Iron in PDB 6xi9: X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Enzymatic activity of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
All present enzymatic activity of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine:
2.5.1.120;
Protein crystallography data
The structure of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine, PDB code: 6xi9
was solved by
T.L.Grove,
J.B.Bonanno,
S.C.Almo,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
19.96 /
2.14
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
72.512,
75.079,
83.269,
90.00,
107.13,
90.00
|
R / Rfree (%)
|
15.1 /
19.8
|
Other elements in 6xi9:
The structure of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
(pdb code 6xi9). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the
X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine, PDB code: 6xi9:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Iron binding site 1 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 1 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:22.4
occ:1.00
|
FE1
|
A:SF4401
|
0.0
|
22.4
|
1.0
|
O
|
A:MET402
|
2.1
|
20.2
|
1.0
|
S2
|
A:SF4401
|
2.2
|
24.3
|
1.0
|
S4
|
A:SF4401
|
2.2
|
22.0
|
1.0
|
S3
|
A:SF4401
|
2.2
|
25.1
|
1.0
|
N
|
A:MET402
|
2.3
|
21.9
|
1.0
|
SD
|
A:MET402
|
2.7
|
25.4
|
1.0
|
C
|
A:MET402
|
2.9
|
22.7
|
1.0
|
FE3
|
A:SF4401
|
3.0
|
23.1
|
1.0
|
FE2
|
A:SF4401
|
3.0
|
23.4
|
1.0
|
FE4
|
A:SF4401
|
3.0
|
23.4
|
1.0
|
CA
|
A:MET402
|
3.1
|
22.1
|
1.0
|
CG
|
A:MET402
|
3.7
|
26.3
|
1.0
|
CB
|
A:MET402
|
3.8
|
24.0
|
1.0
|
CE
|
A:MET402
|
3.8
|
23.8
|
1.0
|
S1
|
A:SF4401
|
3.9
|
28.4
|
1.0
|
NZ
|
A:LYS207
|
4.0
|
22.4
|
1.0
|
OXT
|
A:MET402
|
4.1
|
23.2
|
1.0
|
O
|
A:GLY126
|
4.5
|
21.7
|
1.0
|
SG
|
A:CYS80
|
4.9
|
24.6
|
1.0
|
CG1
|
A:VAL159
|
5.0
|
17.6
|
1.0
|
SG
|
A:CYS84
|
5.0
|
21.9
|
1.0
|
CD
|
A:LYS207
|
5.0
|
23.3
|
1.0
|
SG
|
A:CYS87
|
5.0
|
22.2
|
1.0
|
|
Iron binding site 2 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 2 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:23.4
occ:1.00
|
FE2
|
A:SF4401
|
0.0
|
23.4
|
1.0
|
S3
|
A:SF4401
|
2.1
|
25.1
|
1.0
|
S1
|
A:SF4401
|
2.1
|
28.4
|
1.0
|
S4
|
A:SF4401
|
2.2
|
22.0
|
1.0
|
SG
|
A:CYS80
|
2.2
|
24.6
|
1.0
|
FE4
|
A:SF4401
|
2.9
|
23.4
|
1.0
|
FE3
|
A:SF4401
|
2.9
|
23.1
|
1.0
|
FE1
|
A:SF4401
|
3.0
|
22.4
|
1.0
|
CB
|
A:CYS80
|
3.1
|
24.2
|
1.0
|
