Fluorine in PDB 4r88: Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
Enzymatic activity of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
All present enzymatic activity of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine:
3.5.4.1;
Protein crystallography data
The structure of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine, PDB code: 4r88
was solved by
A.A.Fedorov,
E.V.Fedorov,
D.S.Hitchcock,
F.M.Raushel,
S.C.Almo,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.66 /
1.95
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
101.954,
162.419,
184.047,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
16.5 /
20.1
|
Other elements in 4r88:
The structure of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
(pdb code 4r88). 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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine, PDB code: 4r88:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 4r88
Go back to
Fluorine Binding Sites List in 4r88
Fluorine binding site 1 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:23.6
occ:1.00
|
F
|
A:1LD501
|
0.0
|
23.6
|
1.0
|
C5
|
A:1LD501
|
1.3
|
22.8
|
1.0
|
C6
|
A:1LD501
|
2.4
|
19.5
|
1.0
|
C4
|
A:1LD501
|
2.4
|
30.3
|
1.0
|
N4
|
A:1LD501
|
2.8
|
24.2
|
1.0
|
OE2
|
A:GLU273
|
3.0
|
30.3
|
1.0
|
OG
|
A:SER309
|
3.1
|
24.2
|
1.0
|
CE3
|
A:TRP314
|
3.5
|
20.4
|
1.0
|
CD2
|
A:TRP314
|
3.5
|
22.2
|
1.0
|
N3
|
A:1LD501
|
3.6
|
26.2
|
1.0
|
N1
|
A:1LD501
|
3.6
|
21.5
|
1.0
|
OD2
|
A:ASP308
|
3.6
|
35.9
|
1.0
|
CG
|
A:TRP314
|
3.7
|
25.1
|
1.0
|
CD2
|
A:HIS58
|
3.8
|
22.4
|
1.0
|
OD1
|
A:ASP308
|
3.8
|
38.9
|
1.0
|
CB
|
A:TRP314
|
3.8
|
15.2
|
1.0
|
CG
|
A:ASP308
|
3.9
|
34.5
|
1.0
|
NE2
|
A:HIS58
|
4.0
|
18.8
|
1.0
|
C2
|
A:1LD501
|
4.1
|
24.7
|
1.0
|
CD
|
A:GLU273
|
4.1
|
31.6
|
1.0
|
CZ3
|
A:TRP314
|
4.2
|
26.6
|
1.0
|
FE
|
A:FE2502
|
4.2
|
27.5
|
0.6
|
CE2
|
A:TRP314
|
4.2
|
23.1
|
1.0
|
OD1
|
A:ASP312
|
4.3
|
24.0
|
1.0
|
CD1
|
A:TRP314
|
4.4
|
27.2
|
1.0
|
CG
|
A:HIS58
|
4.5
|
22.0
|
1.0
|
CB
|
A:SER309
|
4.5
|
20.2
|
1.0
|
CE1
|
A:HIS58
|
4.7
|
18.0
|
1.0
|
NE1
|
A:TRP314
|
4.7
|
27.2
|
1.0
|
CH2
|
A:TRP314
|
4.8
|
23.0
|
1.0
|
OE1
|
A:GLU273
|
4.9
|
33.8
|
1.0
|
CZ2
|
A:TRP314
|
4.9
|
24.5
|
1.0
|
OD2
|
A:ASP312
|
4.9
|
27.1
|
1.0
|
O
|
A:ASP308
|
4.9
|
23.0
|
1.0
|
ND1
|
A:HIS58
|
5.0
|
20.0
|
1.0
|
CG
|
A:ASP312
|
5.0
|
23.9
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 4r88
Go back to
Fluorine Binding Sites List in 4r88
