Fluorine in PDB 4q07: Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor:
4.2.1.1;
Protein crystallography data
The structure of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor, PDB code: 4q07
was solved by
A.Smirnov,
E.Manakova,
S.Grazulis,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
69.86 /
1.15
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
41.931,
41.214,
72.066,
90.00,
104.21,
90.00
|
|
R / Rfree (%)
|
12.8 /
15.8
|
Other elements in 4q07:
The structure of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
(pdb code 4q07). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor, PDB code: 4q07:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 4q07
Go back to
Fluorine Binding Sites List in 4q07
Fluorine binding site 1 out
of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:10.9
occ:0.50
|
F20
|
A:V14303
|
0.0
|
10.9
|
0.5
|
|
F20
|
A:V14303
|
0.0
|
9.5
|
0.5
|
|
C5
|
A:V14303
|
1.4
|
8.5
|
0.5
|
|
C5
|
A:V14303
|
1.4
|
12.0
|
0.5
|
|
C4
|
A:V14303
|
2.3
|
7.6
|
0.5
|
|
C4
|
A:V14303
|
2.3
|
10.9
|
0.5
|
|
C6
|
A:V14303
|
2.4
|
11.9
|
0.5
|
|
C6
|
A:V14303
|
2.4
|
9.7
|
0.5
|
|
N19
|
A:V14303
|
2.7
|
15.7
|
0.5
|
|
N19
|
A:V14303
|
2.8
|
11.9
|
0.5
|
|
C14
|
A:V14303
|
2.8
|
14.7
|
0.5
|
|
C14
|
A:V14303
|
2.8
|
14.0
|
0.5
|
|
O9
|
A:V14303
|
2.8
|
8.1
|
0.5
|
|
O9
|
A:V14303
|
2.8
|
7.9
|
0.5
|
|
S7
|
A:V14303
|
2.9
|
7.1
|
0.5
|
|
S7
|
A:V14303
|
2.9
|
7.4
|
0.5
|
|
C28
|
A:V14303
|
3.1
|
14.3
|
0.5
|
|
C28
|
A:V14303
|
3.1
|
14.9
|
0.5
|
|
O8
|
A:V14303
|
3.2
|
8.4
|
0.5
|
|
O8
|
A:V14303
|
3.2
|
8.6
|
0.5
|
|
CD2
|
A:LEU197
|
3.5
|
9.4
|
1.0
|
|
C3
|
A:V14303
|
3.6
|
10.3
|
0.5
|
|
C3
|
A:V14303
|
3.6
|
7.9
|
0.5
|
|
CG2
|
A:VAL121
|
3.6
|
8.6
|
1.0
|
|
C1
|
A:V14303
|
3.6
|
13.9
|
0.5
|
|
C1
|
A:V14303
|
3.7
|
11.2
|
0.5
|
|
C2
|
A:V14303
|
4.1
|
10.8
|
0.5
|
|
C2
|
A:V14303
|
4.1
|
11.4
|
0.5
|
|
CG1
|
A:VAL121
|
4.1
|
8.7
|
1.0
|
|
CE1
|
A:HIS94
|
4.1
|
7.0
|
1.0
|
|
C22
|
A:V14303
|
4.2
|
15.5
|
0.5
|
|
C22
|
A:V14303
|
4.2
|
18.4
|
0.5
|
|
N10
|
A:V14303
|
4.4
|
7.4
|
0.5
|
|
N10
|
A:V14303
|
4.4
|
7.6
|
0.5
|
|
CB
|
A:VAL121
|
4.5
|
7.7
|
1.0
|
|
C27
|
A:V14303
|
