Iron in PDB 3tgu: Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
Enzymatic activity of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
All present enzymatic activity of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound:
1.10.2.2;
Protein crystallography data
The structure of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound, PDB code: 3tgu
was solved by
L.-S.Huang,
G.-F.Yang,
E.A.Berry,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
24.98 /
2.70
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
172.678,
183.305,
241.944,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
25.8 /
28.9
|
Other elements in 3tgu:
The structure of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
(pdb code 3tgu). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 10 binding sites of Iron where determined in the
Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound, PDB code: 3tgu:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Iron binding site 1 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 1 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe501
b:37.1
occ:1.00
|
FE
|
C:HEM501
|
0.0
|
37.1
|
1.0
|
|
NA
|
C:HEM501
|
1.9
|
39.0
|
1.0
|
|
NB
|
C:HEM501
|
1.9
|
34.1
|
1.0
|
|
ND
|
C:HEM501
|
1.9
|
39.6
|
1.0
|
|
NC
|
C:HEM501
|
2.0
|
49.5
|
1.0
|
|
NE2
|
C:HIS183
|
2.0
|
25.2
|
1.0
|
|
NE2
|
C:HIS84
|
2.0
|
26.6
|
1.0
|
|
CE1
|
C:HIS84
|
2.9
|
43.1
|
1.0
|
|
C1A
|
C:HEM501
|
2.9
|
46.3
|
1.0
|
|
CE1
|
C:HIS183
|
3.0
|
42.3
|
1.0
|
|
C4A
|
C:HEM501
|
3.0
|
38.3
|
1.0
|
|
C4B
|
C:HEM501
|
3.0
|
42.4
|
1.0
|
|
C1C
|
C:HEM501
|
3.0
|
41.3
|
1.0
|
|
C4D
|
C:HEM501
|
3.0
|
44.0
|
1.0
|
|
C1B
|
C:HEM501
|
3.0
|
40.2
|
1.0
|
|
C1D
|
C:HEM501
|
3.0
|
43.2
|
1.0
|
|
CD2
|
C:HIS183
|
3.0
|
32.7
|
1.0
|
|
C4C
|
C:HEM501
|
3.0
|
49.0
|
1.0
|
|
CD2
|
C:HIS84
|
3.1
|
43.6
|
1.0
|
|
CHA
|
C:HEM501
|
3.3
|
43.4
|
1.0
|
|
CHC
|
C:HEM501
|
3.3
|
49.0
|
1.0
|
|
CHB
|
C:HEM501
|
3.4
|
40.8
|
1.0
|
|
CHD
|
C:HEM501
|
3.4
|
44.5
|
1.0
|
|
ND1
|
C:HIS84
|
4.1
|
36.6
|
1.0
|
|
ND1
|
C:HIS183
|
4.1
|
35.7
|
1.0
|
|
CG
|
C:HIS183
|
4.1
|
20.1
|
1.0
|
|
C2A
|
C:HEM501
|
4.2
|
38.8
|
1.0
|
|
CG
|
C:HIS84
|
4.2
|
37.1
|
1.0
|
|
C3A
|