S2
|
A:SF4401
|
3.7
|
24.3
|
1.0
|
N
|
A:MET402
|
4.1
|
21.9
|
1.0
|
CB
|
A:TYR82
|
4.1
|
24.9
|
1.0
|
CA
|
A:GLY127
|
4.5
|
22.2
|
1.0
|
CA
|
A:CYS80
|
4.5
|
25.4
|
1.0
|
CD2
|
A:TYR82
|
4.7
|
26.5
|
1.0
|
N
|
A:TYR82
|
4.7
|
26.2
|
1.0
|
N
|
A:VAL128
|
4.7
|
24.2
|
1.0
|
CA
|
A:TYR82
|
4.8
|
26.0
|
1.0
|
O
|
A:MET402
|
4.8
|
20.2
|
1.0
|
O
|
A:TYR82
|
4.8
|
24.3
|
1.0
|
CB
|
A:TYR89
|
4.8
|
29.9
|
1.0
|
SG
|
A:CYS87
|
4.9
|
22.2
|
1.0
|
CG
|
A:TYR82
|
4.9
|
26.6
|
1.0
|
C
|
A:TYR82
|
4.9
|
26.3
|
1.0
|
SG
|
A:CYS84
|
5.0
|
21.9
|
1.0
|
|
Iron binding site 3 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 3 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:23.1
occ:1.00
|
FE3
|
A:SF4401
|
0.0
|
23.1
|
1.0
|
S4
|
A:SF4401
|
2.1
|
22.0
|
1.0
|
S2
|
A:SF4401
|
2.1
|
24.3
|
1.0
|
S1
|
A:SF4401
|
2.2
|
28.4
|
1.0
|
SG
|
A:CYS87
|
2.2
|
22.2
|
1.0
|
FE4
|
A:SF4401
|
2.8
|
23.4
|
1.0
|
FE2
|
A:SF4401
|
2.9
|
23.4
|
1.0
|
FE1
|
A:SF4401
|
3.0
|
22.4
|
1.0
|
CB
|
A:CYS87
|
3.0
|
22.9
|
1.0
|
S3
|
A:SF4401
|
3.7
|
25.1
|
1.0
|
CB
|
A:TYR89
|
4.0
|
29.9
|
1.0
|
SD
|
A:MET402
|
4.1
|
25.4
|
1.0
|
CA
|
A:CYS87
|
4.5
|
24.3
|
1.0
|
CB
|
A:CYS84
|
4.5
|
23.6
|
1.0
|
CE
|
A:MET402
|
4.6
|
23.8
|
1.0
|
N
|
A:TYR89
|
4.8
|
29.6
|
1.0
|
CA
|
A:TYR89
|
4.8
|
29.6
|
1.0
|
CG
|
A:TYR89
|
4.8
|
31.1
|
1.0
|
SG
|
A:CYS84
|
4.8
|
21.9
|
1.0
|
C
|
A:TYR89
|
4.8
|
29.8
|
1.0
|
O
|
A:MET402
|
4.9
|
20.2
|
1.0
|
CD2
|
A:TYR89
|
4.9
|
32.7
|
1.0
|
N
|
A:SER90
|
4.9
|
29.9
|
1.0
|
N
|
A:MET402
|
5.0
|
21.9
|
1.0
|
SG
|
A:CYS80
|
5.0
|
24.6
|
1.0
|
|
Iron binding site 4 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 4 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe401
b:23.4
occ:1.00
|
FE4
|
A:SF4401
|
0.0
|
23.4
|
1.0
|
S3
|
A:SF4401
|
2.1
|
25.1
|
1.0
|
S1
|
A:SF4401
|
2.1
|
28.4
|
1.0
|
S2
|
A:SF4401
|
2.2
|
24.3
|
1.0
|
SG
|
A:CYS84
|
2.3
|
21.9
|
1.0
|
FE3
|
A:SF4401
|
2.8
|
23.1
|
1.0
|
FE2
|
A:SF4401
|
2.9
|
23.4
|
1.0
|
CB
|
A:CYS84
|
2.9
|
23.6
|
1.0
|
FE1
|
A:SF4401
|
3.0
|
22.4
|
1.0
|
NZ
|
A:LYS207
|
3.5
|
22.4
|
1.0
|
S4
|
A:SF4401
|
3.7
|
22.0
|
1.0
|
CD
|
A:LYS207
|
4.0
|
23.3
|
1.0
|
O
|
A:MET402
|
4.0
|
20.2
|
1.0
|
N
|
A:CYS84
|
4.1
|
29.3
|
1.0
|
CA
|
A:CYS84
|
4.1
|
25.4
|
1.0
|
CE
|
A:LYS207
|
4.3
|
23.1
|
1.0
|
CB
|
A:CYS87
|
4.4
|
22.9
|
1.0
|
CB
|
A:TYR82
|
4.4
|
24.9
|
1.0
|
SG
|
A:CYS87
|
4.7
|