4.5
|
18.1
|
0.5
|
|
C27
|
A:V14303
|
4.5
|
15.1
|
0.5
|
|
CG
|
A:LEU197
|
4.7
|
7.9
|
1.0
|
|
F12
|
A:V14303
|
4.7
|
11.4
|
0.5
|
|
F12
|
A:V14303
|
4.7
|
9.2
|
0.5
|
|
NE2
|
A:HIS94
|
4.9
|
6.4
|
1.0
|
|
ND1
|
A:HIS94
|
4.9
|
7.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 4q07
Go back to
Fluorine Binding Sites List in 4q07
Fluorine binding site 2 out
of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:9.5
occ:0.50
|
F20
|
A:V14303
|
0.0
|
9.5
|
0.5
|
|
F20
|
A:V14303
|
0.0
|
10.9
|
0.5
|
|
C5
|
A:V14303
|
1.4
|
8.5
|
0.5
|
|
C5
|
A:V14303
|
1.4
|
12.0
|
0.5
|
|
C4
|
A:V14303
|
2.3
|
7.6
|
0.5
|
|
C4
|
A:V14303
|
2.4
|
10.9
|
0.5
|
|
C6
|
A:V14303
|
2.4
|
11.9
|
0.5
|
|
C6
|
A:V14303
|
2.4
|
9.7
|
0.5
|
|
N19
|
A:V14303
|
2.7
|
15.7
|
0.5
|
|
N19
|
A:V14303
|
2.8
|
11.9
|
0.5
|
|
C14
|
A:V14303
|
2.8
|
14.7
|
0.5
|
|
C14
|
A:V14303
|
2.8
|
14.0
|
0.5
|
|
O9
|
A:V14303
|
2.8
|
8.1
|
0.5
|
|
O9
|
A:V14303
|
2.8
|
7.9
|
0.5
|
|
S7
|
A:V14303
|
2.9
|
7.1
|
0.5
|
|
S7
|
A:V14303
|
2.9
|
7.4
|
0.5
|
|
C28
|
A:V14303
|
3.1
|
14.3
|
0.5
|
|
C28
|
A:V14303
|
3.1
|
14.9
|
0.5
|
|
O8
|
A:V14303
|
3.2
|
8.4
|
0.5
|
|
O8
|
A:V14303
|
3.2
|
8.6
|
0.5
|
|
CD2
|
A:LEU197
|
3.5
|
9.4
|
1.0
|
|
C3
|
A:V14303
|
3.6
|
10.3
|
0.5
|
|
C3
|
A:V14303
|
3.6
|
7.9
|
0.5
|
|
CG2
|
A:VAL121
|
3.6
|
8.6
|
1.0
|
|
C1
|
A:V14303
|
3.7
|
13.9
|
0.5
|
|
C1
|
A:V14303
|
3.7
|
11.2
|
0.5
|
|
C2
|
A:V14303
|
4.1
|
10.8
|
0.5
|
|
C2
|
A:V14303
|
4.1
|
11.4
|
0.5
|
|
CG1
|
A:VAL121
|
4.1
|
8.7
|
1.0
|
|
CE1
|
A:HIS94
|
4.2
|
7.0
|
1.0
|
|
C22
|
A:V14303
|
4.2
|
15.5
|
0.5
|
|
C22
|
A:V14303
|
4.2
|
18.4
|
0.5
|
|
N10
|
A:V14303
|
4.4
|
7.4
|
0.5
|
|
N10
|
A:V14303
|
4.4
|
7.6
|
0.5
|
|
CB
|
A:VAL121
|
4.5
|
7.7
|
1.0
|
|
C27
|
A:V14303
|
4.5
|
18.1
|
0.5
|
|
C27
|
A:V14303
|
4.5
|
15.1
|
0.5
|
|
CG
|
A:LEU197
|
4.7
|
7.9
|
1.0
|
|
F12
|
A:V14303
|
4.8
|
11.4
|
0.5
|
|
F12
|
A:V14303
|
4.8
|
9.2
|
0.5
|
|
NE2
|
A:HIS94
|
4.9
|
6.4
|
1.0
|
|
ND1
|
A:HIS94
|
4.9
|
7.1
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 4q07
Go back to
Fluorine Binding Sites List in 4q07
Fluorine binding site 3 out
of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:11.4
