Iron in PDB 2fyu: Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
Enzymatic activity of Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
All present enzymatic activity of Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor:
1.10.2.2;
Protein crystallography data
The structure of Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor, PDB code: 2fyu
was solved by
D.Xia,
L.Esser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
40.00 /
2.26
|
Space group
|
I 41 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
154.263,
154.263,
590.191,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
24.8 /
28.3
|
Other elements in 2fyu:
The structure of Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
(pdb code 2fyu). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the
Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor, PDB code: 2fyu:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
Iron binding site 1 out
of 5 in 2fyu
Go back to
Iron Binding Sites List in 2fyu
Iron binding site 1 out
of 5 in the Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
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 Bovine Heart Mitochondrial BC1 with JG144 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe381
b:14.0
occ:1.00
|
FE
|
C:HEM381
|
0.0
|
14.0
|
1.0
|
ND
|
C:HEM381
|
2.0
|
24.3
|
1.0
|
NB
|
C:HEM381
|
2.0
|
31.0
|
1.0
|
NC
|
C:HEM381
|
2.0
|
27.4
|
1.0
|
NA
|
C:HEM381
|
2.0
|
25.9
|
1.0
|
NE2
|
C:HIS182
|
2.2
|
8.5
|
1.0
|
NE2
|
C:HIS83
|
2.3
|
7.7
|
1.0
|
C4D
|
C:HEM381
|
3.0
|
16.5
|
1.0
|
C1A
|
C:HEM381
|
3.0
|
21.4
|
1.0
|
C4C
|
C:HEM381
|
3.0
|
24.8
|
1.0
|
C1D
|
C:HEM381
|
3.0
|
20.0
|
1.0
|
C4A
|
C:HEM381
|
3.0
|
27.5
|
1.0
|
C1C
|
C:HEM381
|
3.0
|
25.2
|
1.0
|
C4B
|
C:HEM381
|
3.0
|
28.1
|
1.0
|
C1B
|
C:HEM381
|
3.1
|
28.8
|
1.0
|
CE1
|
C:HIS83
|
3.1
|
19.0
|
1.0
|
CE1
|
C:HIS182
|
3.1
|
10.2
|
1.0
|
CD2
|
C:HIS182
|
3.2
|
6.2
|
1.0
|
CD2
|
C:HIS83
|
3.3
|
17.7
|
1.0
|
CHA
|
C:HEM381
|
3.4
|
13.8
|
1.0
|
CHC
|
C:HEM381
|
3.4
|
22.1
|
1.0
|
CHD
|
C:HEM381
|
3.5
|
27.1
|
1.0
|
CHB
|
C:HEM381
|
3.5
|
30.9
|
1.0
|
C3D
|
C:HEM381
|
4.2
|
20.5
|
1.0
|
ND1
|
C:HIS182
|
4.3
|
15.3
|
1.0
|
C2D
|
C:HEM381
|
