Iron 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:
Iron Binding Sites:
The binding sites of Iron 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 Iron atom.
In total 6 binding sites of Iron where determined in the
Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with 5-Fluorocytosine, PDB code: 4r88:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 4r88
Go back to
Iron Binding Sites List in 4r88
Iron 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 Iron with other atoms in the Fe 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:Fe502
b:27.5
occ:0.56
|
NE2
|
A:HIS56
|
2.3
|
18.7
|
1.0
|
NE2
|
A:HIS58
|
2.4
|
18.8
|
1.0
|
NE2
|
A:HIS209
|
2.5
|
14.3
|
1.0
|
OD2
|
A:ASP308
|
2.6
|
35.9
|
1.0
|
NE2
|
A:HIS241
|
3.0
|
22.6
|
1.0
|
CD2
|
A:HIS209
|
3.2
|
16.1
|
1.0
|
CD2
|
A:HIS58
|
3.2
|
22.4
|
1.0
|
CE1
|
A:HIS56
|
3.2
|
22.3
|
1.0
|
CD2
|
A:HIS56
|
3.3
|
20.4
|
1.0
|
CG
|
A:ASP308
|
3.4
|
34.5
|
1.0
|
OD1
|
A:ASP308
|
3.5
|
38.9
|
1.0
|
CE1
|
A:HIS209
|
3.5
|
18.0
|
1.0
|
CE1
|
A:HIS58
|
3.5
|
18.0
|
1.0
|
C4
|
A:1LD501
|
3.6
|
30.3
|
1.0
|
CE1
|
A:HIS241
|
3.8
|
28.0
|
1.0
|
N4
|
A:1LD501
|
3.8
|
24.2
|
1.0
|
C5
|
A:1LD501
|
3.8
|
22.8
|
1.0
|
N3
|
A:1LD501
|
4.0
|
26.2
|
1.0
|
CD2
|
A:HIS241
|
4.0
|
19.5
|
1.0
|
F
|
A:1LD501
|
4.2
|
23.6
|
1.0
|
ND1
|
A:HIS56
|
4.3
|
18.4
|
1.0
|
CG
|
A:HIS209
|
4.3
|
15.7
|
1.0
|
C6
|
A:1LD501
|
4.4
|
19.5
|
1.0
|
CG
|
A:HIS56
|
4.4
|
19.9
|
1.0
|
CG
|
A:HIS58
|
4.5
|
22.0
|
1.0
|
ND1
|
A:HIS209
|
4.5
|
16.1
|
1.0
|
C2
|
A:1LD501
|
4.5
|
24.7
|
1.0
|
ND1
|
A:HIS58
|
4.6
|
20.0
|
1.0
|
N1
|
A:1LD501
|
4.7
|
21.5
|
1.0
|
CB
|
A:ASP308
|
4.7
|
17.3
|
1.0
|
OE2
|
A:GLU212
|
4.9
|
20.3
|
1.0
|
ND1
|
A:HIS241
|
5.0
|
22.8
|
1.0
|
|
Iron binding site 2 out
of 6 in 4r88
Go back to
Iron Binding Sites List in 4r88
Iron 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 Iron with other atoms in the Fe 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:Fe502
b:34.3
occ:0.58
|
NE2
|
B:HIS56
|
2.3
|
23.9
|
1.0
|
NE2
|
B:HIS58
|
2.4
|
22.9
|
1.0
|
NE2
|
B:HIS209
|
2.5
|
14.8
|
1.0
|
OD2
|
B:ASP308
|
2.6
|
38.4
|
1.0
|
NE2
|
B:HIS241
|
3.0
|
23.4
|
1.0
|
CE1
|
B:HIS56
|
3.2
