Fluorine in PDB 6yh4: Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide:
4.2.1.1;
Protein crystallography data
The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 6yh4
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)
|
39.54 /
1.30
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
41.98,
40.995,
71.374,
90,
104.02,
90
|
|
R / Rfree (%)
|
13.2 /
16.6
|
Other elements in 6yh4:
The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
(pdb code 6yh4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 6yh4:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 1 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 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 XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:18.6
occ:0.50
|
F11
|
A:V13302
|
0.0
|
18.6
|
0.5
|
|
F11
|
A:V13302
|
0.5
|
37.0
|
0.5
|
|
C6
|
A:V13302
|
1.2
|
28.3
|
0.5
|
|
C6
|
A:V13302
|
1.3
|
16.2
|
0.5
|
|
C1
|
A:V13302
|
2.2
|
31.6
|
0.5
|
|
C5
|
A:V13302
|
2.3
|
11.8
|
0.5
|
|
C5
|
A:V13302
|
2.4
|
18.6
|
0.5
|
|
C1
|
A:V13302
|
2.4
|
15.3
|
0.5
|
|
F12
|
A:V13302
|
2.6
|
16.4
|
0.5
|
|
S15
|
A:V13302
|
2.7
|
42.0
|
0.5
|
|
C17
|
A:V13302
|
2.9
|
35.1
|
0.1
|
|
F12
|
A:V13302
|
2.9
|
22.1
|
0.5
|
|
C16
|
A:V13302
|
3.0
|
40.1
|
0.1
|
|
S15
|
A:V13302
|
3.0
|
22.8
|
0.5
|
|
O19
|
A:V13302
|
3.0
|
26.0
|
0.5
|
|
C17
|
A:V13302
|
3.4
|
38.1
|
0.5
|
|
C2
|
A:V13302
|
3.4
|
24.0
|
0.5
|
|
C4
|
A:V13302
|
3.6
|
8.1
|
0.5
|
|
C16
|
A:V13302
|
3.6
|
27.8
|
0.5
|
|
C4
|
A:V13302
|
3.6
|
18.4
|
0.5
|
|
CG1
|
A:VAL121
|
3.6
|
10.9
|
1.0
|
|
C2
|
A:V13302
|
3.6
|
11.8
|
0.5
|
|
O19
|
A:V13302
|
3.6
|
51.8
|
0.5
|
|
NE2
|
A:GLN92
|
3.6
|
17.9
|
1.0
|
|
O18
|
A:V13302
|
3.9
|
30.0
|
0.1
|
|
C3
|
A:V13302
|
4.0
|
19.5
|
0.5
|
|
C3
|
A:V13302
|
4.0
|
8.6
|
0.5
|
|
O20
|
A:V13302
|
4.1
|
77.2
|
0.5
|
|
O
|
A:HOH560
|
4.1
|
36.1
|
1.0
|
|
O
|
A:HOH463
|
4.3
|
31.9
|
1.0
|
|
CD2
|
A:LEU198
|
4.3
|
14.1
|
1.0
|
|
CG2
|
A:VAL121
|
4.3
|
11.4
|
1.0
|
|
O20
|
A:V13302
|
4.4
|
22.9
|
0.5
|
|
CB
|
A:VAL121
|
4.5
|
9.3
|
1.0
|
|
CD1
|
A:LEU141
|
4.5
|
13.7
|
1.0
|
|
F14
|
A:V13302