C:HEM501
|
4.2
|
33.4
|
1.0
|
|
C3B
|
C:HEM501
|
4.2
|
43.6
|
1.0
|
|
C3C
|
C:HEM501
|
4.2
|
43.8
|
1.0
|
|
C3D
|
C:HEM501
|
4.2
|
41.8
|
1.0
|
|
C2D
|
C:HEM501
|
4.2
|
51.2
|
1.0
|
|
C2C
|
C:HEM501
|
4.2
|
40.6
|
1.0
|
|
C2B
|
C:HEM501
|
4.3
|
46.9
|
1.0
|
|
CA
|
C:GLY131
|
5.0
|
43.5
|
1.0
|
|
Iron binding site 2 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 2 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe502
b:37.8
occ:1.00
|
FE
|
C:HEM502
|
0.0
|
37.8
|
1.0
|
|
NB
|
C:HEM502
|
1.9
|
32.3
|
1.0
|
|
NC
|
C:HEM502
|
1.9
|
38.1
|
1.0
|
|
NA
|
C:HEM502
|
1.9
|
35.0
|
1.0
|
|
ND
|
C:HEM502
|
1.9
|
38.9
|
1.0
|
|
NE2
|
C:HIS98
|
2.0
|
31.0
|
1.0
|
|
NE2
|
C:HIS197
|
2.0
|
27.5
|
1.0
|
|
C4C
|
C:HEM502
|
3.0
|
40.6
|
1.0
|
|
C1D
|
C:HEM502
|
3.0
|
43.9
|
1.0
|
|
C4B
|
C:HEM502
|
3.0
|
39.6
|
1.0
|
|
CD2
|
C:HIS197
|
3.0
|
45.9
|
1.0
|
|
C1B
|
C:HEM502
|
3.0
|
43.0
|
1.0
|
|
C4A
|
C:HEM502
|
3.0
|
41.0
|
1.0
|
|
C1C
|
C:HEM502
|
3.0
|
37.3
|
1.0
|
|
CE1
|
C:HIS98
|
3.0
|
47.4
|
1.0
|
|
CD2
|
C:HIS98
|
3.0
|
40.7
|
1.0
|
|
CE1
|
C:HIS197
|
3.0
|
43.8
|
1.0
|
|
C1A
|
C:HEM502
|
3.0
|
40.8
|
1.0
|
|
C4D
|
C:HEM502
|
3.0
|
41.2
|
1.0
|
|
CHD
|
C:HEM502
|
3.3
|
44.3
|
1.0
|
|
CHB
|
C:HEM502
|
3.3
|
42.5
|
1.0
|
|
CHC
|
C:HEM502
|
3.4
|
34.6
|
1.0
|
|
CHA
|
C:HEM502
|
3.4
|
39.4
|
1.0
|
|
ND1
|
C:HIS98
|
4.1
|
34.1
|
1.0
|
|
ND1
|
C:HIS197
|
4.1
|
37.3
|
1.0
|
|
CG
|
C:HIS197
|
4.1
|
42.5
|
1.0
|
|
CG
|
C:HIS98
|
4.1
|
30.5
|
1.0
|
|
C2C
|
C:HEM502
|
4.2
|
34.9
|
1.0
|
|
C2D
|
C:HEM502
|
4.2
|
41.3
|
1.0
|
|
C3C
|
C:HEM502
|
4.2
|
43.0
|
1.0
|
|
C2A
|
C:HEM502
|
4.2
|
38.2
|
1.0
|
|
C3A
|
C:HEM502
|
4.2
|
49.3
|
1.0
|
|
C3B
|
C:HEM502
|
4.2
|
44.0
|
1.0
|
|
C2B
|
C:HEM502
|
4.2
|
37.2
|
1.0
|
|
C3D
|
C:HEM502
|
4.3
|
38.0
|
1.0
|
|
Iron binding site 3 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 3 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:38.2
occ:1.00
|
FE
|
D:HEC501
|
0.0
|
38.2
|
1.0
|
|
ND
|
D:HEC501
|
1.8
|
7.8
|
1.0
|
|
NC
|
D:HEC501
|
1.9
|
19.8
|
1.0
|
|
NA
|
D:HEC501
|
1.9
|
24.0
|
1.0
|
|
NB
|
D:HEC501
|
2.0
|
22.2
|
1.0
|
|
NE2
|
D:HIS41
|
2.0
|
45.0
|
1.0
|
|
SD
|
D:MET160
|
2.2
|
43.4
|
1.0
|
|
C1D
|
D:HEC501
