Fluorine in PDB 5lln: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide
Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide
All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide:
4.2.1.1;
Protein crystallography data
The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 5lln
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)
|
79.85 /
1.60
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
56.520,
57.334,
159.708,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
16.8 /
20.6
|
Other elements in 5lln:
The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide
(pdb code 5lln). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 5lln:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:31.2
occ:0.50
|
F18
|
B:3TV304
|
0.0
|
31.2
|
0.5
|
|
F18
|
B:3TV304
|
0.6
|
22.3
|
0.5
|
|
C7
|
B:3TV304
|
1.2
|
22.7
|
0.5
|
|
C7
|
B:3TV304
|
1.4
|
27.9
|
0.5
|
|
C8
|
B:3TV304
|
2.0
|
22.2
|
0.5
|
|
C8
|
B:3TV304
|
2.4
|
28.2
|
0.5
|
|
C6
|
B:3TV304
|
2.4
|
25.5
|
0.5
|
|
C6
|
B:3TV304
|
2.5
|
22.1
|
0.5
|
|
C12
|
B:3TV304
|
2.5
|
18.4
|
0.5
|
|
S11
|
B:3TV304
|
2.5
|
19.5
|
0.5
|
|
F17
|
B:3TV304
|
2.8
|
25.2
|
0.5
|
|
S11
|
B:3TV304
|
3.1
|
33.0
|
0.5
|
|
F17
|
B:3TV304
|
3.1
|
22.9
|
0.5
|
|
O1
|
B:CIT303
|
3.2
|
31.1
|
1.0
|
|
C9
|
B:3TV304
|
3.3
|
21.8
|
0.5
|
|
NE2
|
B:HIS66
|
3.4
|
16.4
|
0.5
|
|
C13
|
B:3TV304
|
3.5
|
18.5
|
0.5
|
|
CE1
|
B:HIS66
|
3.5
|
15.5
|
0.5
|
|
CG2
|
B:VAL202
|
3.6
|
12.4
|
1.0
|
|
C5
|
B:3TV304
|
3.6
|
22.0
|
0.5
|
|
NE2
|
B:GLN94
|
3.7
|
14.3
|
0.5
|
|
C9
|
B:3TV304
|
3.7
|
27.5
|
0.5
|
|
C5
|
B:3TV304
|
3.7
|
24.6
|
0.5
|
|
C1
|
B:CIT303
|
3.7
|
34.5
|
1.0
|
|
O2
|
B:CIT303
|
3.9
|
29.2
|
1.0
|
|
C10
|
B:3TV304
|
3.9
|
22.4
|
0.5
|
|
OE1
|
B:GLN94
|
4.1
|
16.3
|
0.5
|
|
C10
|
B:3TV304
|
4.2
|
27.1
|
0.5
|
|
F15
|
B:3TV304
|
4.3
|
23.0
|
0.5
|
|
C14
|
B:3TV304
|
4.5
|
18.0
|
0.5
|
|
C12
|
B:3TV304
|
4.5
|
30.2
|
0.5
|
|
CE1
|
B:HIS96
|
4.6
|
12.1
|
1.0
|
|
CD2
|
B:HIS66
|
4.6
|
13.9
|
0.5
|
|
NE2
|
B:GLN94
|
4.6
|
12.4
|
0.5
|
|
CD
