Iron in PDB 4r7w: Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
Enzymatic activity of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
All present enzymatic activity of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine:
3.5.4.1;
Protein crystallography data
The structure of Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine, PDB code: 4r7w
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)
|
49.78 /
1.90
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
102.167,
147.808,
185.336,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.8 /
24.2
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
(pdb code 4r7w). 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 Phosphonocytosine, PDB code: 4r7w:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 4r7w
Go back to
Iron Binding Sites List in 4r7w
Iron binding site 1 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
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 Phosphonocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe501
b:15.5
occ:0.93
|
O4
|
A:O7U502
|
2.1
|
7.6
|
1.0
|
NE2
|
A:HIS56
|
2.3
|
14.4
|
1.0
|
NE2
|
A:HIS58
|
2.4
|
18.7
|
1.0
|
OD2
|
A:ASP308
|
2.4
|
16.7
|
1.0
|
NE2
|
A:HIS209
|
2.4
|
9.0
|
1.0
|
CD2
|
A:HIS58
|
3.0
|
18.5
|
1.0
|
CD2
|
A:HIS56
|
3.2
|
10.6
|
1.0
|
CG
|
A:ASP308
|
3.2
|
22.3
|
1.0
|
CD2
|
A:HIS209
|
3.3
|
9.4
|
1.0
|
CE1
|
A:HIS209
|
3.3
|
14.9
|
1.0
|
CE1
|
A:HIS56
|
3.3
|
11.7
|
1.0
|
OD1
|
A:ASP308
|
3.4
|
23.2
|
1.0
|
P4
|
A:O7U502
|
3.4
|
10.9
|
1.0
|
CE1
|
A:HIS58
|
3.6
|
16.4
|
1.0
|
NE2
|
A:HIS241
|
3.6
|
12.6
|
1.0
|
C5
|
A:O7U502
|
3.7
|
8.8
|
1.0
|
N3
|
A:O7U502
|
4.0
|
8.9
|
1.0
|
CG
|
A:HIS58
|
4.3
|
11.7
|
1.0
|
C6
|
A:O7U502
|
4.3
|
8.2
|
1.0
|
CG
|
A:HIS56
|
4.4
|
11.1
|
1.0
|
ND1
|
A:HIS209
|
4.4
|
13.9
|
1.0
|
ND1
|
A:HIS56
|
4.4
|
9.2
|
1.0
|
CG
|
A:HIS209
|
4.4
|
11.4
|
1.0
|
CE1
|
A:HIS241
|
4.4
|
16.5
|
1.0
|
CD2
|
A:HIS241
|
4.5
|
13.4
|
1.0
|
ND1
|
A:HIS58
|
4.5
|
12.4
|
1.0
|
N4
|
A:O7U502
|
4.6
|
8.5
|
1.0
|
CB
|
A:ASP308
|
4.6
|
7.5
|
1.0
|
C2
|
A:O7U502
|
4.7
|
9.4
|
1.0
|
N1
|
A:O7U502
|
4.8
|
9.3
|
1.0
|
O
|
A:ASP308
|
4.9
|
8.6
|
1.0
|
CD2
|
A:HIS117
|
4.9
|
8.1
|
1.0
|
CA
|
A:ASP308
|
5.0
|
7.6
|
1.0
|
|
Iron binding site 2 out
of 6 in 4r7w
Go back to
Iron Binding Sites List in 4r7w
Iron binding site 2 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
