Iron in PDB 6zft: Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
Enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
All present enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68:
7.1.1.8;
Protein crystallography data
The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68, PDB code: 6zft
was solved by
K.Amporndanai,
P.M.O'neill,
W.D.Hong,
R.K.Amewu,
C.Pidathala,
N.G.Berry,
G.A.Biagini,
S.C.Leung,
S.S.Hasnain,
S.V.Antonyuk,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
60.92 /
3.30
|
Space group
|
P 65 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
212.36,
212.36,
345.914,
90,
90,
120
|
R / Rfree (%)
|
21.4 /
24.4
|
Other elements in 6zft:
The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68 also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
(pdb code 6zft). 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 Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68, PDB code: 6zft:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
Iron binding site 1 out
of 5 in 6zft
Go back to
Iron Binding Sites List in 6zft
Iron binding site 1 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
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 Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe402
b:77.5
occ:1.00
|
FE
|
C:HEM402
|
0.0
|
77.5
|
1.0
|
ND
|
C:HEM402
|
1.9
|
77.7
|
1.0
|
NA
|
C:HEM402
|
2.0
|
77.9
|
1.0
|
NC
|
C:HEM402
|
2.1
|
77.4
|
1.0
|
NB
|
C:HEM402
|
2.1
|
77.5
|
1.0
|
NE2
|
C:HIS182
|
2.2
|
75.7
|
1.0
|
NE2
|
C:HIS83
|
2.2
|
78.8
|
1.0
|
C4D
|
C:HEM402
|
2.9
|
77.9
|
1.0
|
C1D
|
C:HEM402
|
2.9
|
77.7
|
1.0
|
C1A
|
C:HEM402
|
2.9
|
78.1
|
1.0
|
C4C
|
C:HEM402
|
3.0
|
77.3
|
1.0
|
C4A
|
C:HEM402
|
3.0
|
78.0
|
1.0
|
C4B
|
C:HEM402
|
3.1
|
77.4
|
1.0
|
C1B
|
C:HEM402
|
3.1
|
77.7
|
1.0
|
CE1
|
C:HIS182
|
3.1
|
75.5
|
1.0
|
C1C
|
C:HEM402
|
3.1
|
77.3
|
1.0
|
CE1
|
C:HIS83
|
3.1
|
78.8
|
1.0
|
CD2
|
C:HIS83
|
3.2
|
79.3
|
1.0
|
CD2
|
C:HIS182
|
3.3
|
75.3
|
1.0
|
CHA
|
C:HEM402
|
3.3
|
78.1
|
1.0
|
CHD
|
C:HEM402
|
3.4
|
77.5
|
1.0
|
CHB
|
C:HEM402
|
3.5
|
77.9
|
1.0
|
CHC
|
C:HEM402
|
3.5
|
77.3
|
1.0
|
C2A
|
C:HEM402
|
4.2
|
78.4
|
1.0
|
C2D
|
C:HEM402
|
4.2
|
77.8
|
1.0
|
C3D
|
C:HEM402
|
4.2
|
78.0
|
1.0
|
C3A
|
C:HEM402
|
4.2
|
78.3
|
1.0
|
ND1
|
C:HIS182
|
4.2
|
75.2
|
1.0
|
ND1
|
C:HIS83
|
4.3
|
79.2
|
1.0
|
C3C
|
C:HEM402
|
4.3
|
77.2