22.2
|
1.0
|
O
|
A:HOH557
|
4.8
|
27.0
|
1.0
|
SG
|
A:CYS80
|
4.8
|
24.6
|
1.0
|
CZ
|
A:PHE86
|
4.9
|
20.5
|
1.0
|
CE1
|
A:PHE86
|
5.0
|
20.3
|
1.0
|
|
Iron binding site 5 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 5 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe401
b:21.2
occ:1.00
|
FE1
|
B:SF4401
|
0.0
|
21.2
|
1.0
|
S4
|
B:SF4401
|
2.1
|
22.3
|
1.0
|
S2
|
B:SF4401
|
2.2
|
23.4
|
1.0
|
S3
|
B:SF4401
|
2.2
|
22.7
|
1.0
|
SG
|
B:CYS87
|
2.3
|
22.2
|
1.0
|
FE3
|
B:SF4401
|
2.8
|
20.5
|
1.0
|
FE4
|
B:SF4401
|
2.8
|
22.9
|
1.0
|
FE2
|
B:SF4401
|
2.9
|
18.6
|
1.0
|
CB
|
B:CYS87
|
3.0
|
23.1
|
1.0
|
S1
|
B:SF4401
|
3.6
|
24.3
|
1.0
|
SD
|
B:MET402
|
4.2
|
27.6
|
1.0
|
CB
|
B:TYR89
|
4.2
|
23.4
|
1.0
|
CA
|
B:CYS87
|
4.5
|
23.7
|
1.0
|
CB
|
B:CYS84
|
4.5
|
21.4
|
1.0
|
CE
|
B:MET402
|
4.6
|
31.0
|
1.0
|
SG
|
B:CYS84
|
4.7
|
19.9
|
1.0
|
N
|
B:MET402
|
4.7
|
23.2
|
1.0
|
C
|
B:TYR89
|
4.8
|
23.2
|
1.0
|
N
|
B:TYR89
|
4.8
|
24.7
|
1.0
|
CA
|
B:TYR89
|
4.8
|
22.9
|
1.0
|
N
|
B:SER90
|
4.8
|
21.6
|
1.0
|
CG
|
B:TYR89
|
4.9
|
24.6
|
1.0
|
CD2
|
B:TYR89
|
4.9
|
24.9
|
1.0
|
SG
|
B:CYS80
|
4.9
|
22.4
|
1.0
|
OXT
|
B:MET402
|
4.9
|
20.6
|
1.0
|
|
Iron binding site 6 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 6 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe401
b:18.6
occ:1.00
|
FE2
|
B:SF4401
|
0.0
|
18.6
|
1.0
|
N
|
B:MET402
|
2.1
|
23.2
|
1.0
|
S3
|
B:SF4401
|
2.1
|
22.7
|
1.0
|
OXT
|
B:MET402
|
2.2
|
20.6
|
1.0
|
S1
|
B:SF4401
|
2.2
|
24.3
|
1.0
|
S4
|
B:SF4401
|
2.3
|
22.3
|
1.0
|
SD
|
B:MET402
|
2.6
|
27.6
|
1.0
|
FE1
|
B:SF4401
|
2.9
|
21.2
|
1.0
|
FE4
|
B:SF4401
|
3.0
|
22.9
|
1.0
|
C
|
B:MET402
|
3.0
|
23.4
|
1.0
|
FE3
|
B:SF4401
|
3.0
|
20.5
|
1.0
|
CA
|
B:MET402
|
3.1
|
22.4
|
1.0
|
CG
|
B:MET402
|
3.7
|
27.6
|
1.0
|
CB
|
B:MET402
|
3.8
|
26.1
|
1.0
|
CE
|
B:MET402
|
3.8
|
31.0
|
1.0
|
S2
|
B:SF4401
|
3.9
|
23.4
|
1.0
|
NZ
|
B:LYS207
|
4.1
|
20.2
|
1.0
|
O
|
B:MET402
|
4.2
|
22.3
|
1.0
|
O
|
B:GLY126
|
4.6
|
19.6
|
1.0
|
SG
|
B:CYS87
|
4.9
|
22.2
|
1.0
|
CG1
|
B:VAL159
|
4.9
|
19.8
|
1.0
|
SG
|
B:CYS84
|
4.9
|
19.9
|
1.0
|
SG
|
B:CYS80
|
5.0
|
22.4
|
1.0
|
|
Iron binding site 7 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 7 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe401
b:20.5
occ:1.00
|
FE3
|
B:SF4401
|
0.0
|
20.5
|
1.0
|
S1
|
B:SF4401
|
2.1
|
24.3
|
1.0
|
S2
|