|
4.6
|
34.8
|
0.5
|
|
O18
|
A:V13302
|
4.6
|
40.7
|
0.5
|
|
CD
|
A:GLN92
|
4.7
|
14.7
|
1.0
|
|
F14
|
A:V13302
|
4.8
|
13.6
|
0.5
|
|
Fluorine binding site 2 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 2 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 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 XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:37.0
occ:0.50
|
F11
|
A:V13302
|
0.0
|
37.0
|
0.5
|
|
F11
|
A:V13302
|
0.5
|
18.6
|
0.5
|
|
C6
|
A:V13302
|
1.4
|
16.2
|
0.5
|
|
C6
|
A:V13302
|
1.4
|
28.3
|
0.5
|
|
C1
|
A:V13302
|
2.3
|
15.3
|
0.5
|
|
C5
|
A:V13302
|
2.3
|
11.8
|
0.5
|
|
C1
|
A:V13302
|
2.4
|
31.6
|
0.5
|
|
C5
|
A:V13302
|
2.4
|
18.6
|
0.5
|
|
O19
|
A:V13302
|
2.7
|
26.0
|
0.5
|
|
F12
|
A:V13302
|
2.7
|
16.4
|
0.5
|
|
C17
|
A:V13302
|
2.8
|
35.1
|
0.1
|
|
F12
|
A:V13302
|
2.8
|
22.1
|
0.5
|
|
S15
|
A:V13302
|
2.9
|
22.8
|
0.5
|
|
S15
|
A:V13302
|
2.9
|
42.0
|
0.5
|
|
C16
|
A:V13302
|
3.2
|
40.1
|
0.1
|
|
C2
|
A:V13302
|
3.5
|
11.8
|
0.5
|
|
C4
|
A:V13302
|
3.6
|
8.1
|
0.5
|
|
O19
|
A:V13302
|
3.6
|
51.8
|
0.5
|
|
C4
|
A:V13302
|
3.7
|
18.4
|
0.5
|
|
C2
|
A:V13302
|
3.7
|
24.0
|
0.5
|
|
C16
|
A:V13302
|
3.7
|
27.8
|
0.5
|
|
C17
|
A:V13302
|
3.7
|
38.1
|
0.5
|
|
CG1
|
A:VAL121
|
3.7
|
10.9
|
1.0
|
|
CD2
|
A:LEU198
|
3.9
|
14.1
|
1.0
|
|
O18
|
A:V13302
|
4.0
|
30.0
|
0.1
|
|
C3
|
A:V13302
|
4.0
|
8.6
|
0.5
|
|
CD1
|
A:LEU141
|
4.0
|
13.7
|
1.0
|
|
C3
|
A:V13302
|
4.1
|
19.5
|
0.5
|
|
NE2
|
A:GLN92
|
4.2
|
17.9
|
1.0
|
|
O20
|
A:V13302
|
4.2
|
22.9
|
0.5
|
|
O20
|
A:V13302
|
4.4
|
77.2
|
0.5
|
|
O
|
A:HOH560
|
4.5
|
36.1
|
1.0
|
|
CG2
|
A:VAL121
|
4.7
|
11.4
|
1.0
|
|
F14
|
A:V13302
|
4.7
|
13.6
|
0.5
|
|
CB
|
A:VAL121
|
4.7
|
9.3
|
1.0
|
|
O
|
A:HOH463
|
4.7
|
31.9
|
1.0
|
|
F14
|
A:V13302
|
4.9
|
34.8
|
0.5
|
|
O18
|
A:V13302
|
5.0
|
40.7
|
0.5
|
|
Fluorine binding site 3 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 3 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 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 XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:16.4
occ:0.50
|
F12
|
A:V13302