4.3
|
25.1
|
1.0
|
C2A
|
C:HEM381
|
4.3
|
16.9
|
1.0
|
C3C
|
C:HEM381
|
4.3
|
19.6
|
1.0
|
C3A
|
C:HEM381
|
4.3
|
23.2
|
1.0
|
ND1
|
C:HIS83
|
4.3
|
18.3
|
1.0
|
C2C
|
C:HEM381
|
4.3
|
28.1
|
1.0
|
C3B
|
C:HEM381
|
4.3
|
28.3
|
1.0
|
CG
|
C:HIS182
|
4.3
|
15.3
|
1.0
|
C2B
|
C:HEM381
|
4.3
|
28.9
|
1.0
|
CG
|
C:HIS83
|
4.4
|
18.8
|
1.0
|
CA
|
C:GLY130
|
4.9
|
19.7
|
1.0
|
|
Iron binding site 2 out
of 5 in 2fyu
Go back to
Iron Binding Sites List in 2fyu
Iron binding site 2 out
of 5 in the Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
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 Bovine Heart Mitochondrial BC1 with JG144 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe382
b:18.9
occ:1.00
|
FE
|
C:HEM382
|
0.0
|
18.9
|
1.0
|
NB
|
C:HEM382
|
2.0
|
28.0
|
1.0
|
NA
|
C:HEM382
|
2.0
|
19.8
|
1.0
|
ND
|
C:HEM382
|
2.0
|
23.9
|
1.0
|
NC
|
C:HEM382
|
2.0
|
22.9
|
1.0
|
NE2
|
C:HIS196
|
2.2
|
13.3
|
1.0
|
NE2
|
C:HIS97
|
2.3
|
17.3
|
1.0
|
C4A
|
C:HEM382
|
3.0
|
22.3
|
1.0
|
C1A
|
C:HEM382
|
3.0
|
18.0
|
1.0
|
C4C
|
C:HEM382
|
3.0
|
23.8
|
1.0
|
C1B
|
C:HEM382
|
3.0
|
24.7
|
1.0
|
C1D
|
C:HEM382
|
3.1
|
10.8
|
1.0
|
C4B
|
C:HEM382
|
3.1
|
24.1
|
1.0
|
C1C
|
C:HEM382
|
3.1
|
23.3
|
1.0
|
C4D
|
C:HEM382
|
3.1
|
20.1
|
1.0
|
CD2
|
C:HIS196
|
3.1
|
9.6
|
1.0
|
CD2
|
C:HIS97
|
3.2
|
24.3
|
1.0
|
CE1
|
C:HIS196
|
3.2
|
16.5
|
1.0
|
CE1
|
C:HIS97
|
3.3
|
21.1
|
1.0
|
CHB
|
C:HEM382
|
3.4
|
27.7
|
1.0
|
CHA
|
C:HEM382
|
3.5
|
12.6
|
1.0
|
CHC
|
C:HEM382
|
3.5
|
26.6
|
1.0
|
CHD
|
C:HEM382
|
3.5
|
17.0
|
1.0
|
C3A
|
C:HEM382
|
4.2
|
28.6
|
1.0
|
C2A
|
C:HEM382
|
4.2
|
21.1
|
1.0
|
ND1
|
C:HIS196
|
4.3
|
9.3
|
1.0
|
C2D
|
C:HEM382
|
4.3
|
10.0
|
1.0
|
C3D
|
C:HEM382
|
4.3
|
19.1
|
1.0
|
C2B
|
C:HEM382
|
4.3
|
27.1
|
1.0
|
CG
|
C:HIS196
|
4.3
|
13.9
|
1.0
|
C3C
|
C:HEM382
|
4.3
|
23.3
|
1.0
|
C3B
|
C:HEM382
|
4.3
|
26.6
|
1.0
|
C2C
|
C:HEM382
|
4.3
|
26.9
|
1.0
|
CG
|
C:HIS97
|
4.3
|
16.3
|
1.0
|
ND1
|
C:HIS97
|
4.4
|
22.7
|
1.0
|
O
|
C:HOH1046
|
4.9
|
48.5
|
1.0
|
NH2
|
C:ARG100
|
5.0
|
26.6
|
1.0
|
|
Iron binding site 3 out
of 5 in 2fyu
Go back to
Iron Binding Sites List in 2fyu
Iron binding site 3 out