B:SF4401
|
2.1
|
23.4
|
1.0
|
S4
|
B:SF4401
|
2.2
|
22.3
|
1.0
|
SG
|
B:CYS80
|
2.3
|
22.4
|
1.0
|
FE1
|
B:SF4401
|
2.8
|
21.2
|
1.0
|
FE4
|
B:SF4401
|
2.9
|
22.9
|
1.0
|
FE2
|
B:SF4401
|
3.0
|
18.6
|
1.0
|
CB
|
B:CYS80
|
3.1
|
21.6
|
1.0
|
S3
|
B:SF4401
|
3.7
|
22.7
|
1.0
|
N
|
B:MET402
|
4.0
|
23.2
|
1.0
|
CB
|
B:TYR82
|
4.1
|
25.2
|
1.0
|
CA
|
B:GLY127
|
4.5
|
21.8
|
1.0
|
CA
|
B:CYS80
|
4.6
|
22.9
|
1.0
|
CD2
|
B:TYR82
|
4.7
|
24.0
|
1.0
|
N
|
B:VAL128
|
4.8
|
19.8
|
1.0
|
O
|
B:TYR82
|
4.8
|
25.9
|
1.0
|
N
|
B:TYR82
|
4.8
|
25.3
|
1.0
|
CA
|
B:TYR82
|
4.9
|
24.9
|
1.0
|
SG
|
B:CYS87
|
4.9
|
22.2
|
1.0
|
O
|
B:TYR89
|
4.9
|
24.1
|
1.0
|
CB
|
B:TYR89
|
4.9
|
23.4
|
1.0
|
OXT
|
B:MET402
|
4.9
|
20.6
|
1.0
|
SG
|
B:CYS84
|
4.9
|
19.9
|
1.0
|
CG
|
B:TYR82
|
4.9
|
24.6
|
1.0
|
C
|
B:TYR82
|
4.9
|
24.0
|
1.0
|
|
Iron binding site 8 out
of 8 in 6xi9
Go back to
Iron Binding Sites List in 6xi9
Iron binding site 8 out
of 8 in the X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of X-Ray Crystal Structure of Mqne From Pedobacter Heparinus in Complex with Aminofutalosine and Methionine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe401
b:22.9
occ:1.00
|
FE4
|
B:SF4401
|
0.0
|
22.9
|
1.0
|
S1
|
B:SF4401
|
2.1
|
24.3
|
1.0
|
S3
|
B:SF4401
|
2.1
|
22.7
|
1.0
|
S2
|
B:SF4401
|
2.1
|
23.4
|
1.0
|
SG
|
B:CYS84
|
2.2
|
19.9
|
1.0
|
FE1
|
B:SF4401
|
2.8
|
21.2
|
1.0
|
FE3
|
B:SF4401
|
2.9
|
20.5
|
1.0
|
FE2
|
B:SF4401
|
3.0
|
18.6
|
1.0
|
CB
|
B:CYS84
|
3.0
|
21.4
|
1.0
|
NZ
|
B:LYS207
|
3.6
|
20.2
|
1.0
|
S4
|
B:SF4401
|
3.7
|
22.3
|
1.0
|
CD
|
B:LYS207
|
4.0
|
18.8
|
1.0
|
OXT
|
B:MET402
|
4.1
|
20.6
|
1.0
|
N
|
B:CYS84
|
4.1
|
23.2
|
1.0
|
CA
|
B:CYS84
|
4.2
|
22.2
|
1.0
|
CE
|
B:LYS207
|
4.3
|
19.8
|
1.0
|
CB
|
B:CYS87
|
4.4
|
23.1
|
1.0
|
CB
|
B:TYR82
|
4.5
|
25.2
|
1.0
|
SG
|
B:CYS87
|
4.7
|
22.2
|
1.0
|
O
|
B:HOH600
|
4.8
|
18.5
|
1.0
|
N
|
B:MET402
|
4.8
|
23.2
|
1.0
|
SG
|
B:CYS80
|
4.9
|
22.4
|
1.0
|
CZ
|
B:PHE86
|
4.9
|
20.6
|
1.0
|
CE1
|
B:PHE86
|
5.0
|
19.3
|
1.0
|
|
Reference:
A.G.Carl,
L.D.Harris,
M.Feng,
L.U.Nordstrom,
G.J.Gerfen,
G.B.Evans,
A.Silakov,
S.C.Almo,
T.L.Grove.
Narrow-Spectrum Antibiotic Targeting of the Radical Sam Enzyme Mqne in Menaquinone Biosynthesis. Biochemistry V. 59 2562 2020.
ISSN: ISSN 0006-2960
PubMed: 32627538
DOI: 10.1021/ACS.BIOCHEM.0C00070
Page generated: Wed Aug 7 15:22:28 2024
|