|
0.0
|
16.4
|
0.5
|
|
F12
|
A:V13302
|
1.2
|
22.1
|
0.5
|
|
C5
|
A:V13302
|
1.4
|
11.8
|
0.5
|
|
C5
|
A:V13302
|
1.4
|
18.6
|
0.5
|
|
C6
|
A:V13302
|
2.2
|
28.3
|
0.5
|
|
C4
|
A:V13302
|
2.3
|
18.4
|
0.5
|
|
C6
|
A:V13302
|
2.4
|
16.2
|
0.5
|
|
C4
|
A:V13302
|
2.4
|
8.1
|
0.5
|
|
O9
|
A:V13302
|
2.6
|
6.3
|
0.5
|
|
F11
|
A:V13302
|
2.6
|
18.6
|
0.5
|
|
O9
|
A:V13302
|
2.6
|
17.2
|
0.5
|
|
F11
|
A:V13302
|
2.7
|
37.0
|
0.5
|
|
CG2
|
A:VAL121
|
2.8
|
11.4
|
1.0
|
|
S7
|
A:V13302
|
3.1
|
15.3
|
0.5
|
|
S7
|
A:V13302
|
3.1
|
7.1
|
0.5
|
|
CG1
|
A:VAL121
|
3.2
|
10.9
|
1.0
|
|
C3
|
A:V13302
|
3.4
|
19.5
|
0.5
|
|
C1
|
A:V13302
|
3.4
|
31.6
|
0.5
|
|
CB
|
A:VAL121
|
3.6
|
9.3
|
1.0
|
|
C3
|
A:V13302
|
3.6
|
8.6
|
0.5
|
|
C1
|
A:V13302
|
3.7
|
15.3
|
0.5
|
|
O8
|
A:V13302
|
3.8
|
14.4
|
0.5
|
|
CE1
|
A:HIS94
|
3.8
|
10.0
|
1.0
|
|
C2
|
A:V13302
|
3.8
|
24.0
|
0.5
|
|
O8
|
A:V13302
|
3.9
|
7.9
|
0.5
|
|
CG2
|
A:VAL143
|
4.1
|
9.8
|
1.0
|
|
C2
|
A:V13302
|
4.2
|
11.8
|
0.5
|
|
NE2
|
A:GLN92
|
4.2
|
17.9
|
1.0
|
|
N10
|
A:V13302
|
4.4
|
6.2
|
0.5
|
|
CD2
|
A:LEU198
|
4.4
|
14.1
|
1.0
|
|
O
|
A:HOH463
|
4.5
|
31.9
|
1.0
|
|
F13
|
A:V13302
|
4.5
|
23.4
|
0.5
|
|
N10
|
A:V13302
|
4.5
|
18.3
|
0.5
|
|
ND1
|
A:HIS94
|
4.6
|
10.7
|
1.0
|
|
NE2
|
A:HIS94
|
4.7
|
9.4
|
1.0
|
|
CA
|
A:VAL121
|
4.7
|
9.4
|
1.0
|
|
F13
|
A:V13302
|
4.8
|
9.2
|
0.5
|
|
S15
|
A:V13302
|
4.8
|
42.0
|
0.5
|
|
CD
|
A:GLN92
|
4.8
|
14.7
|
1.0
|
|
CG1
|
A:VAL143
|
5.0
|
9.7
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 4 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 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 XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:22.1
occ:0.50
|
F12
|
A:V13302
|
0.0
|
22.1
|
0.5
|
|
F12
|
A:V13302
|
1.2
|
16.4
|
0.5
|
|
C5
|
A:V13302
|
1.3
|
18.6
|
0.5
|
|
C5
|
A:V13302
|
1.4
|
11.8
|
0.5
|
|
C4
|
A:V13302
|
2.2
|
8.1
|
0.5
|
|
C4
|
A:V13302
|
2.3
|
18.4
|
0.5
|
|
C6
|
A:V13302
|
2.4
|
28.3
|
0.5
|
|
C6
|
A:V13302
|
2.4
|
16.2
|
0.5
|
|
O9
|
A:V13302
|
2.7
|
6.3
|
0.5
|
|
O9
|
A:V13302
|
2.8
|
17.2
|
0.5
|
|
F11
|
A:V13302
|
2.8
|