of 5 in the Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
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 Bovine Heart Mitochondrial BC1 with JG144 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe242
b:12.7
occ:1.00
|
FE
|
D:HEM242
|
0.0
|
12.7
|
1.0
|
NC
|
D:HEM242
|
2.0
|
12.0
|
1.0
|
ND
|
D:HEM242
|
2.0
|
8.7
|
1.0
|
NB
|
D:HEM242
|
2.0
|
11.2
|
1.0
|
NA
|
D:HEM242
|
2.1
|
11.5
|
1.0
|
NE2
|
D:HIS41
|
2.3
|
19.5
|
1.0
|
SD
|
D:MET160
|
2.4
|
18.0
|
1.0
|
C1A
|
D:HEM242
|
3.0
|
11.1
|
1.0
|
C4A
|
D:HEM242
|
3.0
|
10.3
|
1.0
|
C1C
|
D:HEM242
|
3.0
|
12.7
|
1.0
|
C4B
|
D:HEM242
|
3.0
|
13.8
|
1.0
|
C4D
|
D:HEM242
|
3.0
|
7.4
|
1.0
|
C4C
|
D:HEM242
|
3.1
|
15.5
|
1.0
|
C1B
|
D:HEM242
|
3.1
|
16.5
|
1.0
|
C1D
|
D:HEM242
|
3.1
|
9.9
|
1.0
|
CD2
|
D:HIS41
|
3.2
|
24.0
|
1.0
|
CE1
|
D:HIS41
|
3.3
|
23.3
|
1.0
|
CHA
|
D:HEM242
|
3.4
|
8.4
|
1.0
|
CHC
|
D:HEM242
|
3.4
|
18.1
|
1.0
|
CHB
|
D:HEM242
|
3.5
|
12.5
|
1.0
|
CHD
|
D:HEM242
|
3.5
|
15.0
|
1.0
|
CE
|
D:MET160
|
3.7
|
12.6
|
1.0
|
CG
|
D:MET160
|
3.7
|
21.1
|
1.0
|
C3A
|
D:HEM242
|
4.3
|
7.3
|
1.0
|
C3D
|
D:HEM242
|
4.3
|
14.4
|
1.0
|
C2A
|
D:HEM242
|
4.3
|
8.7
|
1.0
|
C2D
|
D:HEM242
|
4.3
|
12.5
|
1.0
|
C2C
|
D:HEM242
|
4.3
|
15.4
|
1.0
|
C3C
|
D:HEM242
|
4.3
|
17.3
|
1.0
|
C3B
|
D:HEM242
|
4.3
|
16.3
|
1.0
|
C2B
|
D:HEM242
|
4.3
|
20.7
|
1.0
|
ND1
|
D:HIS41
|
4.4
|
28.9
|
1.0
|
CG
|
D:HIS41
|
4.4
|
26.0
|
1.0
|
CB
|
D:MET160
|
4.4
|
20.9
|
1.0
|
|
Iron binding site 4 out
of 5 in 2fyu
Go back to
Iron Binding Sites List in 2fyu
Iron binding site 4 out
of 5 in the Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
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 Bovine Heart Mitochondrial BC1 with JG144 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe200
b:71.1
occ:1.00
|
FE1
|
E:FES200
|
0.0
|
71.1
|
1.0
|
SG
|
E:CYS158
|
2.2
|
20.0
|
1.0
|
S1
|
E:FES200
|
2.2
|
77.8
|
1.0
|
S2
|
E:FES200
|
2.2
|
73.0
|
1.0
|
SG
|
E:CYS139
|
2.3
|
13.5
|
1.0
|
FE2
|
E:FES200
|
2.8
|
65.9
|
1.0
|
CB
|
E:CYS158
|
3.2
|
22.6
|
1.0
|
CB
|
E:CYS139
|
3.2
|
13.4
|
1.0
|
CB
|
E:HIS141
|
4.0
|
10.5
|
1.0
|
OG
|
E:SER163
|
4.1
|
26.3
|
1.0
|
ND1
|
E:HIS141
|
4.2
|
2.0
|
1.0
|
CB
|
E:SER163
|
4.3
|
19.8