|
2.9
|
22.8
|
1.0
|
|
C4D
|
D:HEC501
|
2.9
|
27.6
|
1.0
|
|
C4C
|
D:HEC501
|
3.0
|
31.4
|
1.0
|
|
CD2
|
D:HIS41
|
3.0
|
46.4
|
1.0
|
|
C4A
|
D:HEC501
|
3.0
|
33.6
|
1.0
|
|
CE1
|
D:HIS41
|
3.0
|
48.3
|
1.0
|
|
C1A
|
D:HEC501
|
3.0
|
29.9
|
1.0
|
|
C1C
|
D:HEC501
|
3.0
|
38.6
|
1.0
|
|
C1B
|
D:HEC501
|
3.0
|
24.2
|
1.0
|
|
C4B
|
D:HEC501
|
3.1
|
28.6
|
1.0
|
|
CHD
|
D:HEC501
|
3.3
|
23.1
|
1.0
|
|
CHA
|
D:HEC501
|
3.4
|
19.6
|
1.0
|
|
CHB
|
D:HEC501
|
3.4
|
23.7
|
1.0
|
|
CHC
|
D:HEC501
|
3.4
|
34.2
|
1.0
|
|
CE
|
D:MET160
|
3.5
|
33.2
|
1.0
|
|
CG
|
D:MET160
|
3.5
|
30.3
|
1.0
|
|
ND1
|
D:HIS41
|
4.1
|
43.2
|
1.0
|
|
CG
|
D:HIS41
|
4.1
|
47.8
|
1.0
|
|
C2D
|
D:HEC501
|
4.1
|
14.1
|
1.0
|
|
C3D
|
D:HEC501
|
4.2
|
24.1
|
1.0
|
|
C3C
|
D:HEC501
|
4.2
|
41.6
|
1.0
|
|
C3A
|
D:HEC501
|
4.2
|
39.7
|
1.0
|
|
CB
|
D:MET160
|
4.2
|
43.9
|
1.0
|
|
C2A
|
D:HEC501
|
4.3
|
37.2
|
1.0
|
|
C2C
|
D:HEC501
|
4.3
|
34.8
|
1.0
|
|
C2B
|
D:HEC501
|
4.3
|
29.0
|
1.0
|
|
C3B
|
D:HEC501
|
4.3
|
27.1
|
1.0
|
|
Iron binding site 4 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 4 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:0.7
occ:0.92
|
FE1
|
E:FES501
|
0.0
|
0.7
|
0.9
|
|
S2
|
E:FES501
|
2.2
|
0.1
|
0.9
|
|
S1
|
E:FES501
|
2.2
|
0.8
|
0.9
|
|
SG
|
E:CYS158
|
2.3
|
0.3
|
0.9
|
|
SG
|
E:CYS139
|
2.3
|
0.3
|
0.9
|
|
FE2
|
E:FES501
|
2.7
|
0.4
|
0.9
|
|
CB
|
E:CYS139
|
3.1
|
0.4
|
0.9
|
|
CB
|
E:CYS158
|
3.1
|
1.0
|
0.9
|
|
CB
|
E:HIS141
|
3.9
|
95.9
|
0.9
|
|
CB
|
E:CYS144
|
4.0
|
0.5
|
0.9
|
|
CB
|
E:CYS160
|
4.2
|
0.4
|
0.9
|
|
CB
|
E:SER163
|
4.2
|
0.9
|
0.9
|
|
OG
|
E:SER163
|
4.3
|
0.2
|
0.9
|
|
ND1
|
E:HIS141
|
4.4
|
0.2
|
0.9
|
|
CA
|
E:CYS158
|
4.5
|
0.6
|
0.9
|
|
ND1
|
E:HIS161
|
4.5
|
0.3
|
0.9
|
|
CA
|
E:CYS139
|
4.5
|
0.4
|
0.9
|
|
O
|
E:CYS158
|
4.6
|
1.0
|
0.9
|
|
CG
|
E:HIS141
|
4.6
|
99.5
|
0.9
|
|
N
|
E:HIS161
|
4.7
|
0.2
|
0.9
|
|
SG
|
E:CYS144
|
4.7
|
0.7
|
0.9
|
|
N
|
E:LEU142
|
4.7
|
0.8
|
0.9
|
|
N
|
E:CYS144
|
4.8
|
0.8
|
0.9
|
|
C
|
E:CYS158
|
4.8
|
0.3
|
0.9
|
|
CA
|
E:CYS144
|
4.9
|
0.4
|
0.9
|
|
CA
|
E:HIS141
|
5.0
|
99.8
|
0.9
|
|
N
|
E:HIS141
|
5.0
|
99.1
|
0.9
|
|
O
|
E:CYS144
|
5.0
|
0.8
|
0.9
|
|
