Fluorine in PDB 8p6u: Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Enzymatic activity of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
All present enzymatic activity of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes:
4.2.1.1;
4.2.1.69;
Protein crystallography data
The structure of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes, PDB code: 8p6u
was solved by
L.B.T.Pham,
A.Costantino,
L.Barbieri,
V.Calderone,
E.Luchinat,
L.Banci,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.90 /
1.30
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
41.85,
41.28,
71.72,
90,
104.1,
90
|
R / Rfree (%)
|
14.4 /
17.5
|
Other elements in 8p6u:
The structure of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
(pdb code 8p6u). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the
Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes, PDB code: 8p6u:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
Fluorine binding site 1 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 1 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F5
b:13.8
occ:0.26
|
F
|
A:FTR5
|
0.0
|
13.8
|
0.3
|
CZ3
|
A:FTR5
|
1.3
|
13.2
|
1.0
|
CE3
|
A:FTR5
|
2.4
|
11.9
|
1.0
|
CH2
|
A:FTR5
|
2.4
|
13.5
|
1.0
|
CE2
|
A:TYR7
|
2.8
|
8.6
|
1.0
|
CZ
|
A:TYR7
|
2.9
|
7.6
|
1.0
|
OH
|
A:TYR7
|
3.0
|
8.0
|
1.0
|
CZ2
|
A:FTR16
|
3.5
|
7.1
|
1.0
|
CD2
|
A:TYR7
|
3.6
|
9.1
|
1.0
|
CD2
|
A:FTR5
|
3.6
|
12.2
|
1.0
|
CZ2
|
A:FTR5
|
3.6
|
13.9
|
1.0
|
CE1
|
A:TYR7
|
3.8
|
8.0
|
1.0
|
ND1
|
A:HIS64
|
3.9
|
13.9
|
1.0
|
CH2
|
A:FTR16
|
3.9
|
7.1
|
1.0
|
O
|
A:GLY6
|
4.0
|
11.7
|
1.0
|
CE2
|
A:FTR5
|
4.1
|
12.9
|
1.0
|
CG2
|
A:THR200
|
4.1
|
8.1
|
1.0
|
CG
|
A:HIS64
|
4.2
|
12.5
|
1.0
|
CB
|
A:HIS64
|
4.2
|
10.5
|
1.0
|
C
|
A:GLY6
|
4.3
|
11.3
|
1.0
|
CA
|
A:GLY6
|
4.3
|
11.0
|
1.0
|
CB
|
A:THR200
|
4.4
|
7.2
|
1.0
|
CG
|
A:TYR7
|
4.4
|
9.1
|
1.0
|
CE2
|
A:FTR16
|
4.4
|
7.0
|
1.0
|
O
|
A:HOH557
|
4.4
|
10.9
|
1.0
|
CD
|
A:PRO201
|
4.4
|
6.3
|
1.0
|
CD1
|
A:TYR7
|
4.4
|
9.1
|
1.0
|
CE1
|
A:HIS64
|
4.7
|
12.3
|
1.0
|
O
|
A:HOH549
|
4.7
|
13.1
|
1.0
|
N
|
A:GLY6
|
4.8
|
11.6
|
1.0
|
O
|
A:HOH430
|
4.9
|
6.1
|
1.0
|
NE1
|
A:FTR16
|
4.9
|
8.1
|
1.0
|
CG
|
A:FTR5
|
4.9
|
12.8
|
1.0
|
CA
|
A:THR200
|
5.0
|
6.0
|
1.0
|
|
Fluorine binding site 2 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 2 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F16
b:6.2
occ:0.12
|
F
|
A:FTR16
|