37.0
|
0.5
|
|
S7
|
A:V13302
|
2.9
|
7.1
|
0.5
|
|
F11
|
A:V13302
|
2.9
|
18.6
|
0.5
|
|
S7
|
A:V13302
|
2.9
|
15.3
|
0.5
|
|
O8
|
A:V13302
|
3.1
|
14.4
|
0.5
|
|
O8
|
A:V13302
|
3.2
|
7.9
|
0.5
|
|
C3
|
A:V13302
|
3.3
|
8.6
|
0.5
|
|
CD2
|
A:LEU198
|
3.3
|
14.1
|
1.0
|
|
C1
|
A:V13302
|
3.6
|
15.3
|
0.5
|
|
C3
|
A:V13302
|
3.6
|
19.5
|
0.5
|
|
C1
|
A:V13302
|
3.7
|
31.6
|
0.5
|
|
CG2
|
A:VAL143
|
3.7
|
9.8
|
1.0
|
|
CG1
|
A:VAL121
|
3.7
|
10.9
|
1.0
|
|
CG2
|
A:VAL121
|
3.8
|
11.4
|
1.0
|
|
C2
|
A:V13302
|
3.9
|
11.8
|
0.5
|
|
C2
|
A:V13302
|
4.1
|
24.0
|
0.5
|
|
F13
|
A:V13302
|
4.3
|
9.2
|
0.5
|
|
CD1
|
A:LEU141
|
4.3
|
13.7
|
1.0
|
|
N10
|
A:V13302
|
4.4
|
6.2
|
0.5
|
|
CB
|
A:VAL121
|
4.4
|
9.3
|
1.0
|
|
N10
|
A:V13302
|
4.5
|
18.3
|
0.5
|
|
CG
|
A:LEU198
|
4.7
|
12.0
|
1.0
|
|
CE1
|
A:HIS94
|
4.7
|
10.0
|
1.0
|
|
F13
|
A:V13302
|
4.8
|
23.4
|
0.5
|
|
CG2
|
A:VAL207
|
4.9
|
10.4
|
1.0
|
|
CA
|
A:LEU198
|
5.0
|
9.2
|
1.0
|
|
CB
|
A:VAL143
|
5.0
|
8.6
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 5 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 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 XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:9.2
occ:0.50
|
F13
|
A:V13302
|
0.0
|
9.2
|
0.5
|
|
C3
|
A:V13302
|
1.4
|
8.6
|
0.5
|
|
C2
|
A:V13302
|
2.3
|
11.8
|
0.5
|
|
C4
|
A:V13302
|
2.4
|
8.1
|
0.5
|
|
C3
|
A:V13302
|
2.5
|
19.5
|
0.5
|
|
F13
|
A:V13302
|
2.6
|
23.4
|
0.5
|
|
C4
|
A:V13302
|
2.6
|
18.4
|
0.5
|
|
F14
|
A:V13302
|
2.7
|
13.6
|
0.5
|
|
N
|
A:THR200
|
2.9
|
11.8
|
1.0
|
|
OG1
|
A:THR200
|
2.9
|
21.3
|
1.0
|
|
O8
|
A:V13302
|
3.0
|
14.4
|
0.5
|
|
S7
|
A:V13302
|
3.0
|
7.1
|
0.5
|
|
N10
|
A:V13302
|
3.0
|
6.2
|
0.5
|
|
S7
|
A:V13302
|
3.0
|
15.3
|
0.5
|
|
O8
|
A:V13302
|
3.1
|
7.9
|
0.5
|
|
N10
|
A:V13302
|
3.1
|
18.3
|
0.5
|
|
N
|
A:THR199
|
3.1
|
9.3
|
1.0
|
|
C2
|
A:V13302
|
3.3
|
24.0
|
0.5
|
|
CB
|
A:THR200
|
3.5
|
14.2
|
1.0
|
|
CB
|
A:LEU198
|
3.5
|
11.0
|
1.0
|
|
C5
|
A:V13302
|
3.5
|
18.6
|
0.5
|
|
CG2
|
A:THR200
|
3.6
|
14.0
|
1.0
|
|
C1
|
A:V13302
|
3.6
|
15.3
|
0.5
|
|
C5
|
A:V13302
|
3.6
|
11.8
|
0.5
|
