.2
|
0.6
|
CB
|
A:HIS64
|
3.5
|
13.9
|
0.4
|
H
|
A:HIS64
|
3.5
|
12.9
|
0.4
|
HB2
|
A:HIS64
|
3.5
|
11.3
|
0.6
|
C
|
A:GLY63
|
3.6
|
10.0
|
1.0
|
H
|
A:HIS64
|
3.6
|
11.1
|
0.6
|
HA3
|
A:GLY63
|
3.6
|
12.6
|
1.0
|
CA
|
A:HIS64
|
3.8
|
10.0
|
0.6
|
HB3
|
A:HIS64
|
3.9
|
11.3
|
0.6
|
C
|
A:ASN62
|
3.9
|
9.5
|
1.0
|
O
|
A:GLY63
|
3.9
|
11.9
|
1.0
|
CA
|
A:HIS64
|
4.0
|
12.2
|
0.4
|
CA
|
A:GLY63
|
4.0
|
10.5
|
1.0
|
HA
|
A:HIS64
|
4.0
|
12.0
|
0.6
|
HZ2
|
A:TRP5
|
4.1
|
16.6
|
1.0
|
CZ2
|
A:TRP5
|
4.3
|
13.8
|
1.0
|
OD1
|
A:ASN62
|
4.3
|
9.4
|
1.0
|
HB2
|
A:HIS64
|
4.3
|
16.6
|
0.4
|
HA
|
A:HIS64
|
4.3
|
14.6
|
0.4
|
N
|
A:GLY63
|
4.4
|
9.2
|
1.0
|
O
|
A:HOH560
|
4.4
|
39.0
|
1.0
|
HB2
|
A:ASN62
|
4.5
|
12.2
|
1.0
|
CH2
|
A:TRP5
|
4.6
|
14.0
|
1.0
|
CG
|
A:ASN62
|
4.7
|
9.7
|
1.0
|
O
|
A:HOH543
|
4.7
|
26.0
|
1.0
|
HH2
|
A:TRP5
|
4.7
|
16.8
|
1.0
|
CE2
|
A:TRP5
|
4.7
|
13.9
|
1.0
|
HA2
|
A:GLY63
|
4.9
|
12.6
|
1.0
|
CB
|
A:ASN62
|
5.0
|
10.1
|
1.0
|
|
Mercury binding site 3 out
of 3 in 6sfq
Go back to
Mercury Binding Sites List in 6sfq
Mercury binding site 3 out
of 3 in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione
Mono view
Stereo pair view
|
A full contact list of Mercury with other atoms in the Hg binding
site number 3 of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Hg307
b:4.4
occ:0.20
|
HG
|
A:BE7305
|
1.2
|
10.1
|
0.4
|
SG
|
A:CYS206
|
1.6
|
13.4
|
0.6
|
SG
|
A:CYS206
|
2.4
|
10.3
|
0.4
|
HB3
|
A:CYS206
|
2.9
|
14.5
|
0.4
|
CB
|
A:CYS206
|
3.0
|
8.7
|
0.6
|
O
|
A:VAL135
|
3.0
|
12.2
|
1.0
|
CB
|
A:CYS206
|
3.0
|
12.1
|
0.4
|
O
|
A:GLN137
|
3.1
|
9.0
|
0.6
|
O
|
A:GLN137
|
3.2
|
9.1
|
0.4
|
HB3
|
A:CYS206
|
3.2
|
10.4
|
0.6
|
H
|
A:GLN137
|
3.2
|
11.6
|
0.6
|
HB3
|
A:LEU204
|
3.2
|
11.2
|
1.0
|
H
|
A:GLN137
|
3.3
|
11.9
|
0.4
|
HA
|
A:CYS206
|
3.3
|
7.7
|
0.6
|
HA
|
A:CYS206
|
3.3
|
11.7
|
0.4
|
C5
|
A:BE7305
|
3.3
|
10.6
|
0.4