0.0
|
6.2
|
0.1
|
CZ3
|
A:FTR16
|
1.4
|
6.3
|
1.0
|
CH2
|
A:FTR16
|
2.3
|
7.1
|
1.0
|
O
|
A:THR199
|
2.4
|
5.3
|
1.0
|
CE3
|
A:FTR16
|
2.4
|
6.6
|
1.0
|
CD
|
A:ARG246
|
2.7
|
5.5
|
1.0
|
CG
|
A:ARG246
|
3.1
|
5.4
|
1.0
|
NE
|
A:ARG246
|
3.2
|
5.3
|
1.0
|
CB
|
A:ARG246
|
3.4
|
4.9
|
1.0
|
C
|
A:THR199
|
3.4
|
4.4
|
1.0
|
CD2
|
A:LEU203
|
3.5
|
6.0
|
1.0
|
CZ2
|
A:FTR16
|
3.6
|
7.1
|
1.0
|
CD2
|
A:FTR16
|
3.6
|
7.2
|
1.0
|
CZ
|
A:ARG246
|
3.9
|
5.7
|
1.0
|
O
|
A:HOH430
|
3.9
|
6.1
|
1.0
|
CA
|
A:THR200
|
4.0
|
6.0
|
1.0
|
CE2
|
A:FTR16
|
4.1
|
7.0
|
1.0
|
N
|
A:THR200
|
4.1
|
5.2
|
1.0
|
NH1
|
A:ARG246
|
4.3
|
6.3
|
1.0
|
CA
|
A:THR199
|
4.3
|
4.9
|
1.0
|
CD
|
A:PRO201
|
4.5
|
6.3
|
1.0
|
CA
|
A:ARG246
|
4.6
|
5.0
|
1.0
|
CG
|
A:LEU203
|
4.7
|
6.1
|
1.0
|
C
|
A:THR200
|
4.7
|
5.6
|
1.0
|
NH2
|
A:ARG246
|
4.7
|
7.2
|
1.0
|
CD1
|
A:LEU203
|
4.8
|
7.8
|
1.0
|
O
|
A:HOH532
|
4.8
|
10.3
|
1.0
|
CB
|
A:THR199
|
4.8
|
4.9
|
1.0
|
N
|
A:PRO201
|
4.9
|
6.1
|
1.0
|
CG
|
A:FTR16
|
5.0
|
8.6
|
1.0
|
CG
|
A:PRO13
|
5.0
|
10.2
|
1.0
|
|
Fluorine binding site 3 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 3 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F97
b:7.4
occ:0.24
|
F
|
A:FTR97
|
0.0
|
7.4
|
0.2
|
CZ3
|
A:FTR97
|
1.3
|
6.9
|
1.0
|
O
|
A:HOH417
|
2.3
|
8.2
|
1.0
|
CH2
|
A:FTR97
|
2.3
|
6.8
|
1.0
|
CE3
|
A:FTR97
|
2.4
|
5.6
|
1.0
|
O
|
A:PHE95
|
2.9
|
5.3
|
1.0
|
CB
|
A:PHE95
|
3.3
|
5.1
|
1.0
|
C
|
A:PHE95
|
3.4
|
4.3
|
1.0
|
CE2
|
A:PHE66
|
3.5
|
8.5
|
1.0
|
CZ2
|
A:FTR97
|
3.6
|
6.3
|
1.0
|
CD2
|
A:FTR97
|
3.6
|
5.7
|
1.0
|
CA
|
A:PHE95
|
3.7
|
4.7
|
1.0
|
CD2
|
A:PHE66
|
3.7
|
8.7
|
1.0
|
CB
|
A:ALA65
|
3.7
|
9.8
|
1.0
|
N
|
A:PHE95
|
3.7
|
4.9
|
1.0
|
ND2
|
A:ASN244
|
4.0
|
9.2
|
1.0
|
N
|
A:PHE66
|
4.0
|
8.0
|
1.0
|
CE2
|
A:FTR97
|
4.1
|
5.3
|
1.0
|
CZ
|
A:PHE66
|
4.2
|
8.3
|
1.0
|
N
|
A:HIS96
|
4.2
|
4.0
|
1.0
|
CA
|
A:ALA65
|
4.2
|
8.9
|
1.0
|
CG
|
A:PHE95
|
4.4
|
5.1
|
1.0
|
CD1
|
A:PHE95
|
4.4
|
5.2
|
1.0
|
CG
|
A:PHE66
|
4.5
|
9.0
|
1.0
|
C
|
A:ALA65
|
4.7
|
8.2
|
1.0
|
CA
|
A:HIS96
|
4.7
|
4.1
|
1.0
|
O
|
A:PHE66
|
4.8
|
9.3
|
1.0
|
CD2
|
A:PHE226
|
4.8
|
9.2
|
1.0
|
CE1
|
A:PHE66
|
4.9
|
8.8
|
1.0
|
CE2
|
A:PHE226
|
4.9
|
10.3
|
1.0
|
CG
|
A:FTR97
|
5.0
|
5.0
|
1.0
|
C
|
A:HIS94
|
5.0
|
4.8
|
1.0
|
|
Fluorine binding site 4 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 4 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F123
b:7.0