|
21.0
|
1.0
|
CD2
|
B:HIS58
|
3.2
|
17.9
|
1.0
|
CD2
|
B:HIS209
|
3.2
|
13.1
|
1.0
|
CD2
|
B:HIS56
|
3.3
|
18.1
|
1.0
|
CG
|
B:ASP308
|
3.3
|
34.5
|
1.0
|
OD1
|
B:ASP308
|
3.3
|
44.3
|
1.0
|
CE1
|
B:HIS58
|
3.5
|
19.6
|
1.0
|
CE1
|
B:HIS209
|
3.5
|
15.2
|
1.0
|
C4
|
B:1LD501
|
3.7
|
29.0
|
1.0
|
CE1
|
B:HIS241
|
3.8
|
25.4
|
1.0
|
C5
|
B:1LD501
|
3.8
|
26.9
|
1.0
|
N4
|
B:1LD501
|
3.9
|
26.0
|
1.0
|
N3
|
B:1LD501
|
4.0
|
25.1
|
1.0
|
CD2
|
B:HIS241
|
4.1
|
22.2
|
1.0
|
F
|
B:1LD501
|
4.2
|
30.4
|
1.0
|
ND1
|
B:HIS56
|
4.3
|
18.9
|
1.0
|
C6
|
B:1LD501
|
4.3
|
23.1
|
1.0
|
CG
|
B:HIS56
|
4.4
|
21.4
|
1.0
|
CG
|
B:HIS209
|
4.4
|
11.9
|
1.0
|
CG
|
B:HIS58
|
4.4
|
18.8
|
1.0
|
C2
|
B:1LD501
|
4.5
|
16.8
|
1.0
|
ND1
|
B:HIS209
|
4.5
|
15.7
|
1.0
|
ND1
|
B:HIS58
|
4.5
|
19.7
|
1.0
|
N1
|
B:1LD501
|
4.6
|
17.1
|
1.0
|
CB
|
B:ASP308
|
4.7
|
21.3
|
1.0
|
OE2
|
B:GLU212
|
4.9
|
20.4
|
1.0
|
|
Iron binding site 3 out
of 6 in 4r88
Go back to
Iron Binding Sites List in 4r88
Iron 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 Iron with other atoms in the Fe 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:Fe502
b:31.8
occ:0.62
|
NE2
|
C:HIS56
|
2.3
|
23.5
|
1.0
|
NE2
|
C:HIS58
|
2.4
|
22.1
|
1.0
|
NE2
|
C:HIS209
|
2.5
|
23.0
|
1.0
|
OD2
|
C:ASP308
|
2.6
|
41.8
|
1.0
|
NE2
|
C:HIS241
|
3.1
|
25.4
|
1.0
|
CD2
|
C:HIS209
|
3.2
|
19.4
|
1.0
|
CE1
|
C:HIS56
|
3.2
|
18.2
|
1.0
|
CD2
|
C:HIS58
|
3.3
|
19.1
|
1.0
|
CD2
|
C:HIS56
|
3.3
|
23.0
|
1.0
|
CG
|
C:ASP308
|
3.4
|
32.8
|
1.0
|
CE1
|
C:HIS209
|
3.5
|
24.7
|
1.0
|
CE1
|
C:HIS58
|
3.5
|
26.4
|
1.0
|
OD1
|
C:ASP308
|
3.5
|
36.9
|
1.0
|
C4
|
C:1LD501
|
3.7
|
28.1
|
1.0
|
C5
|
C:1LD501
|
3.9
|
25.2
|
1.0
|
CE1
|
C:HIS241
|
3.9
|
27.9
|
1.0
|
N4
|
C:1LD501
|
3.9
|
24.0
|
1.0
|
N3
|
C:1LD501
|
4.0
|
24.9
|
1.0
|
CD2
|
C:HIS241
|
4.1
|
20.0
|
1.0
|
F
|
C:1LD501
|
4.2
|
29.3
|
1.0
|
C6
|
C:1LD501
|
4.3
|
21.3
|
1.0
|
CG
|
C:HIS209
|
4.4
|
21.9
|
1.0
|
ND1
|
C:HIS56
|
4.4
|
26.1
|
1.0
|
CG
|
C:HIS56
|
4.4
|
25.3
|
1.0
|
C2
|
C:1LD501
|
4.4
|
23.4
|
1.0
|
ND1
|
C:HIS209
|
4.4
|
19.8
|
1.0
|
CG
|
C:HIS58
|
4.5
|
13.5
|
1.0
|
ND1
|
C:HIS58
|
4.6
|
25.4
|
1.0
|
N1
|
C:1LD501
|
4.6
|
26.9
|
1.0
|