occ:0.50
|
F12
|
A:V14303
|
0.0
|
11.4
|
0.5
|
|
F12
|
A:V14303
|
0.0
|
9.2
|
0.5
|
|
C3
|
A:V14303
|
1.4
|
10.3
|
0.5
|
|
C3
|
A:V14303
|
1.4
|
7.9
|
0.5
|
|
C2
|
A:V14303
|
2.3
|
11.4
|
0.5
|
|
C2
|
A:V14303
|
2.3
|
10.8
|
0.5
|
|
C4
|
A:V14303
|
2.4
|
10.9
|
0.5
|
|
C4
|
A:V14303
|
2.4
|
7.6
|
0.5
|
|
F13
|
A:V14303
|
2.6
|
11.0
|
0.5
|
|
F13
|
A:V14303
|
2.6
|
16.5
|
0.5
|
|
N10
|
A:V14303
|
2.6
|
7.6
|
0.5
|
|
N10
|
A:V14303
|
2.6
|
7.4
|
0.5
|
|
ZN
|
A:ZN301
|
2.8
|
6.2
|
1.0
|
|
CE1
|
A:HIS96
|
3.0
|
7.0
|
1.0
|
|
S7
|
A:V14303
|
3.2
|
7.4
|
0.5
|
|
S7
|
A:V14303
|
3.2
|
7.1
|
0.5
|
|
NE2
|
A:HIS96
|
3.2
|
6.8
|
1.0
|
|
NE2
|
A:HIS94
|
3.2
|
6.4
|
1.0
|
|
CG2
|
A:THR199
|
3.2
|
10.4
|
1.0
|
|
OG1
|
A:THR198
|
3.5
|
6.3
|
1.0
|
|
C1
|
A:V14303
|
3.6
|
13.9
|
0.5
|
|
C5
|
A:V14303
|
3.6
|
12.0
|
0.5
|
|
C1
|
A:V14303
|
3.6
|
11.2
|
0.5
|
|
C5
|
A:V14303
|
3.6
|
8.5
|
0.5
|
|
CD2
|
A:HIS94
|
3.8
|
7.1
|
1.0
|
|
OG1
|
A:THR199
|
3.9
|
10.5
|
1.0
|
|
CE1
|
A:HIS94
|
3.9
|
7.0
|
1.0
|
|
O8
|
A:V14303
|
4.0
|
8.6
|
0.5
|
|
O8
|
A:V14303
|
4.0
|
8.4
|
0.5
|
|
C6
|
A:V14303
|
4.1
|
11.9
|
0.5
|
|
C6
|
A:V14303
|
4.1
|
9.7
|
0.5
|
|
CB
|
A:THR199
|
4.2
|
9.3
|
1.0
|
|
O9
|
A:V14303
|
4.2
|
8.1
|
0.5
|
|
O9
|
A:V14303
|
4.2
|
7.9
|
0.5
|
|
ND1
|
A:HIS96
|
4.3
|
6.9
|
1.0
|
|
O
|
A:HOH659
|
4.4
|
27.7
|
1.0
|
|
N
|
A:THR199
|
4.4
|
7.2
|
1.0
|
|
O
|
A:HOH408
|
4.5
|
8.8
|
1.0
|
|
CD2
|
A:HIS96
|
4.5
|
7.3
|
1.0
|
|
CG
|
A:HIS94
|
4.7
|
7.4
|
1.0
|
|
F20
|
A:V14303
|
4.7
|
10.9
|
0.5
|
|
C
|
A:THR198
|
4.7
|
6.9
|
1.0
|
|
F20
|
A:V14303
|
4.8
|
9.5
|
0.5
|
|
ND1
|
A:HIS94
|
4.8
|
7.1
|
1.0
|
|
OE1
|
A:GLU106
|
4.8
|
6.5
|
1.0
|
|
ND1
|
A:HIS119
|
4.8
|
6.0
|
1.0
|
|
CB
|
A:THR198
|
4.8
|
6.4
|
1.0
|
|
OH
|
A:TYR7
|
4.9
|
10.9
|
0.5
|
|
CA
|
A:THR199
|
4.9
|
7.9
|
1.0
|
|
S11
|
A:V14303
|
4.9
|
23.6
|
0.5
|
|
S11
|
A:V14303
|
5.0
|
11.1
|
0.5
|
|
N
|
A:THR198
|
5.0
|
6.0
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 4q07
Go back to
Fluorine Binding Sites List in 4q07
Fluorine binding site 4 out
of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:9.2
occ:0.50
|
F12
|
A:V14303
|
0.0
|
9.2
|