occ:0.47
|
F
|
A:FTR123
|
0.0
|
7.0
|
0.5
|
CZ3
|
A:FTR123
|
1.4
|
6.6
|
1.0
|
CH2
|
A:FTR123
|
2.3
|
6.5
|
1.0
|
CE3
|
A:FTR123
|
2.4
|
5.4
|
1.0
|
C
|
A:GLY129
|
2.9
|
5.6
|
1.0
|
CA
|
A:THR125
|
3.1
|
7.7
|
1.0
|
N
|
A:GLY129
|
3.1
|
6.6
|
1.0
|
O
|
A:GLY129
|
3.1
|
6.3
|
1.0
|
O
|
A:THR125
|
3.1
|
8.5
|
1.0
|
CA
|
A:GLY129
|
3.2
|
6.2
|
1.0
|
O
|
A:HOH509
|
3.4
|
8.5
|
1.0
|
C
|
A:THR125
|
3.4
|
6.9
|
1.0
|
N
|
A:ASP130
|
3.5
|
5.7
|
1.0
|
CZ2
|
A:FTR123
|
3.6
|
5.9
|
1.0
|
O
|
A:HOH444
|
3.6
|
9.3
|
1.0
|
CD2
|
A:FTR123
|
3.7
|
4.8
|
1.0
|
CB
|
A:THR125
|
3.7
|
8.8
|
1.0
|
O
|
A:ASN124
|
3.8
|
5.3
|
1.0
|
CG2
|
A:THR125
|
4.0
|
7.9
|
1.0
|
CA
|
A:ASP130
|
4.1
|
5.7
|
1.0
|
CE2
|
A:FTR123
|
4.1
|
5.7
|
1.0
|
N
|
A:THR125
|
4.1
|
6.3
|
1.0
|
C
|
A:TYR128
|
4.1
|
6.9
|
1.0
|
C
|
A:ASN124
|
4.3
|
4.9
|
1.0
|
N
|
A:TYR128
|
4.5
|
5.7
|
1.0
|
N
|
A:LYS127
|
4.7
|
6.7
|
1.0
|
C
|
A:ASP130
|
4.8
|
6.2
|
1.0
|
O
|
A:TYR128
|
4.9
|
7.9
|
1.0
|
CA
|
A:TYR128
|
4.9
|
5.8
|
1.0
|
O
|
A:ASP130
|
5.0
|
6.4
|
1.0
|
|
Fluorine binding site 5 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 5 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F192
b:9.0
occ:0.44
|
F
|
A:FTR192
|
0.0
|
9.0
|
0.4
|
CZ3
|
A:FTR192
|
1.3
|
7.1
|
1.0
|
CE3
|
A:FTR192
|
2.4
|
6.7
|
1.0
|
CH2
|
A:FTR192
|
2.4
|
7.0
|
1.0
|
CA
|
A:LYS213
|
3.3
|
6.0
|
1.0
|
O
|
A:HOH504
|
3.3
|
10.4
|
1.0
|
O
|
A:LEU212
|
3.3
|
5.9
|
1.0
|
CE2
|
A:PHE147
|
3.4
|
5.5
|
1.0
|
CD2
|
A:FTR192
|
3.6
|
5.7
|
1.0
|
CZ2
|
A:FTR192
|
3.6
|
6.9
|
1.0
|
CG2
|
A:VAL109
|
3.7
|
7.2
|
1.0
|
C
|
A:LEU212
|
3.8
|
5.5
|
1.0
|
N
|
A:LYS213
|
3.9
|
5.6
|
1.0
|
CB
|
A:LYS213
|
4.0
|
9.2
|
1.0
|
O
|
A:LYS213
|
4.0
|
6.5
|
1.0
|
CD2
|
A:PHE147
|
4.1
|
5.0
|
1.0
|
CE2
|
A:FTR192
|
4.1
|
7.0
|
1.0
|
C
|
A:LYS213
|
4.1
|
5.9
|
1.0
|
CG1
|
A:VAL211
|
4.2
|
5.1
|
1.0
|
CZ
|
A:PHE147
|
4.4
|
5.1
|
1.0
|
CG
|
A:LYS213
|
4.4
|
11.6
|
1.0
|
O
|
A:VAL211
|
4.5
|
5.9
|
1.0
|
CD1
|
A:ILE33
|
4.6
|
7.1
|
1.0
|
CG1
|
A:VAL109
|
4.7
|
7.7
|
1.0
|
CB
|
A:VAL109
|
4.8
|
6.7
|
1.0
|
C
|
A:VAL211
|
4.9
|
4.8
|
1.0
|
CG
|
A:FTR192
|
4.9
|
5.5
|
1.0
|
|
Fluorine binding site 6 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 6 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F209
b:5.4
occ:0.35
|
F
|
A:FTR209
|
0.0
|
5.4
|
0.3
|
CZ3
|
A:FTR209
|
1.4
|
3.9
|
1.0
|
CE3
|
A:FTR209
|
2.3
|
3.5
|
1.0
|
CH2
|
A:FTR209
|
2.4
|
4.6
|
1.0
|
CD2
|