|
B:GLN94
|
4.7
|
14.1
|
0.5
|
|
ND1
|
B:HIS96
|
4.7
|
11.6
|
1.0
|
|
OD1
|
B:ASN69
|
4.8
|
32.6
|
1.0
|
|
F15
|
B:3TV304
|
4.8
|
26.0
|
0.5
|
|
CD
|
B:GLN94
|
4.8
|
14.7
|
0.5
|
|
ND1
|
B:HIS66
|
4.8
|
16.0
|
0.5
|
|
C2
|
B:CIT303
|
4.9
|
32.8
|
1.0
|
|
CB
|
B:VAL202
|
4.9
|
10.9
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:22.3
occ:0.50
|
F18
|
B:3TV304
|
0.0
|
22.3
|
0.5
|
|
F18
|
B:3TV304
|
0.6
|
31.2
|
0.5
|
|
C7
|
B:3TV304
|
1.4
|
22.7
|
0.5
|
|
C7
|
B:3TV304
|
1.7
|
27.9
|
0.5
|
|
C6
|
B:3TV304
|
2.4
|
25.5
|
0.5
|
|
C6
|
B:3TV304
|
2.4
|
22.1
|
0.5
|
|
F17
|
B:3TV304
|
2.4
|
25.2
|
0.5
|
|
C8
|
B:3TV304
|
2.5
|
22.2
|
0.5
|
|
F17
|
B:3TV304
|
2.7
|
22.9
|
0.5
|
|
NE2
|
B:HIS66
|
2.9
|
16.4
|
0.5
|
|
C8
|
B:3TV304
|
2.9
|
28.2
|
0.5
|
|
C12
|
B:3TV304
|
3.0
|
18.4
|
0.5
|
|
CE1
|
B:HIS66
|
3.1
|
15.5
|
0.5
|
|
S11
|
B:3TV304
|
3.2
|
19.5
|
0.5
|
|
CG2
|
B:VAL202
|
3.3
|
12.4
|
1.0
|
|
O1
|
B:CIT303
|
3.3
|
31.1
|
1.0
|
|
C5
|
B:3TV304
|
3.6
|
22.0
|
0.5
|
|
C9
|
B:3TV304
|
3.7
|
21.8
|
0.5
|
|
C5
|
B:3TV304
|
3.7
|
24.6
|
0.5
|
|
S11
|
B:3TV304
|
3.7
|
33.0
|
0.5
|
|
C13
|
B:3TV304
|
3.9
|
18.5
|
0.5
|
|
C1
|
B:CIT303
|
4.0
|
34.5
|
1.0
|
|
CD2
|
B:HIS66
|
4.0
|
13.9
|
0.5
|
|
C9
|
B:3TV304
|
4.1
|
27.5
|
0.5
|
|
NE2
|
B:GLN94
|
4.1
|
14.3
|
0.5
|
|
C10
|
B:3TV304
|
4.2
|
22.4
|
0.5
|
|
O2
|
B:CIT303
|
4.2
|
29.2
|
1.0
|
|
OE1
|
B:GLN94
|
4.3
|
16.3
|
0.5
|
|
ND1
|
B:HIS66
|
4.4
|
16.0
|
0.5
|
|
C10
|
B:3TV304
|
4.4
|
27.1
|
0.5
|
|
CB
|
B:VAL202
|
4.4
|
10.9
|
1.0
|
|
CE1
|
B:HIS96
|
4.4
|
12.1
|
1.0
|
|
CG1
|
B:VAL202
|
4.5
|
11.4
|
1.0
|
|
ND1
|
B:HIS96
|
4.6
|
11.6
|
1.0
|
|
OD1
|
B:ASN69
|
4.8
|
32.6
|
1.0
|
|
NE2
|
B:HIS96
|
4.8
|
10.3
|
1.0
|
|
F15
|
B:3TV304
|
4.8
|
23.0
|
0.5
|
|
CG
|
B:HIS66
|
4.9
|
14.4
|
0.5
|
|
C14
|
B:3TV304
|
5.0
|
18.0
|
0.5
|
|
N2
|
B:3TV304
|
5.0
|
20.3
|
0.5
|
|
Fluorine binding site 3 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:25.2
occ:0.50
|
F17
|
B:3TV304
|
0.0
|
25.2
|
0.5
|
|
F17
|
B:3TV304
|
0.6
|
22.9
|
0.5
|
|