0.5
|
|
F12
|
A:V14303
|
0.0
|
11.4
|
0.5
|
|
C3
|
A:V14303
|
1.4
|
10.3
|
0.5
|
|
C3
|
A:V14303
|
1.4
|
7.9
|
0.5
|
|
C2
|
A:V14303
|
2.3
|
11.4
|
0.5
|
|
C2
|
A:V14303
|
2.3
|
10.8
|
0.5
|
|
C4
|
A:V14303
|
2.4
|
10.9
|
0.5
|
|
C4
|
A:V14303
|
2.4
|
7.6
|
0.5
|
|
F13
|
A:V14303
|
2.6
|
11.0
|
0.5
|
|
F13
|
A:V14303
|
2.6
|
16.5
|
0.5
|
|
N10
|
A:V14303
|
2.7
|
7.6
|
0.5
|
|
N10
|
A:V14303
|
2.7
|
7.4
|
0.5
|
|
ZN
|
A:ZN301
|
2.8
|
6.2
|
1.0
|
|
CE1
|
A:HIS96
|
3.0
|
7.0
|
1.0
|
|
S7
|
A:V14303
|
3.2
|
7.4
|
0.5
|
|
S7
|
A:V14303
|
3.2
|
7.1
|
0.5
|
|
CG2
|
A:THR199
|
3.2
|
10.4
|
1.0
|
|
NE2
|
A:HIS96
|
3.2
|
6.8
|
1.0
|
|
NE2
|
A:HIS94
|
3.2
|
6.4
|
1.0
|
|
OG1
|
A:THR198
|
3.4
|
6.3
|
1.0
|
|
C1
|
A:V14303
|
3.6
|
13.9
|
0.5
|
|
C5
|
A:V14303
|
3.6
|
12.0
|
0.5
|
|
C1
|
A:V14303
|
3.6
|
11.2
|
0.5
|
|
C5
|
A:V14303
|
3.6
|
8.5
|
0.5
|
|
CD2
|
A:HIS94
|
3.8
|
7.1
|
1.0
|
|
OG1
|
A:THR199
|
3.9
|
10.5
|
1.0
|
|
CE1
|
A:HIS94
|
4.0
|
7.0
|
1.0
|
|
O8
|
A:V14303
|
4.0
|
8.6
|
0.5
|
|
O8
|
A:V14303
|
4.0
|
8.4
|
0.5
|
|
CB
|
A:THR199
|
4.1
|
9.3
|
1.0
|
|
C6
|
A:V14303
|
4.1
|
11.9
|
0.5
|
|
C6
|
A:V14303
|
4.1
|
9.7
|
0.5
|
|
O9
|
A:V14303
|
4.2
|
8.1
|
0.5
|
|
O9
|
A:V14303
|
4.2
|
7.9
|
0.5
|
|
ND1
|
A:HIS96
|
4.3
|
6.9
|
1.0
|
|
N
|
A:THR199
|
4.4
|
7.2
|
1.0
|
|
O
|
A:HOH659
|
4.4
|
27.7
|
1.0
|
|
O
|
A:HOH408
|
4.5
|
8.8
|
1.0
|
|
CD2
|
A:HIS96
|
4.6
|
7.3
|
1.0
|
|
C
|
A:THR198
|
4.7
|
6.9
|
1.0
|
|
F20
|
A:V14303
|
4.7
|
10.9
|
0.5
|
|
F20
|
A:V14303
|
4.8
|
9.5
|
0.5
|
|
CG
|
A:HIS94
|
4.8
|
7.4
|
1.0
|
|
ND1
|
A:HIS94
|
4.8
|
7.1
|
1.0
|
|
OE1
|
A:GLU106
|
4.8
|
6.5
|
1.0
|
|
CB
|
A:THR198
|
4.8
|
6.4
|
1.0
|
|
ND1
|
A:HIS119
|
4.8
|
6.0
|
1.0
|
|
OH
|
A:TYR7
|
4.8
|
10.9
|
0.5
|
|
CA
|
A:THR199
|
4.9
|
7.9
|
1.0
|
|
S11
|
A:V14303
|
4.9
|
23.6
|
0.5
|
|
N
|
A:THR198
|
5.0
|
6.0
|
1.0
|
|
S11
|
A:V14303
|
5.0
|
11.1
|
0.5
|
|
Fluorine binding site 5 out
of 6 in 4q07
Go back to
Fluorine Binding Sites List in 4q07
Fluorine binding site 5 out
of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:11.0
occ:0.50
|
F13
|
A:V14303
|
0.0
|
11.0
|
0.5
|
|
F13
|
A:V14303
|
0.1
|
16.5
|
0.5
|
|
C2
|
A:V14303
|
1.3