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 Phosphonocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe501
b:18.7
occ:1.00
|
O4
|
B:O7U502
|
2.2
|
15.2
|
1.0
|
NE2
|
B:HIS56
|
2.3
|
13.6
|
1.0
|
NE2
|
B:HIS58
|
2.3
|
12.7
|
1.0
|
OD2
|
B:ASP308
|
2.4
|
16.1
|
1.0
|
NE2
|
B:HIS209
|
2.5
|
13.2
|
1.0
|
CD2
|
B:HIS58
|
3.1
|
11.5
|
1.0
|
CG
|
B:ASP308
|
3.2
|
19.5
|
1.0
|
CD2
|
B:HIS56
|
3.2
|
9.1
|
1.0
|
CD2
|
B:HIS209
|
3.3
|
11.0
|
1.0
|
P4
|
B:O7U502
|
3.3
|
13.8
|
1.0
|
CE1
|
B:HIS56
|
3.3
|
14.3
|
1.0
|
OD1
|
B:ASP308
|
3.3
|
21.0
|
1.0
|
CE1
|
B:HIS58
|
3.4
|
11.8
|
1.0
|
CE1
|
B:HIS209
|
3.5
|
10.8
|
1.0
|
NE2
|
B:HIS241
|
3.6
|
15.1
|
1.0
|
C5
|
B:O7U502
|
3.7
|
9.0
|
1.0
|
N3
|
B:O7U502
|
4.0
|
12.1
|
1.0
|
CG
|
B:HIS58
|
4.3
|
16.4
|
1.0
|
C6
|
B:O7U502
|
4.3
|
14.0
|
1.0
|
ND1
|
B:HIS56
|
4.4
|
11.4
|
1.0
|
CG
|
B:HIS56
|
4.4
|
12.5
|
1.0
|
CE1
|
B:HIS241
|
4.4
|
10.3
|
1.0
|
CG
|
B:HIS209
|
4.4
|
11.5
|
1.0
|
ND1
|
B:HIS58
|
4.5
|
12.6
|
1.0
|
N4
|
B:O7U502
|
4.5
|
12.4
|
1.0
|
CD2
|
B:HIS241
|
4.5
|
12.5
|
1.0
|
ND1
|
B:HIS209
|
4.5
|
10.7
|
1.0
|
CB
|
B:ASP308
|
4.6
|
14.6
|
1.0
|
C2
|
B:O7U502
|
4.6
|
10.5
|
1.0
|
N1
|
B:O7U502
|
4.8
|
10.7
|
1.0
|
CA
|
B:ASP308
|
5.0
|
11.2
|
1.0
|
|
Iron binding site 3 out
of 6 in 4r7w
Go back to
Iron Binding Sites List in 4r7w
Iron binding site 3 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
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 Phosphonocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe501
b:21.8
occ:1.00
|
O4
|
C:O7U502
|
2.2
|
14.4
|
1.0
|
NE2
|
C:HIS56
|
2.3
|
9.9
|
1.0
|
NE2
|
C:HIS58
|
2.3
|
11.4
|
1.0
|
NE2
|
C:HIS209
|
2.4
|
10.5
|
1.0
|
OD2
|
C:ASP308
|
2.5
|
11.5
|
1.0
|
CD2
|
C:HIS58
|
3.1
|
19.0
|
1.0
|
CG
|
C:ASP308
|
3.2
|
20.6
|
1.0
|
CD2
|
C:HIS56
|
3.2
|
10.1
|
1.0
|
OD1
|
C:ASP308
|
3.2
|
22.6
|
1.0
|
P4
|
C:O7U502
|
3.3
|
13.2
|
1.0
|
CE1
|
C:HIS56
|
3.3
|
9.7
|
1.0
|
CD2
|
C:HIS209
|
3.4
|
13.7
|
1.0
|
CE1
|
C:HIS209
|
3.4
|
12.3
|
1.0
|
CE1
|
C:HIS58
|
3.5
|
11.4
|
1.0
|
C5
|
C:O7U502
|
3.6
|
10.3
|
1.0
|
NE2
|
C:HIS241
|
3.7
|
14.7
|
1.0
|
N3
|
C:O7U502
|
4.0
|
13.0
|
1.0
|
C6
|
C:O7U502
|
4.3
|
16.1
|
1.0
|
CG
|
C:HIS58
|
4.3
|
13.5
|
1.0
|
CG
|
C:HIS56
|
4.4
|
14.7
|
1.0
|
ND1
|
C:HIS56
|
4.4
|
11.1
|
1.0
|
ND1
|
C:HIS209
|
4.5
|
13.2
|
1.0
|
ND1
|
C:HIS58
|
4.5
|
11.9
|
1.0
|
CG
|
C:HIS209
|
4.5
|
9.7
|