|
CA
|
A:CYS206
|
3.5
|
6.4
|
0.6
|
CA
|
A:CYS206
|
3.5
|
9.8
|
0.4
|
C
|
A:VAL135
|
3.5
|
10.1
|
1.0
|
N
|
A:GLN137
|
3.6
|
9.7
|
0.6
|
N
|
A:CYS206
|
3.6
|
9.3
|
0.4
|
N
|
A:GLN137
|
3.6
|
9.9
|
0.4
|
HA
|
A:VAL135
|
3.6
|
11.9
|
1.0
|
N
|
A:CYS206
|
3.7
|
6.6
|
0.6
|
HB2
|
A:CYS206
|
3.7
|
10.4
|
0.6
|
C
|
A:GLU205
|
3.7
|
8.3
|
1.0
|
C
|
A:GLN137
|
3.7
|
8.7
|
0.6
|
O
|
A:GLU205
|
3.8
|
10.4
|
1.0
|
C
|
A:GLN137
|
3.8
|
9.3
|
0.4
|
O
|
A:HOH542
|
3.8
|
20.8
|
1.0
|
H
|
A:GLU205
|
3.9
|
10.3
|
1.0
|
HA
|
A:GLN136
|
3.9
|
13.2
|
1.0
|
HB2
|
A:CYS206
|
4.0
|
14.5
|
0.4
|
H
|
A:CYS206
|
4.0
|
11.2
|
0.4
|
C
|
A:GLN136
|
4.1
|
10.3
|
1.0
|
N
|
A:GLU205
|
4.1
|
8.6
|
1.0
|
C6
|
A:BE7305
|
4.1
|
11.6
|
0.4
|
CA
|
A:VAL135
|
4.1
|
9.9
|
1.0
|
CB
|
A:LEU204
|
4.1
|
9.4
|
1.0
|
N
|
A:GLN136
|
4.2
|
10.0
|
1.0
|
HA
|
A:PRO138
|
4.2
|
11.4
|
1.0
|
H
|
A:CYS206
|
4.2
|
7.9
|
0.6
|
CA
|
A:GLN136
|
4.2
|
11.0
|
1.0
|
C4
|
A:BE7305
|
4.3
|
12.5
|
0.4
|
CA
|
A:GLN137
|
4.3
|
8.9
|
0.6
|
CA
|
A:GLN137
|
4.3
|
9.6
|
0.4
|
HB2
|
A:LEU204
|
4.4
|
11.2
|
1.0
|
HD13
|
A:LEU204
|
4.4
|
16.1
|
1.0
|
HB
|
A:VAL135
|
4.5
|
13.6
|
1.0
|
C
|
A:LEU204
|
4.5
|
7.8
|
1.0
|
CA
|
A:GLU205
|
4.5
|
8.5
|
1.0
|
HD22
|
A:LEU204
|
4.5
|
17.4
|
1.0
|
N
|
A:PRO138
|
4.6
|
9.8
|
1.0
|
O
|
A:ALA134
|
4.6
|
9.8
|
1.0
|
HA
|
A:GLN137
|
4.7
|
10.7
|
0.6
|
HA
|
A:GLN137
|
4.7
|
11.5
|
0.4
|
H
|
A:GLN136
|
4.8
|
12.0
|
1.0
|
CA
|
A:PRO138
|
4.8
|
9.5
|
1.0
|
O
|
A:GLN136
|
4.8
|
11.6
|
1.0
|
CA
|
A:LEU204
|
4.9
|
8.5
|
1.0
|
CB
|
A:VAL135
|
4.9
|
11.4
|
1.0
|
C
|
A:CYS206
|
4.9
|
6.8
|
0.6
|
O
|
A:HOH444
|
5.0
|
26.4
|
1.0
|
C
|
A:CYS206
|
5.0
|
8.3
|
0.4
|
HA
|
A:LEU204
|
5.0
|
10.2
|
1.0
|
|
Reference:
S.Gloeckner,
K.Ngo,
A.Heine,
G.Klebe.
Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with (R)-5-Phenyloxazolidine-2,4-Dione To Be Published.
Page generated: Sun Aug 11 08:18:33 2024
|