|
11.4
|
0.5
|
|
C2
|
A:V14303
|
1.3
|
10.8
|
0.5
|
|
C3
|
A:V14303
|
2.3
|
7.9
|
0.5
|
|
C3
|
A:V14303
|
2.3
|
10.3
|
0.5
|
|
C1
|
A:V14303
|
2.4
|
13.9
|
0.5
|
|
C1
|
A:V14303
|
2.4
|
11.2
|
0.5
|
|
F12
|
A:V14303
|
2.6
|
11.4
|
0.5
|
|
F12
|
A:V14303
|
2.6
|
9.2
|
0.5
|
|
S11
|
A:V14303
|
2.8
|
23.6
|
0.5
|
|
S11
|
A:V14303
|
2.9
|
11.1
|
0.5
|
|
C15
|
A:V14303
|
2.9
|
21.1
|
0.5
|
|
O17
|
A:V14303
|
2.9
|
22.1
|
0.5
|
|
O17
|
A:V14303
|
2.9
|
14.9
|
0.5
|
|
C15
|
A:V14303
|
3.0
|
13.2
|
0.5
|
|
C18
|
A:V14303
|
3.6
|
17.9
|
0.5
|
|
CG2
|
A:THR199
|
3.6
|
10.4
|
1.0
|
|
C4
|
A:V14303
|
3.6
|
10.9
|
0.5
|
|
C4
|
A:V14303
|
3.6
|
7.6
|
0.5
|
|
C6
|
A:V14303
|
3.6
|
11.9
|
0.5
|
|
C18
|
A:V14303
|
3.7
|
13.5
|
0.5
|
|
C6
|
A:V14303
|
3.7
|
9.7
|
0.5
|
|
O
|
A:HOH659
|
3.7
|
27.7
|
1.0
|
|
CD2
|
A:HIS94
|
3.9
|
7.1
|
1.0
|
|
OG
|
A:SER65
|
3.9
|
15.3
|
0.5
|
|
NE2
|
A:HIS94
|
4.0
|
6.4
|
1.0
|
|
C5
|
A:V14303
|
4.1
|
12.0
|
0.5
|
|
C5
|
A:V14303
|
4.1
|
8.5
|
0.5
|
|
OG1
|
A:THR199
|
4.1
|
10.5
|
1.0
|
|
CG
|
A:HIS94
|
4.2
|
7.4
|
1.0
|
|
O16
|
A:V14303
|
4.3
|
21.7
|
0.5
|
|
O16
|
A:V14303
|
4.3
|
14.6
|
0.5
|
|
CE1
|
A:HIS94
|
4.3
|
7.0
|
1.0
|
|
CE1
|
A:HIS96
|
4.4
|
7.0
|
1.0
|
|
ND1
|
A:HIS94
|
4.5
|
7.1
|
1.0
|
|
CB
|
A:THR199
|
4.5
|
9.3
|
1.0
|
|
O21
|
A:V14303
|
4.5
|
19.7
|
0.5
|
|
CB
|
A:SER65
|
4.5
|
8.0
|
0.5
|
|
ZN
|
A:ZN301
|
4.7
|
6.2
|
1.0
|
|
CB
|
A:SER65
|
4.8
|
11.4
|
0.5
|
|
NE2
|
A:HIS96
|
4.8
|
6.8
|
1.0
|
|
O21
|
A:V14303
|
4.8
|
19.2
|
0.5
|
|
N19
|
A:V14303
|
4.8
|
11.9
|
0.5
|
|
N19
|
A:V14303
|
4.8
|
15.7
|
0.5
|
|
ND2
|
A:ASN62
|
4.9
|
13.6
|
0.5
|
|
CB
|
A:HIS64
|
5.0
|
9.9
|
0.5
|
|
Fluorine binding site 6 out
of 6 in 4q07
Go back to
Fluorine Binding Sites List in 4q07
Fluorine binding site 6 out
of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Chimeric Carbonic Anhydrase IX with Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:16.5
occ:0.50
|
F13
|
A:V14303
|
0.0
|
16.5
|
0.5
|
|
F13
|
A:V14303
|
0.1
|
11.0
|
0.5
|
|
C2
|
A:V14303
|
1.3
|
11.4
|
0.5
|
|
C2
|
A:V14303
|
1.3
|
10.8
|
0.5
|
|
C3
|
A:V14303
|
2.3
|
7.9
|
0.5
|
|
C3
|
A:V14303
|
2.3
|
10.3
|
0.5
|
|
C1
|
A:V14303