C6
|
B:3TV304
|
1.2
|
22.1
|
0.5
|
|
C6
|
B:3TV304
|
1.4
|
25.5
|
0.5
|
|
C7
|
B:3TV304
|
2.1
|
22.7
|
0.5
|
|
C5
|
B:3TV304
|
2.3
|
22.0
|
0.5
|
|
F18
|
B:3TV304
|
2.4
|
22.3
|
0.5
|
|
C7
|
B:3TV304
|
2.4
|
27.9
|
0.5
|
|
C5
|
B:3TV304
|
2.4
|
24.6
|
0.5
|
|
N2
|
B:3TV304
|
2.7
|
20.3
|
0.5
|
|
F18
|
B:3TV304
|
2.8
|
31.2
|
0.5
|
|
NE2
|
B:HIS96
|
2.9
|
10.3
|
1.0
|
|
CE1
|
B:HIS96
|
3.0
|
12.1
|
1.0
|
|
N2
|
B:3TV304
|
3.0
|
18.1
|
0.5
|
|
S1
|
B:3TV304
|
3.1
|
24.4
|
0.5
|
|
S1
|
B:3TV304
|
3.2
|
22.7
|
0.5
|
|
C8
|
B:3TV304
|
3.4
|
22.2
|
0.5
|
|
ZN
|
B:ZN301
|
3.4
|
11.5
|
1.0
|
|
CG2
|
B:VAL202
|
3.4
|
12.4
|
1.0
|
|
C10
|
B:3TV304
|
3.5
|
22.4
|
0.5
|
|
C10
|
B:3TV304
|
3.7
|
27.1
|
0.5
|
|
C8
|
B:3TV304
|
3.7
|
28.2
|
0.5
|
|
NE2
|
B:HIS66
|
3.7
|
16.4
|
0.5
|
|
ND1
|
B:HIS96
|
3.8
|
11.6
|
1.0
|
|
CD2
|
B:HIS96
|
3.8
|
9.8
|
1.0
|
|
C9
|
B:3TV304
|
3.9
|
21.8
|
0.5
|
|
O3
|
B:3TV304
|
3.9
|
19.7
|
0.5
|
|
CG1
|
B:VAL202
|
3.9
|
11.4
|
1.0
|
|
C9
|
B:3TV304
|
4.2
|
27.5
|
0.5
|
|
O4
|
B:3TV304
|
4.2
|
20.5
|
0.5
|
|
CB
|
B:VAL202
|
4.2
|
10.9
|
1.0
|
|
CG
|
B:HIS96
|
4.2
|
9.8
|
1.0
|
|
NE2
|
B:HIS98
|
4.3
|
9.2
|
1.0
|
|
O3
|
B:3TV304
|
4.4
|
22.9
|
0.5
|
|
O4
|
B:3TV304
|
4.4
|
22.6
|
0.5
|
|
CD2
|
B:HIS66
|
4.4
|
13.9
|
0.5
|
|
CE1
|
B:HIS98
|
4.5
|
8.9
|
1.0
|
|
CE1
|
B:HIS66
|
4.7
|
15.5
|
0.5
|
|
F16
|
B:3TV304
|
4.7
|
20.0
|
0.5
|
|
OG1
|
B:THR201
|
4.8
|
9.0
|
1.0
|
|
F16
|
B:3TV304
|
4.8
|
26.8
|
0.5
|
|
NE2
|
B:GLN94
|
4.8
|
14.3
|
0.5
|
|
S11
|
B:3TV304
|
4.9
|
19.5
|
0.5
|
|
OE1
|
B:GLN94
|
4.9
|
16.3
|
0.5
|
|
N
|
B:VAL202
|
4.9
|
10.8
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:22.9
occ:0.50
|
F17
|
B:3TV304
|
0.0
|
22.9
|
0.5
|
|
F17
|
B:3TV304
|
0.6
|
25.2
|
0.5
|
|
C6
|
B:3TV304
|
1.4
|
22.1
|
0.5
|
|
C6
|
B:3TV304
|
1.6
|
25.5
|
0.5
|
|
N2
|
B:3TV304
|
2.3
|
20.3
|
0.5
|
|
C7
|
B:3TV304
|
2.4
|
22.7
|
0.5
|
|
C5
|
B:3TV304
|
2.4
|
22.0
|
0.5
|
|
C5
|
B:3TV304
|
2.5
|
24.6
|
0.5
|
|
F18
|
B:3TV304
|
2.7
|
22.3
|
0.5
|
|
C7
|
B:3TV304
|
2.7
|
27.9
