Fluorine in PDB 8oo8: Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor
Enzymatic activity of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor
All present enzymatic activity of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor:
4.2.1.1;
Protein crystallography data
The structure of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor, PDB code: 8oo8
was solved by
J.Leitans,
K.Tars,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
70.50 /
1.40
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.45,
41.57,
72.79,
90,
104.4,
90
|
R / Rfree (%)
|
18.5 /
21.5
|
Other elements in 8oo8:
The structure of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor
(pdb code 8oo8). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor, PDB code: 8oo8:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 8oo8
Go back to
Fluorine Binding Sites List in 8oo8
Fluorine binding site 1 out
of 3 in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:18.0
occ:1.00
|
F15
|
A:VV8302
|
0.0
|
18.0
|
1.0
|
C11
|
A:VV8302
|
1.3
|
17.3
|
1.0
|
C12
|
A:VV8302
|
2.4
|
14.0
|
1.0
|
C10
|
A:VV8302
|
2.5
|
18.2
|
1.0
|
O28
|
A:VV8302
|
2.6
|
18.3
|
1.0
|
F13
|
A:VV8302
|
2.7
|
14.3
|
1.0
|
S26
|
A:VV8302
|
3.0
|
20.6
|
1.0
|
O
|
A:HOH578
|
3.2
|
10.2
|
1.0
|
CD2
|
A:HIS64
|
3.3
|
12.1
|
1.0
|
CG2
|
A:THR200
|
3.5
|
8.1
|
1.0
|
C30
|
A:VV8302
|
3.7
|
17.7
|
1.0
|
C7
|
A:VV8302
|
3.7
|
13.0
|
1.0
|
NE2
|
A:HIS64
|
3.8
|
13.4
|
1.0
|
NE2
|
A:HIS94
|
3.8
|
7.0
|
1.0
|
C9
|
A:VV8302
|
3.8
|
17.9
|
1.0
|
CE1
|
A:HIS96
|
3.8
|
8.2
|
1.0
|
OG1
|
A:THR200
|
3.8
|
11.2
|
1.0
|
C29
|
A:VV8302
|
3.9
|
18.2
|
1.0
|
CD2
|
A:HIS94
|
3.9
|
6.8
|
1.0
|
O27
|
A:VV8302
|
4.3
|
21.5
|
1.0
|
C8
|
A:VV8302
|
4.3
|
15.7
|
1.0
|
CB
|
A:THR200
|
4.3
|
8.6
|
1.0
|
NE2
|
A:HIS96
|
4.3
|
7.2
|
1.0
|
ZN
|
A:ZN301
|
4.4
|
15.9
|
1.0
|
CE1
|
A:HIS94
|
4.4
|
7.4
|
1.0
|
CG
|
A:HIS94
|
4.5
|
6.2
|
1.0
|
CB
|
A:ALA65
|
4.6
|
9.4
|
1.0
|
CG
|
A:HIS64
|
4.6
|
11.8
|
1.0
|
ND1
|
A:HIS94
|
4.8
|
6.1
|
1.0
|
ND1
|
A:HIS96
|
4.9
|
6.3
|
1.0
|
N16
|
A:VV8302
|
4.9
|
19.9
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 8oo8
Go back to
Fluorine Binding Sites List in 8oo8
Fluorine binding site 2 out
of 3 in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:14.3
occ:1.00
|
F13
|
A:VV8302
|
0.0
|
14.3
|
1.0
|
C12
|
A:VV8302
|
1.3
|
14.0
|
1.0
|
C11
|
A:VV8302
|
2.4
|
17.3
|
1.0