|
CA
|
A:THR200
|
3.6
|
11.6
|
1.0
|
|
C
|
A:THR199
|
3.7
|
9.9
|
1.0
|
|
C
|
A:LEU198
|
3.8
|
9.0
|
1.0
|
|
O
|
A:THR200
|
3.8
|
12.8
|
1.0
|
|
CA
|
A:LEU198
|
3.8
|
9.2
|
1.0
|
|
OG1
|
A:THR199
|
3.8
|
9.1
|
1.0
|
|
F14
|
A:V13302
|
3.8
|
34.8
|
0.5
|
|
CA
|
A:THR199
|
3.9
|
9.2
|
1.0
|
|
C1
|
A:V13302
|
4.1
|
31.6
|
0.5
|
|
C6
|
A:V13302
|
4.1
|
16.2
|
0.5
|
|
C
|
A:THR200
|
4.1
|
12.3
|
1.0
|
|
C6
|
A:V13302
|
4.2
|
28.3
|
0.5
|
|
CD2
|
A:LEU198
|
4.3
|
14.1
|
1.0
|
|
O9
|
A:V13302
|
4.3
|
6.3
|
0.5
|
|
F12
|
A:V13302
|
4.3
|
22.1
|
0.5
|
|
CG
|
A:LEU198
|
4.4
|
12.0
|
1.0
|
|
O9
|
A:V13302
|
4.4
|
17.2
|
0.5
|
|
CB
|
A:THR199
|
4.5
|
8.5
|
1.0
|
|
O
|
A:LEU198
|
4.7
|
9.7
|
1.0
|
|
F12
|
A:V13302
|
4.8
|
16.4
|
0.5
|
|
O
|
A:THR199
|
4.8
|
10.7
|
1.0
|
|
CD1
|
A:LEU198
|
4.8
|
15.4
|
1.0
|
|
ZN
|
A:ZN301
|
4.9
|
9.0
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 6 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 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 XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:23.4
occ:0.50
|
F13
|
A:V13302
|
0.0
|
23.4
|
0.5
|
|
C3
|
A:V13302
|
1.4
|
19.5
|
0.5
|
|
C2
|
A:V13302
|
2.3
|
24.0
|
0.5
|
|
C4
|
A:V13302
|
2.4
|
18.4
|
0.5
|
|
N10
|
A:V13302
|
2.5
|
6.2
|
0.5
|
|
C3
|
A:V13302
|
2.5
|
8.6
|
0.5
|
|
F14
|
A:V13302
|
2.5
|
34.8
|
0.5
|
|
F13
|
A:V13302
|
2.6
|
9.2
|
0.5
|
|
N10
|
A:V13302
|
2.7
|
18.3
|
0.5
|
|
C4
|
A:V13302
|
2.7
|
8.1
|
0.5
|
|
O
|
A:HOH516
|
3.1
|
40.1
|
1.0
|
|
S7
|
A:V13302
|
3.1
|
15.3
|
0.5
|
|
S7
|
A:V13302
|
3.2
|
7.1
|
0.5
|
|
O
|
A:HOH463
|
3.2
|
31.9
|
1.0
|
|
C2
|
A:V13302
|
3.3
|
11.8
|
0.5
|
|
NE2
|
A:HIS94
|
3.4
|
9.4
|
1.0
|
|
CG2
|
A:THR200
|
3.5
|
14.0
|
1.0
|
|
ZN
|
A:ZN301
|
3.5
|
9.0
|
1.0
|
|
OG1
|
A:THR200
|
3.6
|
21.3
|
1.0
|
|
C5
|
A:V13302
|
3.6
|
11.8
|
0.5
|
|
C1
|
A:V13302
|
3.7
|
31.6
|
0.5
|
|
C5
|
A:V13302
|
3.7
|
18.6
|
0.5
|
|
CE1
|
A:HIS94
|
3.7
|
10.0
|
1.0
|
|
F14
|
A:V13302
|
3.9
|
13.6
|
0.5
|
|
O9
|
A:V13302
|
4.0
|
6.3
|
0.5
|
|
O9
|
A:V13302
|
4.1
|
17.2
|
0.5
|
|
C1
|
A:V13302
|
4.1
|
15.3
|
0.5
|
|
O8
|
A:V13302
|
4.1
|