Iron binding site 5 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 5 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:0.4
occ:0.92
|
FE2
|
E:FES501
|
0.0
|
0.4
|
0.9
|
|
ND1
|
E:HIS161
|
2.2
|
0.3
|
0.9
|
|
ND1
|
E:HIS141
|
2.2
|
0.2
|
0.9
|
|
S1
|
E:FES501
|
2.2
|
0.8
|
0.9
|
|
S2
|
E:FES501
|
2.2
|
0.1
|
0.9
|
|
FE1
|
E:FES501
|
2.7
|
0.7
|
0.9
|
|
CG
|
E:HIS161
|
3.1
|
0.7
|
0.9
|
|
CG
|
E:HIS141
|
3.1
|
99.5
|
0.9
|
|
CE1
|
E:HIS161
|
3.2
|
0.1
|
0.9
|
|
CE1
|
E:HIS141
|
3.2
|
0.1
|
0.9
|
|
CB
|
E:HIS161
|
3.3
|
0.7
|
0.9
|
|
CB
|
E:HIS141
|
3.3
|
95.9
|
0.9
|
|
N
|
E:HIS161
|
3.8
|
0.2
|
0.9
|
|
CB
|
E:CYS160
|
3.9
|
0.4
|
0.9
|
|
CA
|
E:HIS161
|
4.1
|
0.6
|
0.9
|
|
CD2
|
E:HIS161
|
4.2
|
0.0
|
0.9
|
|
NE2
|
E:HIS161
|
4.2
|
0.3
|
0.9
|
|
CG
|
E:PRO175
|
4.2
|
0.8
|
0.9
|
|
N
|
E:LEU142
|
4.3
|
0.8
|
0.9
|
|
CD2
|
E:HIS141
|
4.3
|
95.4
|
0.9
|
|
NE2
|
E:HIS141
|
4.3
|
98.5
|
0.9
|
|
SG
|
E:CYS139
|
4.3
|
0.3
|
0.9
|
|
C
|
E:CYS160
|
4.4
|
0.7
|
0.9
|
|
SG
|
E:CYS158
|
4.5
|
0.3
|
0.9
|
|
CB
|
E:LEU142
|
4.5
|
98.9
|
0.9
|
|
CG
|
E:LEU142
|
4.7
|
99.3
|
0.9
|
|
CA
|
E:HIS141
|
4.7
|
99.8
|
0.9
|
|
CA
|
E:CYS160
|
4.8
|
0.9
|
0.9
|
|
OG
|
E:SER163
|
4.8
|
0.2
|
0.9
|
|
C
|
E:HIS161
|
4.8
|
0.7
|
0.9
|
|
C
|
E:HIS141
|
4.9
|
0.9
|
0.9
|
|
CA
|
E:LEU142
|
5.0
|
0.5
|
0.9
|
|
Iron binding site 6 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 6 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
P:Fe501
b:47.8
occ:1.00
|
FE
|
P:HEM501
|
0.0
|
47.8
|
1.0
|
|
NA
|
P:HEM501
|
1.9
|
53.3
|
1.0
|
|
ND
|
P:HEM501
|
1.9
|
54.7
|
1.0
|
|
NB
|
P:HEM501
|
2.0
|
49.8
|
1.0
|
|
NC
|
P:HEM501
|
2.0
|
61.3
|
1.0
|
|
NE2
|
P:HIS84
|
2.0
|
37.8
|
1.0
|
|
NE2
|
P:HIS183
|
2.0
|
34.1
|
1.0
|
|
CE1
|
P:HIS84
|
2.9
|
48.7
|
1.0
|
|
C1A
|
P:HEM501
|
2.9
|
57.9
|
1.0
|
|
C4D
|
P:HEM501
|
3.0
|
63.0
|
1.0
|
|
C4A
|
P:HEM501
|
3.0
|
55.5
|
1.0
|
|
CE1
|
P:HIS183
|
3.0
|
55.2
|
1.0
|
|
C4B
|
P:HEM501
|
3.0
|
58.5
|
1.0
|
|
CD2
|
P:HIS183
|
3.0
|
46.7
|
1.0
|
|
C1D
|
P:HEM501
|
3.0
|
56.6
|
1.0
|
|
C1C
|
P:HEM501
|
3.0
|
59.3
|
1.0
|
|
C1B
|
P:HEM501
|
3.0
|
54.4
|
1.0
|
|
C4C
|
P:HEM501
|
3.0
|
59.2
|
1.0
|
|
CD2
|
P:HIS84
|
3.0
|
49.7
|
1.0
|
|
CHA
|
P:HEM501
|
3.3
|
62.2
|