CB
|
C:ASP308
|
4.7
|
24.0
|
1.0
|
OE2
|
C:GLU212
|
4.9
|
23.9
|
1.0
|
|
Iron binding site 4 out
of 6 in 4r88
Go back to
Iron Binding Sites List in 4r88
Iron 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 Iron with other atoms in the Fe 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:Fe502
b:35.3
occ:0.69
|
NE2
|
D:HIS56
|
2.4
|
23.5
|
1.0
|
NE2
|
D:HIS58
|
2.4
|
23.0
|
1.0
|
NE2
|
D:HIS209
|
2.5
|
19.2
|
1.0
|
OD2
|
D:ASP308
|
2.5
|
41.0
|
1.0
|
NE2
|
D:HIS241
|
3.0
|
19.7
|
1.0
|
CD2
|
D:HIS209
|
3.2
|
17.0
|
1.0
|
CG
|
D:ASP308
|
3.3
|
41.1
|
1.0
|
CE1
|
D:HIS56
|
3.3
|
23.6
|
1.0
|
OD1
|
D:ASP308
|
3.3
|
51.2
|
1.0
|
CD2
|
D:HIS58
|
3.3
|
24.2
|
1.0
|
CD2
|
D:HIS56
|
3.4
|
20.1
|
1.0
|
CE1
|
D:HIS58
|
3.4
|
20.8
|
1.0
|
CE1
|
D:HIS209
|
3.5
|
18.9
|
1.0
|
C4
|
D:1LD501
|
3.6
|
26.2
|
1.0
|
CE1
|
D:HIS241
|
3.8
|
21.2
|
1.0
|
N4
|
D:1LD501
|
3.8
|
29.0
|
1.0
|
C5
|
D:1LD501
|
3.9
|
26.8
|
1.0
|
N3
|
D:1LD501
|
4.0
|
18.3
|
1.0
|
CD2
|
D:HIS241
|
4.0
|
23.2
|
1.0
|
F
|
D:1LD501
|
4.2
|
28.0
|
1.0
|
CG
|
D:HIS209
|
4.3
|
17.5
|
1.0
|
C6
|
D:1LD501
|
4.4
|
20.1
|
1.0
|
ND1
|
D:HIS56
|
4.4
|
22.1
|
1.0
|
C2
|
D:1LD501
|
4.4
|
22.9
|
1.0
|
ND1
|
D:HIS209
|
4.5
|
20.2
|
1.0
|
CG
|
D:HIS56
|
4.5
|
19.3
|
1.0
|
CG
|
D:HIS58
|
4.5
|
22.9
|
1.0
|
ND1
|
D:HIS58
|
4.5
|
16.9
|
1.0
|
N1
|
D:1LD501
|
4.6
|
20.8
|
1.0
|
CB
|
D:ASP308
|
4.7
|
28.3
|
1.0
|
OE2
|
D:GLU212
|
4.8
|
21.3
|
1.0
|
ND1
|
D:HIS241
|
5.0
|
21.9
|
1.0
|
|
Iron binding site 5 out
of 6 in 4r88
Go back to
Iron Binding Sites List in 4r88
Iron 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 Iron with other atoms in the Fe 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:Fe502
b:27.4
occ:0.55
|
NE2
|
E:HIS56
|
2.4
|
22.5
|
1.0
|
NE2
|
E:HIS58
|
2.4
|
23.6
|
1.0
|
OD2
|
E:ASP308
|
2.5
|
38.6
|
1.0
|
NE2
|
E:HIS209
|
2.5
|
18.6
|
1.0
|
NE2
|
E:HIS241
|
3.0
|
26.9
|
1.0
|
CD2
|
E:HIS209
|
3.2
|
20.0
|
1.0
|
CD2
|
E:HIS58
|
3.2
|
20.2
|
1.0
|
CG
|
E:ASP308
|
3.3
|
33.4
|
1.0
|
CE1
|
E:HIS56
|
3.3
|
20.1
|
1.0
|
CD2
|
E:HIS56
|
3.3
|
20.3
|
1.0
|
OD1
|
E:ASP308
|
3.4
|
34.3
|
1.0
|
CE1
|
E:HIS58
|
3.5
|
25.4
|
1.0
|
CE1
|
E:HIS209
|
3.6
|
18.8
|
1.0
|
C4
|