14.4
|
0.5
|
|
O
|
A:HOH581
|
4.1
|
36.6
|
1.0
|
|
C6
|
A:V13302
|
4.1
|
28.3
|
0.5
|
|
CD2
|
A:HIS94
|
4.2
|
9.4
|
1.0
|
|
CB
|
A:THR200
|
4.2
|
14.2
|
1.0
|
|
C6
|
A:V13302
|
4.2
|
16.2
|
0.5
|
|
O8
|
A:V13302
|
4.2
|
7.9
|
0.5
|
|
CE1
|
A:HIS96
|
4.3
|
9.2
|
1.0
|
|
NE2
|
A:HIS96
|
4.3
|
9.1
|
1.0
|
|
OG1
|
A:THR199
|
4.4
|
9.1
|
1.0
|
|
F12
|
A:V13302
|
4.5
|
16.4
|
0.5
|
|
ND1
|
A:HIS94
|
4.6
|
10.7
|
1.0
|
|
N
|
A:THR200
|
4.6
|
11.8
|
1.0
|
|
F12
|
A:V13302
|
4.8
|
22.1
|
0.5
|
|
CG
|
A:HIS94
|
4.8
|
10.2
|
1.0
|
|
O18
|
A:V13302
|
5.0
|
40.7
|
0.5
|
|
Fluorine binding site 7 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 7 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:13.6
occ:0.50
|
F14
|
A:V13302
|
0.0
|
13.6
|
0.5
|
|
C2
|
A:V13302
|
1.3
|
11.8
|
0.5
|
|
C3
|
A:V13302
|
2.3
|
8.6
|
0.5
|
|
C1
|
A:V13302
|
2.4
|
15.3
|
0.5
|
|
OG1
|
A:THR200
|
2.6
|
21.3
|
1.0
|
|
O20
|
A:V13302
|
2.6
|
22.9
|
0.5
|
|
F13
|
A:V13302
|
2.7
|
9.2
|
0.5
|
|
C2
|
A:V13302
|
3.0
|
24.0
|
0.5
|
|
S15
|
A:V13302
|
3.1
|
22.8
|
0.5
|
|
C1
|
A:V13302
|
3.2
|
31.6
|
0.5
|
|
F14
|
A:V13302
|
3.2
|
34.8
|
0.5
|
|
C3
|
A:V13302
|
3.4
|
19.5
|
0.5
|
|
O19
|
A:V13302
|
3.4
|
51.8
|
0.5
|
|
O
|
A:PRO201
|
3.4
|
14.9
|
1.0
|
|
O
|
A:THR200
|
3.5
|
12.8
|
1.0
|
|
C6
|
A:V13302
|
3.6
|
16.2
|
0.5
|
|
CD1
|
A:LEU198
|
3.6
|
15.4
|
1.0
|
|
C4
|
A:V13302
|
3.7
|
8.1
|
0.5
|
|
C6
|
A:V13302
|
3.8
|
28.3
|
0.5
|
|
CB
|
A:LEU198
|
3.9
|
11.0
|
1.0
|
|
CB
|
A:THR200
|
3.9
|
14.2
|
1.0
|
|
C4
|
A:V13302
|
3.9
|
18.4
|
0.5
|
|
F13
|
A:V13302
|
3.9
|
23.4
|
0.5
|
|
S15
|
A:V13302
|
4.0
|
42.0
|
0.5
|
|
C
|
A:THR200
|
4.0
|
12.3
|
1.0
|
|
CD
|
A:PRO202
|
4.1
|
15.8
|
1.0
|
|
C5
|
A:V13302
|
4.1
|
18.6
|
0.5
|
|
C5
|
A:V13302
|
4.1
|
11.8
|
0.5
|
|
O19
|
A:V13302
|
4.1
|
26.0
|
0.5
|
|
C
|
A:PRO201
|
4.1
|
13.8
|
1.0
|
|
CG
|
A:LEU198
|
4.2
|
12.0
|
1.0
|
|
CD2
|
A:LEU198
|
4.3
|
14.1
|
1.0
|
|
N
|
A:THR200
|
4.3
|
11.8
|
1.0
|
|
CA
|
A:THR200
|
4.3
|
11.6
|
1.0
|
|
C16
|
A:V13302
|
4.4
|
27.8
|
0.5
|
|
O20
|
A:V13302
|
4.4
|
77.2
|
0.5
|
|
N
|
A:PRO202
|
4.4
|
12.7
|
1.0
|
|