|
0.5
|
|
N2
|
B:3TV304
|
2.7
|
18.1
|
0.5
|
|
S1
|
B:3TV304
|
3.0
|
24.4
|
0.5
|
|
CG2
|
B:VAL202
|
3.1
|
12.4
|
1.0
|
|
F18
|
B:3TV304
|
3.1
|
31.2
|
0.5
|
|
S1
|
B:3TV304
|
3.1
|
22.7
|
0.5
|
|
NE2
|
B:HIS96
|
3.2
|
10.3
|
1.0
|
|
ZN
|
B:ZN301
|
3.3
|
11.5
|
1.0
|
|
CE1
|
B:HIS96
|
3.4
|
12.1
|
1.0
|
|
CG1
|
B:VAL202
|
3.5
|
11.4
|
1.0
|
|
C10
|
B:3TV304
|
3.7
|
22.4
|
0.5
|
|
C8
|
B:3TV304
|
3.7
|
22.2
|
0.5
|
|
C10
|
B:3TV304
|
3.8
|
27.1
|
0.5
|
|
CB
|
B:VAL202
|
3.8
|
10.9
|
1.0
|
|
O3
|
B:3TV304
|
3.9
|
19.7
|
0.5
|
|
NE2
|
B:HIS66
|
3.9
|
16.4
|
0.5
|
|
O4
|
B:3TV304
|
3.9
|
20.5
|
0.5
|
|
C8
|
B:3TV304
|
4.0
|
28.2
|
0.5
|
|
CD2
|
B:HIS96
|
4.1
|
9.8
|
1.0
|
|
O4
|
B:3TV304
|
4.1
|
22.6
|
0.5
|
|
C9
|
B:3TV304
|
4.2
|
21.8
|
0.5
|
|
NE2
|
B:HIS98
|
4.2
|
9.2
|
1.0
|
|
ND1
|
B:HIS96
|
4.2
|
11.6
|
1.0
|
|
OG1
|
B:THR201
|
4.3
|
9.0
|
1.0
|
|
CE1
|
B:HIS98
|
4.3
|
8.9
|
1.0
|
|
C9
|
B:3TV304
|
4.4
|
27.5
|
0.5
|
|
O3
|
B:3TV304
|
4.4
|
22.9
|
0.5
|
|
N
|
B:VAL202
|
4.4
|
10.8
|
1.0
|
|
CD2
|
B:HIS66
|
4.5
|
13.9
|
0.5
|
|
CG
|
B:HIS96
|
4.7
|
9.8
|
1.0
|
|
CA
|
B:VAL202
|
4.8
|
10.4
|
1.0
|
|
F16
|
B:3TV304
|
4.8
|
20.0
|
0.5
|
|
F16
|
B:3TV304
|
4.8
|
26.8
|
0.5
|
|
CE1
|
B:HIS66
|
4.9
|
15.5
|
0.5
|
|
O
|
B:HOH476
|
4.9
|
13.1
|
1.0
|
|
N
|
B:THR201
|
4.9
|
10.7
|
1.0
|
|
C
|
B:THR201
|
4.9
|
10.3
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:26.0
occ:0.50
|
F15
|
B:3TV304
|
0.0
|
26.0
|
0.5
|
|
F15
|
B:3TV304
|
0.8
|
23.0
|
0.5
|
|
C9
|
B:3TV304
|
1.3
|
27.5
|
0.5
|
|
C9
|
B:3TV304
|
1.7
|
21.8
|
0.5
|
|
C8
|
B:3TV304
|
2.4
|
28.2
|
0.5
|
|
C10
|
B:3TV304
|
2.4
|
22.4
|
0.5
|
|
C10
|
B:3TV304
|
2.4
|
27.1
|
0.5
|
|
F16
|
B:3TV304
|
2.5
|
20.0
|
0.5
|
|
C12
|
B:3TV304
|
2.5
|
30.2
|
0.5
|
|
F16
|
B:3TV304
|
2.8
|
26.8
|
0.5
|
|
C8
|
B:3TV304
|
2.8
|
22.2
|
0.5
|
|
S11
|
B:3TV304
|
2.9
|
33.0
|
0.5
|
|
CD2
|
B:LEU200
|
3.1
|
14.1
|
1.0
|
|
CG1
|
B:VAL123
|
3.4
|
9.0
|
1.0
|
|
C14
|
B:3TV304
|
3.4
|
18.0
|
0.5
|
|
S11
|
B:3TV304
|
3.5
|
19.5
|
0.5
|
|
C7
|
B:3TV304