A:HIS119
|
2.9
|
4.7
|
1.0
|
NE2
|
A:HIS119
|
3.1
|
5.3
|
1.0
|
CA
|
A:GLY145
|
3.1
|
3.8
|
1.0
|
N
|
A:GLY145
|
3.4
|
3.8
|
1.0
|
CG1
|
A:VAL143
|
3.4
|
5.6
|
1.0
|
CD2
|
A:FTR209
|
3.6
|
3.5
|
1.0
|
CZ2
|
A:FTR209
|
3.7
|
4.7
|
1.0
|
CG
|
A:HIS119
|
3.7
|
4.2
|
1.0
|
OE2
|
A:GLU117
|
3.8
|
5.5
|
1.0
|
C
|
A:LEU144
|
3.9
|
3.8
|
1.0
|
CE1
|
A:HIS119
|
4.0
|
5.2
|
1.0
|
CE1
|
A:HIS107
|
4.1
|
4.0
|
1.0
|
CE2
|
A:FTR209
|
4.1
|
3.9
|
1.0
|
O
|
A:LEU144
|
4.2
|
5.2
|
1.0
|
O
|
A:VAL143
|
4.2
|
4.5
|
1.0
|
CB
|
A:VAL143
|
4.2
|
4.6
|
1.0
|
ND1
|
A:HIS119
|
4.3
|
4.4
|
1.0
|
C
|
A:VAL143
|
4.3
|
3.6
|
1.0
|
ND1
|
A:HIS107
|
4.4
|
4.0
|
1.0
|
CB
|
A:HIS119
|
4.5
|
4.9
|
1.0
|
C
|
A:GLY145
|
4.6
|
4.4
|
1.0
|
CG2
|
A:VAL211
|
4.6
|
5.5
|
1.0
|
CA
|
A:HIS119
|
4.7
|
4.6
|
1.0
|
O
|
A:LEU118
|
4.7
|
5.6
|
1.0
|
N
|
A:LEU144
|
4.7
|
3.6
|
1.0
|
CA
|
A:LEU144
|
4.8
|
3.7
|
1.0
|
O
|
A:ILE210
|
4.8
|
4.5
|
1.0
|
CG
|
A:FTR209
|
4.9
|
3.7
|
1.0
|
CA
|
A:VAL143
|
4.9
|
3.5
|
1.0
|
CD
|
A:GLU117
|
5.0
|
4.0
|
1.0
|
|
Fluorine binding site 7 out
of 7 in 8p6u
Go back to
Fluorine Binding Sites List in 8p6u
Fluorine binding site 7 out
of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F245
b:8.1
occ:0.36
|
F
|
A:FTR245
|
0.0
|
8.1
|
0.4
|
CZ3
|
A:FTR245
|
1.3
|
7.6
|
1.0
|
CH2
|
A:FTR245
|
2.4
|
7.4
|
1.0
|
CE3
|
A:FTR245
|
2.4
|
6.7
|
1.0
|
O
|
A:HOH574
|
3.0
|
13.5
|
1.0
|
O
|
A:HOH704
|
3.1
|
21.0
|
1.0
|
CB
|
A:PRO247
|
3.2
|
9.1
|
1.0
|
CA
|
A:PRO247
|
3.3
|
6.8
|
1.0
|
O
|
A:HOH601
|
3.4
|
6.9
|
1.0
|
O
|
A:HOH481
|
3.5
|
6.9
|
1.0
|
CG
|
A:PRO247
|
3.6
|
11.5
|
1.0
|
CZ2
|
A:FTR245
|
3.6
|
6.9
|
1.0
|
CD2
|
A:FTR245
|
3.6
|
4.7
|
1.0
|
CE
|
A:LYS113
|
3.7
|
11.3
|
1.0
|
N
|
A:PRO247
|
3.9
|
5.5
|
1.0
|
CE2
|
A:FTR245
|
4.1
|
5.4
|
1.0
|
CD
|
A:PRO247
|
4.3
|
7.3
|
1.0
|
O
|
A:HOH484
|
4.4
|
5.9
|
1.0
|
NZ
|
A:LYS113
|
4.4
|
14.6
|
1.0
|
C
|
A:ARG246
|
4.5
|
4.3
|
1.0
|
C
|
A:PRO247
|
4.6
|
6.2
|
1.0
|
O
|
A:ARG246
|
4.7
|
6.3
|
1.0
|
N
|
A:ALA248
|
4.8
|
6.8
|
1.0
|
CD
|
A:LYS113
|
4.9
|
8.8
|
1.0
|
CG
|
A:FTR245
|
5.0
|
4.7
|
1.0
|
|
Reference:
A.Costantino,
L.B.T.Pham,
L.Barbieri,
V.Calderone,
G.Ben-Nissan,
M.Sharon,
L.Banci,
E.Luchinat.
Controlling the Incorporation of Fluorinated Amino Acids in Human Cells and Its Structural Impact. Protein Sci. V. 33 E4910 2024.
ISSN: ESSN 1469-896X
PubMed: 38358125
DOI: 10.1002/PRO.4910
Page generated: Fri Aug 2 21:48:56 2024
|