|
ZN
|
A:ZN301
|
2.4
|
15.9
|
1.0
|
C7
|
A:VV8302
|
2.4
|
13.0
|
1.0
|
N4
|
A:VV8302
|
2.5
|
10.2
|
1.0
|
F15
|
A:VV8302
|
2.7
|
18.0
|
1.0
|
CE1
|
A:HIS96
|
2.9
|
8.2
|
1.0
|
S1
|
A:VV8302
|
2.9
|
10.2
|
1.0
|
NE2
|
A:HIS96
|
3.0
|
7.2
|
1.0
|
OG1
|
A:THR199
|
3.1
|
5.3
|
1.0
|
NE2
|
A:HIS94
|
3.2
|
7.0
|
1.0
|
CG2
|
A:THR200
|
3.7
|
8.1
|
1.0
|
O3
|
A:VV8302
|
3.7
|
10.3
|
1.0
|
C10
|
A:VV8302
|
3.7
|
18.2
|
1.0
|
C8
|
A:VV8302
|
3.8
|
15.7
|
1.0
|
OG1
|
A:THR200
|
3.9
|
11.2
|
1.0
|
CE1
|
A:HIS94
|
4.0
|
7.4
|
1.0
|
CD2
|
A:HIS94
|
4.0
|
6.8
|
1.0
|
O2
|
A:VV8302
|
4.1
|
10.8
|
1.0
|
OE1
|
A:GLU106
|
4.2
|
7.0
|
1.0
|
ND1
|
A:HIS96
|
4.2
|
6.3
|
1.0
|
C9
|
A:VV8302
|
4.3
|
17.9
|
1.0
|
ND1
|
A:HIS119
|
4.3
|
6.9
|
1.0
|
CD2
|
A:HIS96
|
4.4
|
7.1
|
1.0
|
CB
|
A:THR200
|
4.4
|
8.6
|
1.0
|
N
|
A:THR200
|
4.4
|
7.0
|
1.0
|
O
|
A:HOH578
|
4.4
|
10.2
|
1.0
|
CB
|
A:THR199
|
4.4
|
6.3
|
1.0
|
C
|
A:THR199
|
4.6
|
6.7
|
1.0
|
N
|
A:THR199
|
4.7
|
6.0
|
1.0
|
O
|
A:HOH449
|
4.8
|
8.2
|
1.0
|
CA
|
A:THR199
|
4.8
|
6.3
|
1.0
|
F14
|
A:VV8302
|
4.8
|
16.1
|
1.0
|
CE1
|
A:HIS119
|
4.9
|
6.6
|
1.0
|
CG
|
A:HIS96
|
4.9
|
6.4
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 8oo8
Go back to
Fluorine Binding Sites List in 8oo8
Fluorine binding site 3 out
of 3 in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:16.1
occ:1.00
|
F14
|
A:VV8302
|
0.0
|
16.1
|
1.0
|
C8
|
A:VV8302
|
1.3
|
15.7
|
1.0
|
C7
|
A:VV8302
|
2.4
|
13.0
|
1.0
|
C9
|
A:VV8302
|
2.4
|
17.9
|
1.0
|
O2
|
A:VV8302
|
2.7
|
10.8
|
1.0
|
C18
|
A:VV8302
|
2.8
|
23.4
|
1.0
|
N16
|
A:VV8302
|
2.9
|
19.9
|
1.0
|
S1
|
A:VV8302
|
3.0
|
10.2
|
1.0
|
O3
|
A:VV8302
|
3.4
|
10.3
|
1.0
|
C25
|
A:VV8302
|
3.4
|
24.6
|
1.0
|
CG2
|
A:VAL121
|
3.6
|
5.8
|
1.0
|
C12
|
A:VV8302
|
3.7
|
14.0
|
1.0
|
C10
|
A:VV8302
|
3.8
|
18.2
|
1.0
|
C24
|
A:VV8302
|
3.9
|
25.4
|
1.0
|
CD2
|
A:LEU198
|
3.9
|
7.2
|
1.0
|
CG1
|
A:VAL121
|
4.0
|
6.2
|
1.0
|
CE1
|
A:HIS94
|
4.1
|
7.4
|
1.0
|
C19
|
A:VV8302
|
4.2
|
23.7
|
1.0
|
C11
|
A:VV8302
|
4.3
|
17.3
|
1.0
|
CB
|
A:VAL121
|
4.5
|
5.9
|
1.0
|
N4
|
A:VV8302
|
4.5
|
10.2
|
1.0
|
C20
|
A:VV8302
|
4.6
|
26.0
|
1.0
|
F13
|
A:VV8302
|
4.8
|
14.3
|
1.0
|
NE2
|
A:HIS94
|
4.9
|
7.0
|
1.0
|
ND1
|
A:HIS94
|
5.0
|
6.1
|
1.0
|
|
Reference:
J.Leitans,
K.Tars.
Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor To Be Published.
Page generated: Fri Aug 2 21:11:33 2024
|