|
3.6
|
27.9
|
0.5
|
|
C5
|
B:3TV304
|
3.7
|
24.6
|
0.5
|
|
CZ
|
B:PHE133
|
3.7
|
19.4
|
1.0
|
|
C5
|
B:3TV304
|
3.7
|
22.0
|
0.5
|
|
CE1
|
B:PHE133
|
4.0
|
16.9
|
1.0
|
|
CD1
|
B:LEU143
|
4.0
|
11.2
|
1.0
|
|
C13
|
B:3TV304
|
4.0
|
31.1
|
0.5
|
|
C7
|
B:3TV304
|
4.0
|
22.7
|
0.5
|
|
C13
|
B:3TV304
|
4.1
|
18.5
|
0.5
|
|
C6
|
B:3TV304
|
4.1
|
25.5
|
0.5
|
|
NE2
|
B:GLN94
|
4.3
|
14.3
|
0.5
|
|
CG2
|
B:VAL123
|
4.3
|
8.3
|
1.0
|
|
C6
|
B:3TV304
|
4.4
|
22.1
|
0.5
|
|
CG
|
B:LEU200
|
4.4
|
14.1
|
1.0
|
|
CB
|
B:VAL123
|
4.4
|
7.5
|
1.0
|
|
C12
|
B:3TV304
|
4.6
|
18.4
|
0.5
|
|
CD1
|
B:LEU200
|
4.6
|
16.1
|
1.0
|
|
C14
|
B:3TV304
|
4.7
|
31.6
|
0.5
|
|
F18
|
B:3TV304
|
4.8
|
31.2
|
0.5
|
|
CE2
|
B:PHE133
|
4.9
|
19.6
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:23.0
occ:0.50
|
F15
|
B:3TV304
|
0.0
|
23.0
|
0.5
|
|
F15
|
B:3TV304
|
0.8
|
26.0
|
0.5
|
|
C9
|
B:3TV304
|
1.3
|
27.5
|
0.5
|
|
C9
|
B:3TV304
|
1.3
|
21.8
|
0.5
|
|
C8
|
B:3TV304
|
2.0
|
28.2
|
0.5
|
|
C10
|
B:3TV304
|
2.3
|
22.4
|
0.5
|
|
C8
|
B:3TV304
|
2.4
|
22.2
|
0.5
|
|
C10
|
B:3TV304
|
2.4
|
27.1
|
0.5
|
|
S11
|
B:3TV304
|
2.5
|
33.0
|
0.5
|
|
F16
|
B:3TV304
|
2.7
|
20.0
|
0.5
|
|
C12
|
B:3TV304
|
2.7
|
30.2
|
0.5
|
|
S11
|
B:3TV304
|
3.0
|
19.5
|
0.5
|
|
F16
|
B:3TV304
|
3.0
|
26.8
|
0.5
|
|
CG1
|
B:VAL123
|
3.2
|
9.0
|
1.0
|
|
C7
|
B:3TV304
|
3.3
|
27.9
|
0.5
|
|
NE2
|
B:GLN94
|
3.5
|
14.3
|
0.5
|
|
C14
|
B:3TV304
|
3.5
|
18.0
|
0.5
|
|
C5
|
B:3TV304
|
3.6
|
24.6
|
0.5
|
|
CZ
|
B:PHE133
|
3.6
|
19.4
|
1.0
|
|
C5
|
B:3TV304
|
3.6
|
22.0
|
0.5
|
|
C7
|
B:3TV304
|
3.7
|
22.7
|
0.5
|
|
CD2
|
B:LEU200
|
3.8
|
14.1
|
1.0
|
|
C6
|
B:3TV304
|
3.9
|
25.5
|
0.5
|
|
CG2
|
B:VAL123
|
3.9
|
8.3
|
1.0
|
|
CE1
|
B:PHE133
|
4.0
|
16.9
|
1.0
|
|
CB
|
B:VAL123
|
4.0
|
7.5
|
1.0
|
|
C13
|
B:3TV304
|
4.1
|
18.5
|
0.5
|
|
C6
|
B:3TV304
|
4.1
|
22.1
|
0.5
|
|
C13
|
B:3TV304
|
4.2
|
31.1
|
0.5
|
|
C12
|
B:3TV304
|
4.3
|
18.4
|
0.5
|
|
F18
|
B:3TV304
|
4.3
|
31.2
|
0.5
|
|
CD
|
B:GLN94
|
4.6
|
14.1
|
0.5
|
|
CD1
|
B:LEU143
|
4.7
|