C17
|
A:V13302
|
4.6
|
38.1
|
0.5
|
|
CG2
|
A:THR200
|
4.6
|
14.0
|
1.0
|
|
F11
|
A:V13302
|
4.7
|
37.0
|
0.5
|
|
F11
|
A:V13302
|
4.8
|
18.6
|
0.5
|
|
O18
|
A:V13302
|
4.8
|
40.7
|
0.5
|
|
N
|
A:PRO201
|
4.9
|
12.6
|
1.0
|
|
CA
|
A:LEU198
|
5.0
|
9.2
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 6yh4
Go back to
Fluorine Binding Sites List in 6yh4
Fluorine binding site 8 out
of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:34.8
occ:0.50
|
F14
|
A:V13302
|
0.0
|
34.8
|
0.5
|
|
C2
|
A:V13302
|
1.4
|
24.0
|
0.5
|
|
O
|
A:HOH463
|
2.2
|
31.9
|
1.0
|
|
C3
|
A:V13302
|
2.3
|
19.5
|
0.5
|
|
C1
|
A:V13302
|
2.5
|
31.6
|
0.5
|
|
F13
|
A:V13302
|
2.5
|
23.4
|
0.5
|
|
O18
|
A:V13302
|
2.6
|
40.7
|
0.5
|
|
O20
|
A:V13302
|
2.8
|
77.2
|
0.5
|
|
C2
|
A:V13302
|
2.9
|
11.8
|
0.5
|
|
C17
|
A:V13302
|
3.1
|
38.1
|
0.5
|
|
C1
|
A:V13302
|
3.2
|
15.3
|
0.5
|
|
F14
|
A:V13302
|
3.2
|
13.6
|
0.5
|
|
C3
|
A:V13302
|
3.3
|
8.6
|
0.5
|
|
S15
|
A:V13302
|
3.3
|
42.0
|
0.5
|
|
O
|
A:HOH581
|
3.3
|
36.6
|
1.0
|
|
O
|
A:HOH516
|
3.5
|
40.1
|
1.0
|
|
CE1
|
A:HIS64
|
3.6
|
25.6
|
0.5
|
|
OG1
|
A:THR200
|
3.6
|
21.3
|
1.0
|
|
C4
|
A:V13302
|
3.6
|
18.4
|
0.5
|
|
C6
|
A:V13302
|
3.7
|
28.3
|
0.5
|
|
C6
|
A:V13302
|
3.7
|
16.2
|
0.5
|
|
F13
|
A:V13302
|
3.8
|
9.2
|
0.5
|
|
O19
|
A:V13302
|
3.9
|
51.8
|
0.5
|
|
C4
|
A:V13302
|
3.9
|
8.1
|
0.5
|
|
C16
|
A:V13302
|
4.0
|
27.8
|
0.5
|
|
S15
|
A:V13302
|
4.0
|
22.8
|
0.5
|
|
C5
|
A:V13302
|
4.1
|
11.8
|
0.5
|
|
C5
|
A:V13302
|
4.2
|
18.6
|
0.5
|
|
O20
|
A:V13302
|
4.3
|
22.9
|
0.5
|
|
ND1
|
A:HIS64
|
4.3
|
25.5
|
0.5
|
|
CG2
|
A:THR200
|
4.5
|
14.0
|
1.0
|
|
NE2
|
A:HIS64
|
4.6
|
26.4
|
0.5
|
|
F11
|
A:V13302
|
4.6
|
18.6
|
0.5
|
|
CB
|
A:THR200
|
4.7
|
14.2
|
1.0
|
|
NE2
|
A:GLN92
|
4.8
|
17.9
|
1.0
|
|
F11
|
A:V13302
|
4.9
|
37.0
|
0.5
|
|
CE1
|
A:HIS94
|
4.9
|
10.0
|
1.0
|
|
N10
|
A:V13302
|
4.9
|
6.2
|
0.5
|
|
Reference:
A.Smirnov,
E.Manakova,
S.Grazulis.
Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide To Be Published.
Page generated: Fri Aug 2 04:35:46 2024
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