Fluorine binding site 2 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:30.4
occ:1.00
|
F
|
B:1LD501
|
0.0
|
30.4
|
1.0
|
C5
|
B:1LD501
|
1.3
|
26.9
|
1.0
|
C6
|
B:1LD501
|
2.4
|
23.1
|
1.0
|
C4
|
B:1LD501
|
2.4
|
29.0
|
1.0
|
N4
|
B:1LD501
|
2.8
|
26.0
|
1.0
|
OE2
|
B:GLU273
|
3.0
|
26.5
|
1.0
|
OG
|
B:SER309
|
3.2
|
21.7
|
1.0
|
CE3
|
B:TRP314
|
3.4
|
17.8
|
1.0
|
CD2
|
B:TRP314
|
3.4
|
14.6
|
1.0
|
CG
|
B:TRP314
|
3.6
|
18.6
|
1.0
|
N1
|
B:1LD501
|
3.6
|
17.1
|
1.0
|
N3
|
B:1LD501
|
3.6
|
25.1
|
1.0
|
OD2
|
B:ASP308
|
3.7
|
38.4
|
1.0
|
CB
|
B:TRP314
|
3.7
|
18.2
|
1.0
|
CD2
|
B:HIS58
|
3.8
|
17.9
|
1.0
|
OD1
|
B:ASP308
|
3.9
|
44.3
|
1.0
|
NE2
|
B:HIS58
|
4.0
|
22.9
|
1.0
|
CG
|
B:ASP308
|
4.0
|
34.5
|
1.0
|
C2
|
B:1LD501
|
4.0
|
16.8
|
1.0
|
CD
|
B:GLU273
|
4.1
|
31.9
|
1.0
|
CZ3
|
B:TRP314
|
4.2
|
21.2
|
1.0
|
FE
|
B:FE2502
|
4.2
|
34.3
|
0.6
|
CE2
|
B:TRP314
|
4.2
|
20.9
|
1.0
|
OD1
|
B:ASP312
|
4.3
|
23.9
|
1.0
|
CD1
|
B:TRP314
|
4.4
|
21.1
|
1.0
|
CG
|
B:HIS58
|
4.4
|
18.8
|
1.0
|
CB
|
B:SER309
|
4.6
|
20.7
|
1.0
|
CE1
|
B:HIS58
|
4.7
|
19.6
|
1.0
|
NE1
|
B:TRP314
|
4.7
|
26.7
|
1.0
|
CH2
|
B:TRP314
|
4.8
|
21.0
|
1.0
|
OD2
|
B:ASP312
|
4.8
|
23.3
|
1.0
|
CZ2
|
B:TRP314
|
4.9
|
21.8
|
1.0
|
OE1
|
B:GLU273
|
4.9
|
29.2
|
1.0
|
ND1
|
B:HIS58
|
4.9
|
19.7
|
1.0
|
CG
|
B:GLU273
|
4.9
|
27.5
|
1.0
|
O
|
B:ASP308
|
5.0
|
21.9
|
1.0
|
CG
|
B:ASP312
|
5.0
|
24.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 4r88
Go back to
Fluorine Binding Sites List in 4r88
Fluorine binding site 3 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:29.3
occ:1.00
|
F
|
C:1LD501
|
0.0
|
29.3
|
1.0
|
C5
|
C:1LD501
|
1.3
|
25.2
|
1.0
|
C4
|
C:1LD501
|
2.4
|
28.1
|
1.0
|
C6
|
C:1LD501
|
2.4
|
21.3
|
1.0
|
N4
|
C:1LD501
|
2.8
|
24.0
|
1.0
|
OE2
|
C:GLU273
|
3.1
|
28.3
|
1.0
|
OG
|
C:SER309
|
3.1
|
28.7
|
1.0
|
CD2
|
C:TRP314
|
3.4
|
21.9
|
1.0
|
CE3
|
C:TRP314
|
3.4
|
20.4
|
1.0
|
CG
|
C:TRP314
|
3.5
|
22.8
|
1.0
|
N3
|
C:1LD501
|
3.6
|
24.9
|
1.0
|
N1
|
C:1LD501
|
3.6
|
26.9
|
1.0
|
CB
|
C:TRP314
|
3.7
|
20.0
|
1.0
|
OD1
|
C:ASP308
|
3.8
|
36.9
|
1.0
|
CD2
|
C:HIS58
|
3.8
|
19.1
|
1.0
|
OD2
|
C:ASP308
|
3.8
|
41.8
|
1.0
|
NE2
|
C:HIS58
|
3.9
|
22.1
|
1.0
|
CG
|
C:ASP308
|
4.0
|
32.8
|
1.0
|
C2
|
C:1LD501
|
4.0
|
23.4
|
1.0
|
CE2
|
C:TRP314
|
4.1
|
24.6
|
1.0
|
CZ3
|
C:TRP314
|
4.2
|
22.5
|
1.0
|
CD
|
C:GLU273
|
4.2
|
33.3
|
1.0
|
FE
|
C:FE2502
|
4.2
|
31.8
|
0.6
|
OD1
|
C:ASP312
|
4.3
|
29.4
|
1.0
|
CD1
|
C:TRP314
|
4.3
|
20.4
|
1.0
|
CG
|
C:HIS58