1.0
|
N4
|
C:O7U502
|
4.5
|
12.7
|
1.0
|
CE1
|
C:HIS241
|
4.6
|
11.0
|
1.0
|
CB
|
C:ASP308
|
4.6
|
20.4
|
1.0
|
CD2
|
C:HIS241
|
4.6
|
12.1
|
1.0
|
C2
|
C:O7U502
|
4.6
|
17.0
|
1.0
|
N1
|
C:O7U502
|
4.8
|
18.2
|
1.0
|
CD2
|
C:HIS117
|
5.0
|
15.2
|
1.0
|
CA
|
C:ASP308
|
5.0
|
12.7
|
1.0
|
|
Iron binding site 4 out
of 6 in 4r7w
Go back to
Iron Binding Sites List in 4r7w
Iron binding site 4 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
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 Phosphonocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:22.7
occ:1.00
|
O4
|
D:O7U502
|
2.2
|
11.9
|
1.0
|
NE2
|
D:HIS58
|
2.3
|
11.5
|
1.0
|
NE2
|
D:HIS56
|
2.3
|
16.6
|
1.0
|
OD2
|
D:ASP308
|
2.4
|
18.4
|
1.0
|
NE2
|
D:HIS209
|
2.4
|
10.4
|
1.0
|
CD2
|
D:HIS58
|
3.0
|
11.6
|
1.0
|
CG
|
D:ASP308
|
3.1
|
20.8
|
1.0
|
OD1
|
D:ASP308
|
3.1
|
26.9
|
1.0
|
CD2
|
D:HIS56
|
3.1
|
11.8
|
1.0
|
P4
|
D:O7U502
|
3.2
|
13.8
|
1.0
|
CD2
|
D:HIS209
|
3.3
|
15.0
|
1.0
|
CE1
|
D:HIS56
|
3.4
|
8.8
|
1.0
|
C5
|
D:O7U502
|
3.4
|
18.2
|
1.0
|
CE1
|
D:HIS58
|
3.4
|
11.1
|
1.0
|
CE1
|
D:HIS209
|
3.4
|
9.0
|
1.0
|
NE2
|
D:HIS241
|
3.6
|
10.5
|
1.0
|
N3
|
D:O7U502
|
4.0
|
15.5
|
1.0
|
C6
|
D:O7U502
|
4.1
|
15.0
|
1.0
|
CG
|
D:HIS58
|
4.3
|
10.5
|
1.0
|
CG
|
D:HIS56
|
4.3
|
12.5
|
1.0
|
CE1
|
D:HIS241
|
4.4
|
14.4
|
1.0
|
N4
|
D:O7U502
|
4.4
|
9.7
|
1.0
|
ND1
|
D:HIS56
|
4.4
|
14.8
|
1.0
|
ND1
|
D:HIS58
|
4.4
|
10.5
|
1.0
|
CG
|
D:HIS209
|
4.5
|
15.7
|
1.0
|
CB
|
D:ASP308
|
4.5
|
12.4
|
1.0
|
ND1
|
D:HIS209
|
4.5
|
13.7
|
1.0
|
CD2
|
D:HIS241
|
4.6
|
8.2
|
1.0
|
C2
|
D:O7U502
|
4.7
|
16.4
|
1.0
|
N1
|
D:O7U502
|
4.7
|
9.8
|
1.0
|
CA
|
D:ASP308
|
5.0
|
15.4
|
1.0
|
|
Iron binding site 5 out
of 6 in 4r7w
Go back to
Iron Binding Sites List in 4r7w
Iron binding site 5 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
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 Phosphonocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:18.9
occ:1.00
|
O4
|
E:O7U502
|
2.3
|
11.2
|
1.0
|
NE2
|
E:HIS56
|
2.3
|
8.2
|
1.0
|
NE2
|
E:HIS58
|
2.4
|
11.8
|
1.0
|
NE2
|
E:HIS209
|
2.5
|
11.5
|
1.0
|
OD2
|
E:ASP308
|
2.5
|
14.2
|
1.0
|
CD2
|
E:HIS58
|
3.1
|
11.4
|
1.0
|
CD2
|
E:HIS56
|
3.2
|
10.0
|
1.0
|
CG
|
E:ASP308
|
3.2
|
19.9
|
1.0
|
OD1
|
E:ASP308
|
3.2
|
20.0
|
1.0
|
CD2
|
E:HIS209
|
3.3
|
14.3
|
1.0
|
CE1
|
E:HIS56
|
3.3
|
14.2
|
1.0
|
P4
|
E:O7U502
|