E:1LD501
|
3.6
|
31.8
|
1.0
|
C5
|
E:1LD501
|
3.8
|
29.0
|
1.0
|
CE1
|
E:HIS241
|
3.8
|
23.3
|
1.0
|
N4
|
E:1LD501
|
3.8
|
20.1
|
1.0
|
N3
|
E:1LD501
|
4.0
|
27.8
|
1.0
|
CD2
|
E:HIS241
|
4.0
|
24.6
|
1.0
|
F
|
E:1LD501
|
4.1
|
31.0
|
1.0
|
C6
|
E:1LD501
|
4.3
|
22.1
|
1.0
|
CG
|
E:HIS209
|
4.4
|
20.2
|
1.0
|
CG
|
E:HIS58
|
4.4
|
20.6
|
1.0
|
ND1
|
E:HIS56
|
4.5
|
20.7
|
1.0
|
C2
|
E:1LD501
|
4.5
|
23.8
|
1.0
|
CG
|
E:HIS56
|
4.5
|
23.6
|
1.0
|
ND1
|
E:HIS209
|
4.5
|
18.0
|
1.0
|
ND1
|
E:HIS58
|
4.5
|
22.5
|
1.0
|
N1
|
E:1LD501
|
4.6
|
20.9
|
1.0
|
CB
|
E:ASP308
|
4.7
|
19.0
|
1.0
|
OE2
|
E:GLU212
|
4.9
|
20.8
|
1.0
|
ND1
|
E:HIS241
|
5.0
|
22.8
|
1.0
|
|
Iron binding site 6 out
of 6 in 4r88
Go back to
Iron Binding Sites List in 4r88
Iron 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 Iron with other atoms in the Fe 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:Fe503
b:31.3
occ:0.60
|
NE2
|
F:HIS56
|
2.4
|
22.1
|
1.0
|
NE2
|
F:HIS209
|
2.5
|
15.0
|
1.0
|
NE2
|
F:HIS58
|
2.5
|
28.4
|
1.0
|
OD2
|
F:ASP308
|
2.6
|
50.1
|
1.0
|
NE2
|
F:HIS241
|
3.0
|
26.4
|
1.0
|
CD2
|
F:HIS209
|
3.2
|
23.6
|
1.0
|
OD1
|
F:ASP308
|
3.2
|
47.0
|
1.0
|
CG
|
F:ASP308
|
3.2
|
44.9
|
1.0
|
CD2
|
F:HIS56
|
3.3
|
18.5
|
1.0
|
CE1
|
F:HIS56
|
3.3
|
24.8
|
1.0
|
CD2
|
F:HIS58
|
3.4
|
25.9
|
1.0
|
CE1
|
F:HIS209
|
3.5
|
21.8
|
1.0
|
C4
|
F:1LD502
|
3.6
|
33.2
|
1.0
|
CE1
|
F:HIS58
|
3.6
|
27.6
|
1.0
|
CE1
|
F:HIS241
|
3.7
|
28.4
|
1.0
|
N4
|
F:1LD502
|
3.8
|
35.1
|
1.0
|
C5
|
F:1LD502
|
3.8
|
28.6
|
1.0
|
N3
|
F:1LD502
|
3.9
|
30.2
|
1.0
|
CD2
|
F:HIS241
|
4.1
|
30.7
|
1.0
|
F
|
F:1LD502
|
4.2
|
29.0
|
1.0
|
CG
|
F:HIS209
|
4.3
|
19.9
|
1.0
|
C6
|
F:1LD502
|
4.4
|
23.0
|
1.0
|
ND1
|
F:HIS56
|
4.4
|
22.1
|
1.0
|
C2
|
F:1LD502
|
4.4
|
27.4
|
1.0
|
CG
|
F:HIS56
|
4.4
|
20.1
|
1.0
|
ND1
|
F:HIS209
|
4.5
|
21.9
|
1.0
|
CG
|
F:HIS58
|
4.6
|
27.6
|
1.0
|
N1
|
F:1LD502
|
4.6
|
23.2
|
1.0
|
CB
|
F:ASP308
|
4.6
|
34.7
|
1.0
|
ND1
|
F:HIS58
|
4.7
|
27.6
|
1.0
|
OE2
|
F:GLU212
|
4.9
|
27.7
|
1.0
|
ND1
|
F:HIS241
|
5.0
|
27.7
|
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: Mon Aug 5 09:09:59 2024
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