|
4.4
|
13.5
|
1.0
|
CB
|
C:SER309
|
4.6
|
24.6
|
1.0
|
CE1
|
C:HIS58
|
4.6
|
26.4
|
1.0
|
NE1
|
C:TRP314
|
4.6
|
25.1
|
1.0
|
CH2
|
C:TRP314
|
4.8
|
26.4
|
1.0
|
CZ2
|
C:TRP314
|
4.8
|
22.5
|
1.0
|
ND1
|
C:HIS58
|
4.9
|
25.4
|
1.0
|
O
|
C:ASP308
|
4.9
|
24.9
|
1.0
|
OD2
|
C:ASP312
|
5.0
|
20.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 4r88
Go back to
Fluorine Binding Sites List in 4r88
Fluorine binding site 4 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F501
b:28.0
occ:1.00
|
F
|
D:1LD501
|
0.0
|
28.0
|
1.0
|
C5
|
D:1LD501
|
1.3
|
26.8
|
1.0
|
C6
|
D:1LD501
|
2.4
|
20.1
|
1.0
|
C4
|
D:1LD501
|
2.4
|
26.2
|
1.0
|
N4
|
D:1LD501
|
2.8
|
29.0
|
1.0
|
OE2
|
D:GLU273
|
3.0
|
30.1
|
1.0
|
OG
|
D:SER309
|
3.1
|
30.1
|
1.0
|
CD2
|
D:TRP314
|
3.4
|
19.3
|
1.0
|
CE3
|
D:TRP314
|
3.5
|
23.1
|
1.0
|
CG
|
D:TRP314
|
3.5
|
25.8
|
1.0
|
N3
|
D:1LD501
|
3.6
|
18.3
|
1.0
|
N1
|
D:1LD501
|
3.6
|
20.8
|
1.0
|
CB
|
D:TRP314
|
3.7
|
20.8
|
1.0
|
OD2
|
D:ASP308
|
3.8
|
41.0
|
1.0
|
CD2
|
D:HIS58
|
4.0
|
24.2
|
1.0
|
C2
|
D:1LD501
|
4.1
|
22.9
|
1.0
|
NE2
|
D:HIS58
|
4.1
|
23.0
|
1.0
|
CG
|
D:ASP308
|
4.1
|
41.1
|
1.0
|
CD
|
D:GLU273
|
4.2
|
31.6
|
1.0
|
OD1
|
D:ASP308
|
4.2
|
51.2
|
1.0
|
CE2
|
D:TRP314
|
4.2
|
19.9
|
1.0
|
FE
|
D:FE2502
|
4.2
|
35.3
|
0.7
|
CZ3
|
D:TRP314
|
4.3
|
24.2
|
1.0
|
OD1
|
D:ASP312
|
4.3
|
23.4
|
1.0
|
CD1
|
D:TRP314
|
4.3
|
21.3
|
1.0
|
CB
|
D:SER309
|
4.5
|
19.9
|
1.0
|
CG
|
D:HIS58
|
4.5
|
22.9
|
1.0
|
CE1
|
D:HIS58
|
4.6
|
20.8
|
1.0
|
NE1
|
D:TRP314
|
4.6
|
21.5
|
1.0
|
ND1
|
D:HIS58
|
4.8
|
16.9
|
1.0
|
CZ2
|
D:TRP314
|
4.9
|
21.8
|
1.0
|
OD2
|
D:ASP312
|
4.9
|
26.8
|
1.0
|
CH2
|
D:TRP314
|
4.9
|
18.1
|
1.0
|
OE1
|
D:GLU273
|
4.9
|
29.1
|
1.0
|
CG
|
D:GLU273
|
5.0
|
22.2
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 4r88
Go back to
Fluorine Binding Sites List in 4r88
Fluorine binding site 5 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F501
b:31.0
occ:1.00
|
F
|
E:1LD501
|
0.0
|
31.0
|
1.0
|
C5
|
E:1LD501
|
1.3
|
29.0
|
1.0
|
C6
|
E:1LD501
|
2.4
|
22.1
|
1.0
|
C4
|
E:1LD501
|
2.4
|
31.8
|
1.0
|
N4
|
E:1LD501
|
2.8
|
20.1
|
1.0
|
OE2
|
E:GLU273
|
3.0
|
39.2
|
1.0
|
OG
|
E:SER309
|
3.1
|
24.9
|
1.0
|
CD2
|
E:TRP314
|
3.4
|
18.9
|
1.0
|
CE3
|
E:TRP314
|
3.4
|
17.9
|
1.0
|
CG
|
E:TRP314
|
3.6
|
25.1
|
1.0
|
N1
|
E:1LD501
|
3.6
|
20.9
|
1.0
|
N3
|
E:1LD501
|
3.6
|
27.8
|
1.0
|
OD1
|
E:ASP308
|
3.7
|
34.3
|
1.0
|
CB
|
E:TRP314
|
3.7
|
20.1
|
1.0
|
CD2
|
E:HIS58
|
3.8
|
20.2
|
1.0
|
OD2
|