11.2
|
1.0
|
|
CE2
|
B:PHE133
|
4.8
|
19.6
|
1.0
|
|
F18
|
B:3TV304
|
4.8
|
22.3
|
0.5
|
|
NE2
|
B:GLN94
|
4.9
|
12.4
|
0.5
|
|
Fluorine binding site 7 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:26.8
occ:0.50
|
F16
|
B:3TV304
|
0.0
|
26.8
|
0.5
|
|
F16
|
B:3TV304
|
0.5
|
20.0
|
0.5
|
|
C10
|
B:3TV304
|
1.4
|
27.1
|
0.5
|
|
C10
|
B:3TV304
|
1.6
|
22.4
|
0.5
|
|
C5
|
B:3TV304
|
2.3
|
24.6
|
0.5
|
|
C9
|
B:3TV304
|
2.4
|
27.5
|
0.5
|
|
C5
|
B:3TV304
|
2.4
|
22.0
|
0.5
|
|
C9
|
B:3TV304
|
2.7
|
21.8
|
0.5
|
|
F15
|
B:3TV304
|
2.8
|
26.0
|
0.5
|
|
O4
|
B:3TV304
|
2.8
|
22.6
|
0.5
|
|
S1
|
B:3TV304
|
2.8
|
22.7
|
0.5
|
|
O4
|
B:3TV304
|
2.9
|
20.5
|
0.5
|
|
CD2
|
B:LEU200
|
2.9
|
14.1
|
1.0
|
|
S1
|
B:3TV304
|
2.9
|
24.4
|
0.5
|
|
O3
|
B:3TV304
|
2.9
|
22.9
|
0.5
|
|
F15
|
B:3TV304
|
3.0
|
23.0
|
0.5
|
|
O3
|
B:3TV304
|
3.2
|
19.7
|
0.5
|
|
CG2
|
B:VAL145
|
3.5
|
9.2
|
1.0
|
|
CG2
|
B:VAL123
|
3.6
|
8.3
|
1.0
|
|
C6
|
B:3TV304
|
3.6
|
25.5
|
0.5
|
|
C8
|
B:3TV304
|
3.7
|
28.2
|
0.5
|
|
C6
|
B:3TV304
|
3.8
|
22.1
|
0.5
|
|
CG1
|
B:VAL123
|
3.9
|
9.0
|
1.0
|
|
C8
|
B:3TV304
|
3.9
|
22.2
|
0.5
|
|
C7
|
B:3TV304
|
4.1
|
27.9
|
0.5
|
|
CG
|
B:LEU200
|
4.3
|
14.1
|
1.0
|
|
C7
|
B:3TV304
|
4.4
|
22.7
|
0.5
|
|
CB
|
B:VAL123
|
4.4
|
7.5
|
1.0
|
|
CA
|
B:LEU200
|
4.6
|
10.6
|
1.0
|
|
N2
|
B:3TV304
|
4.6
|
18.1
|
0.5
|
|
CG2
|
B:VAL209
|
4.6
|
8.7
|
1.0
|
|
N2
|
B:3TV304
|
4.6
|
20.3
|
0.5
|
|
CB
|
B:LEU200
|
4.6
|
11.9
|
1.0
|
|
CD1
|
B:LEU143
|
4.7
|
11.2
|
1.0
|
|
CB
|
B:VAL145
|
4.7
|
7.6
|
1.0
|
|
F17
|
B:3TV304
|
4.8
|
25.2
|
0.5
|
|
CG1
|
B:VAL145
|
4.8
|
8.9
|
1.0
|
|
F17
|
B:3TV304
|
4.8
|
22.9
|
0.5
|
|
CE1
|
B:HIS96
|
4.8
|
12.1
|
1.0
|
|
C12
|
B:3TV304
|
5.0
|
30.2
|
0.5
|
|
Fluorine binding site 8 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F304
b:20.0
occ:0.50
|
F16
|
B:3TV304
|
0.0
|
20.0
|
0.5
|
|
F16
|
B:3TV304
|
0.5
|
26.8
|
0.5
|
|
C10
|
B:3TV304
|
1.2
|
27.1
|
0.5
|
|
C10
|
B:3TV304
|
1.4
|
22.4
|
0.5
|
|
C9
|
B:3TV304
|
2.1
|
27.5
|
0.5
|
|
C5
|
B:3TV304