1.0
|
|
CHC
|
P:HEM501
|
3.4
|
59.5
|
1.0
|
|
CHB
|
P:HEM501
|
3.4
|
51.4
|
1.0
|
|
CHD
|
P:HEM501
|
3.4
|
60.5
|
1.0
|
|
ND1
|
P:HIS84
|
4.1
|
47.3
|
1.0
|
|
ND1
|
P:HIS183
|
4.1
|
47.0
|
1.0
|
|
CG
|
P:HIS183
|
4.1
|
42.5
|
1.0
|
|
CG
|
P:HIS84
|
4.2
|
53.1
|
1.0
|
|
C2A
|
P:HEM501
|
4.2
|
61.8
|
1.0
|
|
C3A
|
P:HEM501
|
4.2
|
53.2
|
1.0
|
|
C3D
|
P:HEM501
|
4.2
|
64.2
|
1.0
|
|
C2D
|
P:HEM501
|
4.2
|
61.5
|
1.0
|
|
C3C
|
P:HEM501
|
4.2
|
53.6
|
1.0
|
|
C2C
|
P:HEM501
|
4.2
|
58.5
|
1.0
|
|
C3B
|
P:HEM501
|
4.3
|
56.1
|
1.0
|
|
C2B
|
P:HEM501
|
4.3
|
58.0
|
1.0
|
|
CA
|
P:GLY131
|
5.0
|
47.4
|
1.0
|
|
Iron binding site 7 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 7 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
P:Fe502
b:50.3
occ:1.00
|
FE
|
P:HEM502
|
0.0
|
50.3
|
1.0
|
|
NC
|
P:HEM502
|
1.9
|
37.5
|
1.0
|
|
NB
|
P:HEM502
|
1.9
|
49.3
|
1.0
|
|
ND
|
P:HEM502
|
2.0
|
48.0
|
1.0
|
|
NA
|
P:HEM502
|
2.0
|
43.0
|
1.0
|
|
NE2
|
P:HIS98
|
2.0
|
50.0
|
1.0
|
|
NE2
|
P:HIS197
|
2.0
|
45.1
|
1.0
|
|
C4C
|
P:HEM502
|
2.9
|
45.0
|
1.0
|
|
C1C
|
P:HEM502
|
2.9
|
53.3
|
1.0
|
|
C1D
|
P:HEM502
|
3.0
|
55.3
|
1.0
|
|
C4B
|
P:HEM502
|
3.0
|
48.6
|
1.0
|
|
CE1
|
P:HIS197
|
3.0
|
51.1
|
1.0
|
|
CE1
|
P:HIS98
|
3.0
|
65.0
|
1.0
|
|
CD2
|
P:HIS98
|
3.0
|
51.9
|
1.0
|
|
C1B
|
P:HEM502
|
3.0
|
49.2
|
1.0
|
|
CD2
|
P:HIS197
|
3.0
|
49.9
|
1.0
|
|
C4A
|
P:HEM502
|
3.0
|
47.1
|
1.0
|
|
C4D
|
P:HEM502
|
3.1
|
49.2
|
1.0
|
|
C1A
|
P:HEM502
|
3.1
|
47.4
|
1.0
|
|
CHD
|
P:HEM502
|
3.3
|
50.3
|
1.0
|
|
CHC
|
P:HEM502
|
3.3
|
46.0
|
1.0
|
|
CHB
|
P:HEM502
|
3.4
|
41.7
|
1.0
|
|
CHA
|
P:HEM502
|
3.5
|
45.6
|
1.0
|
|
ND1
|
P:HIS197
|
4.1
|
44.8
|
1.0
|
|
ND1
|
P:HIS98
|
4.1
|
58.0
|
1.0
|
|
CG
|
P:HIS98
|
4.1
|
54.7
|
1.0
|
|
CG
|
P:HIS197
|
4.1
|
50.5
|
1.0
|
|
C2C
|
P:HEM502
|
4.2
|
55.7
|
1.0
|
|
C3C
|
P:HEM502
|
4.2
|
51.0
|
1.0
|
|
C2D
|
P:HEM502
|
4.2
|
55.5
|
1.0
|
|
C3B
|
P:HEM502
|
4.2
|
50.9
|
1.0
|
|
C2B
|
P:HEM502
|
4.3
|
53.5
|
1.0
|
|
C3D
|
P:HEM502
|
4.3
|
60.6
|
1.0
|
|
C3A
|
P:HEM502
|
4.3
|
51.6
|
1.0
|
|
C2A
|
P:HEM502
|
4.3
|
46.3
|
1.0
|
|
Iron binding site 8 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 8 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