3.3
|
13.1
|
1.0
|
CE1
|
E:HIS209
|
3.4
|
11.0
|
1.0
|
CE1
|
E:HIS58
|
3.5
|
10.3
|
1.0
|
C5
|
E:O7U502
|
3.6
|
18.2
|
1.0
|
NE2
|
E:HIS241
|
3.7
|
10.7
|
1.0
|
N3
|
E:O7U502
|
4.2
|
9.2
|
1.0
|
C6
|
E:O7U502
|
4.3
|
15.1
|
1.0
|
CG
|
E:HIS58
|
4.4
|
9.7
|
1.0
|
CG
|
E:HIS56
|
4.4
|
10.3
|
1.0
|
ND1
|
E:HIS56
|
4.4
|
10.4
|
1.0
|
CG
|
E:HIS209
|
4.5
|
16.1
|
1.0
|
ND1
|
E:HIS209
|
4.5
|
10.7
|
1.0
|
ND1
|
E:HIS58
|
4.5
|
10.4
|
1.0
|
N4
|
E:O7U502
|
4.5
|
12.1
|
1.0
|
CE1
|
E:HIS241
|
4.5
|
17.4
|
1.0
|
CD2
|
E:HIS241
|
4.6
|
10.3
|
1.0
|
CB
|
E:ASP308
|
4.6
|
8.3
|
1.0
|
C2
|
E:O7U502
|
4.8
|
12.6
|
1.0
|
N1
|
E:O7U502
|
4.9
|
14.0
|
1.0
|
CD2
|
E:HIS117
|
4.9
|
10.5
|
1.0
|
CA
|
E:ASP308
|
5.0
|
9.2
|
1.0
|
|
Iron binding site 6 out
of 6 in 4r7w
Go back to
Iron Binding Sites List in 4r7w
Iron binding site 6 out
of 6 in the Crystal Structure of 5-Methylcytosine Deaminase From Klebsiella Pneumoniae Liganded with Phosphonocytosine
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 Phosphonocytosine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe501
b:16.9
occ:0.79
|
O4
|
F:O7U502
|
2.2
|
12.4
|
1.0
|
NE2
|
F:HIS56
|
2.3
|
16.2
|
1.0
|
NE2
|
F:HIS58
|
2.4
|
21.9
|
1.0
|
NE2
|
F:HIS209
|
2.5
|
14.6
|
1.0
|
OD2
|
F:ASP308
|
2.6
|
26.1
|
1.0
|
CD2
|
F:HIS58
|
3.0
|
23.4
|
1.0
|
P4
|
F:O7U502
|
3.2
|
14.8
|
1.0
|
CD2
|
F:HIS56
|
3.2
|
21.9
|
1.0
|
CG
|
F:ASP308
|
3.3
|
26.7
|
1.0
|
C5
|
F:O7U502
|
3.3
|
16.6
|
1.0
|
OD1
|
F:ASP308
|
3.3
|
32.0
|
1.0
|
CD2
|
F:HIS209
|
3.3
|
12.9
|
1.0
|
CE1
|
F:HIS56
|
3.3
|
16.1
|
1.0
|
CE1
|
F:HIS209
|
3.5
|
12.9
|
1.0
|
CE1
|
F:HIS58
|
3.6
|
22.6
|
1.0
|
NE2
|
F:HIS241
|
3.7
|
16.7
|
1.0
|
C6
|
F:O7U502
|
4.0
|
18.9
|
1.0
|
N3
|
F:O7U502
|
4.1
|
14.8
|
1.0
|
CG
|
F:HIS58
|
4.3
|
13.4
|
1.0
|
CG
|
F:HIS56
|
4.4
|
12.2
|
1.0
|
N4
|
F:O7U502
|
4.4
|
14.4
|
1.0
|
ND1
|
F:HIS56
|
4.4
|
15.5
|
1.0
|
CG
|
F:HIS209
|
4.5
|
13.1
|
1.0
|
ND1
|
F:HIS58
|
4.5
|
14.8
|
1.0
|
CD2
|
F:HIS241
|
4.5
|
14.1
|
1.0
|
CE1
|
F:HIS241
|
4.5
|
15.5
|
1.0
|
ND1
|
F:HIS209
|
4.5
|
11.8
|
1.0
|
N1
|
F:O7U502
|
4.6
|
16.9
|
1.0
|
CB
|
F:ASP308
|
4.6
|
18.5
|
1.0
|
C2
|
F:O7U502
|
4.7
|
11.9
|
1.0
|
CD2
|
F:HIS117
|
5.0
|
13.2
|
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 Phosphonocytosine To Be Published.
Page generated: Mon Aug 5 09:09:59 2024
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