E:ASP308
|
3.9
|
38.6
|
1.0
|
NE2
|
E:HIS58
|
4.0
|
23.6
|
1.0
|
C2
|
E:1LD501
|
4.0
|
23.8
|
1.0
|
CG
|
E:ASP308
|
4.0
|
33.4
|
1.0
|
FE
|
E:FE2502
|
4.1
|
27.4
|
0.6
|
CD
|
E:GLU273
|
4.1
|
35.1
|
1.0
|
CZ3
|
E:TRP314
|
4.2
|
18.2
|
1.0
|
CE2
|
E:TRP314
|
4.2
|
25.5
|
1.0
|
OD1
|
E:ASP312
|
4.2
|
31.2
|
1.0
|
CD1
|
E:TRP314
|
4.3
|
27.9
|
1.0
|
CG
|
E:HIS58
|
4.4
|
20.6
|
1.0
|
CB
|
E:SER309
|
4.5
|
26.3
|
1.0
|
CE1
|
E:HIS58
|
4.6
|
25.4
|
1.0
|
NE1
|
E:TRP314
|
4.7
|
26.7
|
1.0
|
CH2
|
E:TRP314
|
4.8
|
19.2
|
1.0
|
CZ2
|
E:TRP314
|
4.8
|
21.7
|
1.0
|
ND1
|
E:HIS58
|
4.8
|
22.5
|
1.0
|
OE1
|
E:GLU273
|
4.8
|
33.1
|
1.0
|
O
|
E:ASP308
|
4.9
|
24.6
|
1.0
|
OD2
|
E:ASP312
|
4.9
|
33.5
|
1.0
|
CG
|
E:ASP312
|
5.0
|
33.4
|
1.0
|
CG
|
E:GLU273
|
5.0
|
24.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 4r88
Go back to
Fluorine Binding Sites List in 4r88
Fluorine binding site 6 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine
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 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F502
b:29.0
occ:1.00
|
F
|
F:1LD502
|
0.0
|
29.0
|
1.0
|
C5
|
F:1LD502
|
1.3
|
28.6
|
1.0
|
C6
|
F:1LD502
|
2.4
|
23.0
|
1.0
|
C4
|
F:1LD502
|
2.4
|
33.2
|
1.0
|
N4
|
F:1LD502
|
2.8
|
35.1
|
1.0
|
OG
|
F:SER309
|
3.0
|
31.6
|
1.0
|
OE2
|
F:GLU273
|
3.1
|
26.6
|
1.0
|
CE3
|
F:TRP314
|
3.4
|
19.1
|
1.0
|
CD2
|
F:TRP314
|
3.4
|
21.2
|
1.0
|
CG
|
F:TRP314
|
3.5
|
21.6
|
1.0
|
N3
|
F:1LD502
|
3.6
|
30.2
|
1.0
|
N1
|
F:1LD502
|
3.6
|
23.2
|
1.0
|
CB
|
F:TRP314
|
3.7
|
18.4
|
1.0
|
CD2
|
F:HIS58
|
3.8
|
25.9
|
1.0
|
OD1
|
F:ASP308
|
3.8
|
47.0
|
1.0
|
OD2
|
F:ASP308
|
3.8
|
50.1
|
1.0
|
NE2
|
F:HIS58
|
3.9
|
28.4
|
1.0
|
C2
|
F:1LD502
|
4.0
|
27.4
|
1.0
|
CG
|
F:ASP308
|
4.1
|
44.9
|
1.0
|
CZ3
|
F:TRP314
|
4.1
|
23.6
|
1.0
|
CE2
|
F:TRP314
|
4.1
|
24.4
|
1.0
|
FE
|
F:FE2503
|
4.2
|
31.3
|
0.6
|
CD
|
F:GLU273
|
4.2
|
30.7
|
1.0
|
CD1
|
F:TRP314
|
4.3
|
21.2
|
1.0
|
OD1
|
F:ASP312
|
4.4
|
24.6
|
1.0
|
CB
|
F:SER309
|
4.5
|
22.2
|
1.0
|
CG
|
F:HIS58
|
4.5
|
27.6
|
1.0
|
CE1
|
F:HIS58
|
4.6
|
27.6
|
1.0
|
NE1
|
F:TRP314
|
4.6
|
24.2
|
1.0
|
CH2
|
F:TRP314
|
4.8
|
24.2
|
1.0
|
CZ2
|
F:TRP314
|
4.8
|
20.1
|
1.0
|
OD2
|
F:ASP312
|
4.9
|
28.4
|
1.0
|
ND1
|
F:HIS58
|
4.9
|
27.6
|
1.0
|
OE1
|
F:GLU273
|
5.0
|
30.1
|
1.0
|
|
Reference:
A.A.Fedorov,
E.V.Fedorov,
D.S.Hitchcock,
F.M.Raushel,
S.C.Almo.
Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine To Be Published.
Page generated: Thu Aug 1 05:32:24 2024
|