Q:Fe501
b:70.0
occ:1.00
|
FE
|
Q:HEC501
|
0.0
|
70.0
|
1.0
|
|
NC
|
Q:HEC501
|
1.9
|
63.7
|
1.0
|
|
ND
|
Q:HEC501
|
1.9
|
48.5
|
1.0
|
|
NB
|
Q:HEC501
|
1.9
|
51.7
|
1.0
|
|
NA
|
Q:HEC501
|
2.0
|
58.0
|
1.0
|
|
NE2
|
Q:HIS41
|
2.0
|
77.1
|
1.0
|
|
SD
|
Q:MET160
|
2.2
|
81.5
|
1.0
|
|
C1D
|
Q:HEC501
|
2.9
|
53.8
|
1.0
|
|
C4C
|
Q:HEC501
|
2.9
|
61.5
|
1.0
|
|
CD2
|
Q:HIS41
|
2.9
|
77.8
|
1.0
|
|
C1C
|
Q:HEC501
|
3.0
|
69.0
|
1.0
|
|
C1B
|
Q:HEC501
|
3.0
|
51.5
|
1.0
|
|
C4B
|
Q:HEC501
|
3.0
|
59.6
|
1.0
|
|
C4D
|
Q:HEC501
|
3.0
|
57.0
|
1.0
|
|
C4A
|
Q:HEC501
|
3.0
|
59.4
|
1.0
|
|
CE1
|
Q:HIS41
|
3.0
|
76.3
|
1.0
|
|
C1A
|
Q:HEC501
|
3.1
|
52.5
|
1.0
|
|
CHD
|
Q:HEC501
|
3.3
|
59.0
|
1.0
|
|
CHC
|
Q:HEC501
|
3.3
|
64.3
|
1.0
|
|
CHB
|
Q:HEC501
|
3.4
|
51.8
|
1.0
|
|
CHA
|
Q:HEC501
|
3.4
|
61.3
|
1.0
|
|
CE
|
Q:MET160
|
3.5
|
74.4
|
1.0
|
|
CG
|
Q:MET160
|
3.6
|
78.5
|
1.0
|
|
CG
|
Q:HIS41
|
4.1
|
75.7
|
1.0
|
|
ND1
|
Q:HIS41
|
4.1
|
73.2
|
1.0
|
|
C3C
|
Q:HEC501
|
4.2
|
74.4
|
1.0
|
|
C2D
|
Q:HEC501
|
4.2
|
51.0
|
1.0
|
|
C2B
|
Q:HEC501
|
4.2
|
57.1
|
1.0
|
|
C2C
|
Q:HEC501
|
4.2
|
71.8
|
1.0
|
|
C3B
|
Q:HEC501
|
4.2
|
64.1
|
1.0
|
|
C3D
|
Q:HEC501
|
4.2
|
54.3
|
1.0
|
|
C3A
|
Q:HEC501
|
4.3
|
60.9
|
1.0
|
|
CB
|
Q:MET160
|
4.3
|
85.8
|
1.0
|
|
C2A
|
Q:HEC501
|
4.3
|
56.9
|
1.0
|
|
Iron binding site 9 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 9 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 9 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
R:Fe501
b:88.5
occ:0.97
|
FE1
|
R:FES501
|
0.0
|
88.5
|
1.0
|
|
S1
|
R:FES501
|
2.2
|
94.6
|
1.0
|
|
S2
|
R:FES501
|
2.2
|
91.4
|
1.0
|
|
SG
|
R:CYS158
|
2.2
|
0.9
|
1.0
|
|
SG
|
R:CYS139
|
2.3
|
79.3
|
1.0
|
|
FE2
|
R:FES501
|
2.7
|
79.0
|
1.0
|
|
CB
|
R:CYS139
|
3.0
|
72.4
|
1.0
|
|
CB
|
R:CYS158
|
3.1
|
1.0
|
1.0
|
|
CB
|
R:HIS141
|
3.9
|
79.7
|
1.0
|
|
CB
|
R:CYS160
|
4.2
|
97.4
|
1.0
|
|
CB
|
R:CYS144
|
4.2
|
96.1
|
1.0
|
|
CB
|
R:SER163
|
4.3
|
0.8
|
1.0
|
|
ND1
|
R:HIS141
|
4.4
|
80.9
|
1.0
|
|
OG
|
R:SER163
|
4.4
|
92.0
|
1.0
|
|
CA
|
R:CYS158
|
4.5
|
0.9
|
1.0
|
|
ND1
|
R:HIS161
|
4.5
|
87.1
|
1.0
|
|
CA
|
R:CYS139
|
4.5
|
79.5
|
1.0
|
|
O
|