|
2.4
|
13.9
|
0.5
|
|
C1
|
A:V14303
|
2.4
|
11.2
|
0.5
|
|
F12
|
A:V14303
|
2.6
|
11.4
|
0.5
|
|
F12
|
A:V14303
|
2.6
|
9.2
|
0.5
|
|
S11
|
A:V14303
|
2.8
|
23.6
|
0.5
|
|
C15
|
A:V14303
|
2.9
|
21.1
|
0.5
|
|
S11
|
A:V14303
|
2.9
|
11.1
|
0.5
|
|
O17
|
A:V14303
|
2.9
|
22.1
|
0.5
|
|
O17
|
A:V14303
|
3.0
|
14.9
|
0.5
|
|
C15
|
A:V14303
|
3.0
|
13.2
|
0.5
|
|
C18
|
A:V14303
|
3.5
|
17.9
|
0.5
|
|
CG2
|
A:THR199
|
3.6
|
10.4
|
1.0
|
|
C18
|
A:V14303
|
3.6
|
13.5
|
0.5
|
|
C4
|
A:V14303
|
3.6
|
10.9
|
0.5
|
|
C4
|
A:V14303
|
3.6
|
7.6
|
0.5
|
|
C6
|
A:V14303
|
3.6
|
11.9
|
0.5
|
|
C6
|
A:V14303
|
3.7
|
9.7
|
0.5
|
|
O
|
A:HOH659
|
3.7
|
27.7
|
1.0
|
|
CD2
|
A:HIS94
|
3.9
|
7.1
|
1.0
|
|
OG
|
A:SER65
|
4.0
|
15.3
|
0.5
|
|
NE2
|
A:HIS94
|
4.0
|
6.4
|
1.0
|
|
C5
|
A:V14303
|
4.1
|
12.0
|
0.5
|
|
C5
|
A:V14303
|
4.1
|
8.5
|
0.5
|
|
OG1
|
A:THR199
|
4.1
|
10.5
|
1.0
|
|
O16
|
A:V14303
|
4.3
|
21.7
|
0.5
|
|
CG
|
A:HIS94
|
4.3
|
7.4
|
1.0
|
|
O16
|
A:V14303
|
4.3
|
14.6
|
0.5
|
|
CE1
|
A:HIS94
|
4.4
|
7.0
|
1.0
|
|
CE1
|
A:HIS96
|
4.4
|
7.0
|
1.0
|
|
CB
|
A:THR199
|
4.4
|
9.3
|
1.0
|
|
O21
|
A:V14303
|
4.5
|
19.7
|
0.5
|
|
ND1
|
A:HIS94
|
4.5
|
7.1
|
1.0
|
|
CB
|
A:SER65
|
4.5
|
8.0
|
0.5
|
|
ZN
|
A:ZN301
|
4.8
|
6.2
|
1.0
|
|
O21
|
A:V14303
|
4.8
|
19.2
|
0.5
|
|
CB
|
A:SER65
|
4.8
|
11.4
|
0.5
|
|
NE2
|
A:HIS96
|
4.8
|
6.8
|
1.0
|
|
N19
|
A:V14303
|
4.8
|
11.9
|
0.5
|
|
N19
|
A:V14303
|
4.8
|
15.7
|
0.5
|
|
ND2
|
A:ASN62
|
4.9
|
13.6
|
0.5
|
|
CB
|
A:HIS64
|
4.9
|
9.9
|
0.5
|
|
Reference:
V.Dudutiene,
J.Matuliene,
A.Smirnov,
D.D.Timm,
A.Zubriene,
L.Baranauskiene,
V.Morkunaite,
J.Smirnoviene,
V.Michailoviene,
V.Juozapaitiene,
A.Mickeviciute,
J.Kazokaite,
S.Baksyte,
A.Kasiliauskaite,
J.Jachno,
J.Revuckiene,
M.Kisonaite,
V.Pilipuityte,
E.Ivanauskaite,
G.Milinaviciute,
V.Smirnovas,
V.Petrikaite,
V.Kairys,
V.Petrauskas,
P.Norvaisas,
D.Linge,
P.Gibieza,
E.Capkauskaite,
A.Zaksauskas,
E.Kazlauskas,
E.Manakova,
S.Grazulis,
J.E.Ladbury,
D.Matulis.
Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem. V. 57 9435 2014.
ISSN: ISSN 0022-2623
PubMed: 25358084
DOI: 10.1021/JM501003K
Page generated: Tue Jul 15 00:16:06 2025
|