|
2.3
|
24.6
|
0.5
|
|
C9
|
B:3TV304
|
2.4
|
21.8
|
0.5
|
|
C5
|
B:3TV304
|
2.4
|
22.0
|
0.5
|
|
F15
|
B:3TV304
|
2.5
|
26.0
|
0.5
|
|
F15
|
B:3TV304
|
2.7
|
23.0
|
0.5
|
|
S1
|
B:3TV304
|
3.0
|
22.7
|
0.5
|
|
O3
|
B:3TV304
|
3.0
|
22.9
|
0.5
|
|
S1
|
B:3TV304
|
3.1
|
24.4
|
0.5
|
|
CD2
|
B:LEU200
|
3.1
|
14.1
|
1.0
|
|
O4
|
B:3TV304
|
3.1
|
22.6
|
0.5
|
|
O4
|
B:3TV304
|
3.2
|
20.5
|
0.5
|
|
CG2
|
B:VAL123
|
3.3
|
8.3
|
1.0
|
|
C8
|
B:3TV304
|
3.4
|
28.2
|
0.5
|
|
O3
|
B:3TV304
|
3.4
|
19.7
|
0.5
|
|
C6
|
B:3TV304
|
3.5
|
25.5
|
0.5
|
|
CG1
|
B:VAL123
|
3.5
|
9.0
|
1.0
|
|
CG2
|
B:VAL145
|
3.6
|
9.2
|
1.0
|
|
C8
|
B:3TV304
|
3.6
|
22.2
|
0.5
|
|
C6
|
B:3TV304
|
3.7
|
22.1
|
0.5
|
|
C7
|
B:3TV304
|
3.9
|
27.9
|
0.5
|
|
CB
|
B:VAL123
|
4.0
|
7.5
|
1.0
|
|
C7
|
B:3TV304
|
4.2
|
22.7
|
0.5
|
|
CG
|
B:LEU200
|
4.5
|
14.1
|
1.0
|
|
CE1
|
B:HIS96
|
4.7
|
12.1
|
1.0
|
|
F17
|
B:3TV304
|
4.7
|
25.2
|
0.5
|
|
N2
|
B:3TV304
|
4.7
|
18.1
|
0.5
|
|
CD1
|
B:LEU143
|
4.7
|
11.2
|
1.0
|
|
N2
|
B:3TV304
|
4.8
|
20.3
|
0.5
|
|
C12
|
B:3TV304
|
4.8
|
30.2
|
0.5
|
|
S11
|
B:3TV304
|
4.8
|
33.0
|
0.5
|
|
F17
|
B:3TV304
|
4.8
|
22.9
|
0.5
|
|
NE2
|
B:GLN94
|
4.8
|
14.3
|
0.5
|
|
CB
|
B:VAL145
|
4.9
|
7.6
|
1.0
|
|
CG1
|
B:VAL145
|
4.9
|
8.9
|
1.0
|
|
CB
|
B:LEU200
|
4.9
|
11.9
|
1.0
|
|
CG2
|
B:VAL209
|
4.9
|
8.7
|
1.0
|
|
CA
|
B:VAL123
|
5.0
|
7.0
|
1.0
|
|
CA
|
B:LEU200
|
5.0
|
10.6
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 9 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:34.5
occ:1.00
|
F18
|
A:3TV303
|
0.0
|
34.5
|
1.0
|
|
C7
|
A:3TV303
|
1.4
|
30.2
|
1.0
|
|
C6
|
A:3TV303
|
2.3
|
26.2
|
1.0
|
|
C8
|
A:3TV303
|
2.4
|
29.7
|
1.0
|
|
F17
|
A:3TV303
|
2.6
|
22.9
|
1.0
|
|
S11
|
A:3TV303
|
3.1
|
33.2
|
1.0
|
|
C12
|
A:3TV303
|
3.1
|
36.8
|
1.0
|
|
O
|
A:HOH686
|
3.3
|
34.9
|
1.0
|
|
CG2
|
A:VAL202
|
3.5
|
12.2
|
1.0
|
|
O
|
A:HOH648
|
3.6
|
35.4
|
1.0
|
|
C5
|
A:3TV303
|
3.6
|
23.9
|
1.0
|
|
O
|
A:HOH450
|
3.6
|
23.7
|
1.0
|
|
C9
|
A:3TV303
|
3.7
|
29.3
|
1.0
|
|
C13
|
A:3TV303
|
3.8