R:CYS158
|
4.6
|
99.4
|
1.0
|
|
N
|
R:HIS161
|
4.7
|
98.2
|
1.0
|
|
CG
|
R:HIS141
|
4.7
|
73.6
|
1.0
|
|
N
|
R:LEU142
|
4.7
|
86.5
|
1.0
|
|
C
|
R:CYS158
|
4.8
|
0.3
|
1.0
|
|
N
|
R:CYS144
|
4.8
|
90.9
|
1.0
|
|
N
|
R:HIS141
|
4.9
|
84.0
|
1.0
|
|
SG
|
R:CYS144
|
5.0
|
1.0
|
1.0
|
|
CA
|
R:HIS141
|
5.0
|
85.1
|
1.0
|
|
N
|
R:CYS160
|
5.0
|
1.0
|
1.0
|
|
Iron binding site 10 out
of 10 in 3tgu
Go back to
Iron Binding Sites List in 3tgu
Iron binding site 10 out
of 10 in the Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 10 of Cytochrome BC1 Complex From Chicken with Pfvs-Designed Moa Inhibitor Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
R:Fe501
b:79.0
occ:0.97
|
FE2
|
R:FES501
|
0.0
|
79.0
|
1.0
|
|
ND1
|
R:HIS161
|
2.1
|
87.1
|
1.0
|
|
ND1
|
R:HIS141
|
2.1
|
80.9
|
1.0
|
|
S2
|
R:FES501
|
2.2
|
91.4
|
1.0
|
|
S1
|
R:FES501
|
2.2
|
94.6
|
1.0
|
|
FE1
|
R:FES501
|
2.7
|
88.5
|
1.0
|
|
CG
|
R:HIS161
|
3.1
|
92.4
|
1.0
|
|
CG
|
R:HIS141
|
3.1
|
73.6
|
1.0
|
|
CE1
|
R:HIS161
|
3.2
|
93.1
|
1.0
|
|
CE1
|
R:HIS141
|
3.2
|
76.3
|
1.0
|
|
CB
|
R:HIS141
|
3.3
|
79.7
|
1.0
|
|
CB
|
R:HIS161
|
3.3
|
96.5
|
1.0
|
|
N
|
R:HIS161
|
3.8
|
98.2
|
1.0
|
|
CB
|
R:CYS160
|
4.0
|
97.4
|
1.0
|
|
CA
|
R:HIS161
|
4.1
|
98.8
|
1.0
|
|
N
|
R:LEU142
|
4.1
|
86.5
|
1.0
|
|
CD2
|
R:HIS161
|
4.2
|
88.7
|
1.0
|
|
NE2
|
R:HIS161
|
4.2
|
91.1
|
1.0
|
|
CD2
|
R:HIS141
|
4.2
|
69.3
|
1.0
|
|
NE2
|
R:HIS141
|
4.3
|
74.0
|
1.0
|
|
C
|
R:CYS160
|
4.4
|
97.6
|
1.0
|
|
SG
|
R:CYS139
|
4.4
|
79.3
|
1.0
|
|
SG
|
R:CYS158
|
4.4
|
0.9
|
1.0
|
|
CB
|
R:LEU142
|
4.6
|
71.8
|
1.0
|
|
CA
|
R:HIS141
|
4.6
|
85.1
|
1.0
|
|
CG
|
R:PRO175
|
4.7
|
91.5
|
1.0
|
|
CA
|
R:CYS160
|
4.8
|
98.2
|
1.0
|
|
C
|
R:HIS141
|
4.8
|
86.5
|
1.0
|
|
C
|
R:HIS161
|
4.8
|
0.7
|
1.0
|
|
OG
|
R:SER163
|
4.9
|
92.0
|
1.0
|
|
CA
|
R:LEU142
|
4.9
|
82.5
|
1.0
|
|
CG
|
R:LEU142
|
4.9
|
61.3
|
1.0
|
|
Reference:
G.F.Hao,
F.Wang,
H.Li,
X.L.Zhu,
W.C.Yang,
L.S.Huang,
J.W.Wu,
E.A.Berry,
G.F.Yang.
Computational Discovery of Picomolar Q(O) Site Inhibitors of Cytochrome BC1 Complex. J.Am.Chem.Soc. V. 134 11168 2012.
ISSN: ISSN 0002-7863
PubMed: 22690928
DOI: 10.1021/JA3001908
Page generated: Sun Aug 4 20:28:31 2024
|