|
1.0
|
CB
|
E:CYS160
|
4.3
|
21.0
|
1.0
|
CB
|
E:CYS144
|
4.4
|
14.6
|
1.0
|
ND1
|
E:HIS161
|
4.5
|
3.2
|
1.0
|
CG
|
E:HIS141
|
4.6
|
8.7
|
1.0
|
CA
|
E:CYS158
|
4.6
|
23.1
|
1.0
|
N
|
E:LEU142
|
4.7
|
10.4
|
1.0
|
CA
|
E:CYS139
|
4.7
|
13.7
|
1.0
|
N
|
E:HIS161
|
4.8
|
20.0
|
1.0
|
O
|
E:CYS158
|
4.9
|
23.1
|
1.0
|
N
|
E:CYS144
|
4.9
|
13.2
|
1.0
|
C
|
E:CYS158
|
5.0
|
23.2
|
1.0
|
O
|
E:CYS144
|
5.0
|
15.1
|
1.0
|
CA
|
E:HIS141
|
5.0
|
10.6
|
1.0
|
|
Iron binding site 5 out
of 5 in 2fyu
Go back to
Iron Binding Sites List in 2fyu
Iron binding site 5 out
of 5 in the Crystal Structure of Bovine Heart Mitochondrial BC1 with JG144 Inhibitor
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 Bovine Heart Mitochondrial BC1 with JG144 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe200
b:65.9
occ:1.00
|
FE2
|
E:FES200
|
0.0
|
65.9
|
1.0
|
ND1
|
E:HIS141
|
2.1
|
2.0
|
1.0
|
ND1
|
E:HIS161
|
2.1
|
3.2
|
1.0
|
S2
|
E:FES200
|
2.2
|
73.0
|
1.0
|
S1
|
E:FES200
|
2.2
|
77.8
|
1.0
|
FE1
|
E:FES200
|
2.8
|
71.1
|
1.0
|
CE1
|
E:HIS141
|
2.9
|
8.5
|
1.0
|
CG
|
E:HIS161
|
3.0
|
15.5
|
1.0
|
CE1
|
E:HIS161
|
3.1
|
9.1
|
1.0
|
CG
|
E:HIS141
|
3.1
|
8.7
|
1.0
|
CB
|
E:HIS161
|
3.3
|
19.6
|
1.0
|
CB
|
E:HIS141
|
3.5
|
10.5
|
1.0
|
N
|
E:HIS161
|
3.8
|
20.0
|
1.0
|
CB
|
E:CYS160
|
4.0
|
21.0
|
1.0
|
NE2
|
E:HIS141
|
4.1
|
3.6
|
1.0
|
CA
|
E:HIS161
|
4.1
|
19.9
|
1.0
|
CD2
|
E:HIS161
|
4.2
|
14.4
|
1.0
|
NE2
|
E:HIS161
|
4.2
|
3.9
|
1.0
|
CD2
|
E:HIS141
|
4.2
|
2.0
|
1.0
|
N
|
E:LEU142
|
4.2
|
10.4
|
1.0
|
CB
|
E:LEU142
|
4.3
|
11.0
|
1.0
|
SG
|
E:CYS158
|
4.4
|
20.0
|
1.0
|
SG
|
E:CYS139
|
4.5
|
13.5
|
1.0
|
C
|
E:CYS160
|
4.5
|
20.5
|
1.0
|
CG
|
E:LEU142
|
4.7
|
13.6
|
1.0
|
CD1
|
E:LEU142
|
4.7
|
8.9
|
1.0
|
CA
|
E:HIS141
|
4.8
|
10.6
|
1.0
|
CA
|
E:LEU142
|
4.8
|
10.7
|
1.0
|
CG
|
E:PRO175
|
4.8
|
17.2
|
1.0
|
CA
|
E:CYS160
|
4.9
|
21.1
|
1.0
|
C
|
E:HIS141
|
4.9
|
10.2
|
1.0
|
C
|
E:HIS161
|
4.9
|
20.1
|
1.0
|
|
Reference:
L.Esser,
X.Gong,
S.Yang,
L.Yu,
C.A.Yu,
D.Xia.
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ISSN: ISSN 0027-8424
PubMed: 16924113
DOI: 10.1073/PNAS.0601149103
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