|
32.5
|
1.0
|
|
OE1
|
A:GLN94
|
3.8
|
10.7
|
0.5
|
|
NE2
|
A:GLN94
|
3.9
|
16.3
|
0.5
|
|
C10
|
A:3TV303
|
4.1
|
26.0
|
1.0
|
|
CE1
|
A:HIS96
|
4.4
|
8.8
|
1.0
|
|
ND1
|
A:HIS96
|
4.5
|
8.3
|
1.0
|
|
CB
|
A:VAL202
|
4.7
|
10.2
|
1.0
|
|
CD
|
A:GLN94
|
4.7
|
9.0
|
0.5
|
|
NE2
|
A:GLN94
|
4.7
|
9.7
|
0.5
|
|
CG1
|
A:VAL202
|
4.8
|
11.4
|
1.0
|
|
F15
|
A:3TV303
|
4.8
|
26.6
|
1.0
|
|
NE2
|
A:HIS96
|
5.0
|
7.1
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 5lln
Go back to
Fluorine Binding Sites List in 5lln
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 10 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:22.9
occ:1.00
|
F17
|
A:3TV303
|
0.0
|
22.9
|
1.0
|
|
C6
|
A:3TV303
|
1.4
|
26.2
|
1.0
|
|
C7
|
A:3TV303
|
2.3
|
30.2
|
1.0
|
|
C5
|
A:3TV303
|
2.4
|
23.9
|
1.0
|
|
F18
|
A:3TV303
|
2.6
|
34.5
|
1.0
|
|
N2
|
A:3TV303
|
2.7
|
16.5
|
1.0
|
|
O
|
A:HOH686
|
3.1
|
34.9
|
1.0
|
|
CG2
|
A:VAL202
|
3.1
|
12.2
|
1.0
|
|
S1
|
A:3TV303
|
3.2
|
23.1
|
1.0
|
|
CE1
|
A:HIS96
|
3.3
|
8.8
|
1.0
|
|
NE2
|
A:HIS96
|
3.3
|
7.1
|
1.0
|
|
ZN
|
A:ZN301
|
3.5
|
8.0
|
1.0
|
|
CG1
|
A:VAL202
|
3.6
|
11.4
|
1.0
|
|
C8
|
A:3TV303
|
3.6
|
29.7
|
1.0
|
|
C10
|
A:3TV303
|
3.7
|
26.0
|
1.0
|
|
CB
|
A:VAL202
|
3.9
|
10.2
|
1.0
|
|
O3
|
A:3TV303
|
4.1
|
15.9
|
1.0
|
|
ND1
|
A:HIS96
|
4.1
|
8.3
|
1.0
|
|
CD2
|
A:HIS96
|
4.1
|
6.7
|
1.0
|
|
C9
|
A:3TV303
|
4.1
|
29.3
|
1.0
|
|
O4
|
A:3TV303
|
4.3
|
21.8
|
1.0
|
|
CE1
|
A:HIS98
|
4.4
|
7.2
|
1.0
|
|
NE2
|
A:HIS98
|
4.4
|
6.3
|
1.0
|
|
CG
|
A:HIS96
|
4.5
|
7.1
|
1.0
|
|
N
|
A:VAL202
|
4.6
|
8.4
|
1.0
|
|
OG1
|
A:THR201
|
4.7
|
9.3
|
1.0
|
|
O
|
A:HOH543
|
4.7
|
12.2
|
1.0
|
|
F16
|
A:3TV303
|
4.8
|
25.2
|
1.0
|
|
OE1
|
A:GLN94
|
4.9
|
10.7
|
0.5
|
|
CA
|
A:VAL202
|
5.0
|
9.0
|
1.0
|
|
O
|
A:HOH450
|
5.0
|
23.7
|
1.0
|
|
Reference:
A.Smirnov,
E.Manakova,
S.Grazulis,
D.Matulis.
Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2,3,5,6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide To Be Published.
Page generated: Sun Dec 13 12:27:12 2020
|