|
1.0
|
C2C
|
C:HEM402
|
4.3
|
77.1
|
1.0
|
C2B
|
C:HEM402
|
4.3
|
77.5
|
1.0
|
C3B
|
C:HEM402
|
4.3
|
77.4
|
1.0
|
CG
|
C:HIS83
|
4.4
|
79.6
|
1.0
|
CG
|
C:HIS182
|
4.4
|
75.0
|
1.0
|
CA
|
C:GLY130
|
4.9
|
80.8
|
1.0
|
|
Iron binding site 2 out
of 5 in 6zft
Go back to
Iron Binding Sites List in 6zft
Iron binding site 2 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
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 Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe403
b:73.6
occ:1.00
|
FE
|
C:HEM403
|
0.0
|
73.6
|
1.0
|
ND
|
C:HEM403
|
1.9
|
73.6
|
1.0
|
NA
|
C:HEM403
|
2.0
|
73.6
|
1.0
|
NC
|
C:HEM403
|
2.1
|
73.7
|
1.0
|
NB
|
C:HEM403
|
2.1
|
73.7
|
1.0
|
NE2
|
C:HIS196
|
2.2
|
73.4
|
1.0
|
NE2
|
C:HIS97
|
2.2
|
73.9
|
1.0
|
C1D
|
C:HEM403
|
2.9
|
73.6
|
1.0
|
C4D
|
C:HEM403
|
2.9
|
73.6
|
1.0
|
C1A
|
C:HEM403
|
3.0
|
73.6
|
1.0
|
C4C
|
C:HEM403
|
3.0
|
73.7
|
1.0
|
C4B
|
C:HEM403
|
3.0
|
73.7
|
1.0
|
C1B
|
C:HEM403
|
3.1
|
73.7
|
1.0
|
C4A
|
C:HEM403
|
3.1
|
73.6
|
1.0
|
C1C
|
C:HEM403
|
3.1
|
73.7
|
1.0
|
CE1
|
C:HIS196
|
3.2
|
73.3
|
1.0
|
CE1
|
C:HIS97
|
3.2
|
74.0
|
1.0
|
CD2
|
C:HIS97
|
3.2
|
74.1
|
1.0
|
CD2
|
C:HIS196
|
3.2
|
73.3
|
1.0
|
CHD
|
C:HEM403
|
3.4
|
73.6
|
1.0
|
CHA
|
C:HEM403
|
3.4
|
73.6
|
1.0
|
CHC
|
C:HEM403
|
3.4
|
73.7
|
1.0
|
CHB
|
C:HEM403
|
3.5
|
73.6
|
1.0
|
C2D
|
C:HEM403
|
4.2
|
73.6
|
1.0
|
C3D
|
C:HEM403
|
4.2
|
73.6
|
1.0
|
C2A
|
C:HEM403
|
4.2
|
73.6
|
1.0
|
C3A
|
C:HEM403
|
4.2
|
73.7
|
1.0
|
C3C
|
C:HEM403
|
4.2
|
73.8
|
1.0
|
C2C
|
C:HEM403
|
4.3
|
73.8
|
1.0
|
ND1
|
C:HIS196
|
4.3
|
73.2
|
1.0
|
ND1
|
C:HIS97
|
4.3
|
74.2
|
1.0
|
C3B
|
C:HEM403
|
4.3
|
73.7
|
1.0
|
C2B
|
C:HEM403
|
4.3
|
73.7
|
1.0
|
CG
|
C:HIS196
|
4.3
|
73.2
|
1.0
|
CG
|
C:HIS97
|
4.3
|
74.2
|
1.0
|
NH2
|
C:ARG100
|
4.8
|
74.1
|
1.0
|
|
Iron binding site 3 out
of 5 in 6zft
Go back to
Iron Binding Sites List in 6zft
Iron binding site 3 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
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 Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:133.8
occ:1.00
|
FE
|
D:HEC501
|
0.0
|
133.8
|
1.0
|
NC
|
D:HEC501
|
2.1
|
133.6
|
1.0
|
NA
|
D:HEC501
|
2.1
|
131.0
|
1.0
|
NB
|
D:HEC501
|
2.1
|
130.8
|
1.0
|
NE2
|
D:HIS41
|
2.1
|
140.7
|
1.0
|
ND
|
D:HEC501
|
2.1
|
133.1
|
1.0
|
SD
|
D:MET160
|
2.4
|
142.1
|
1.0
|
CE1
|
D:HIS41
|
2.8
|
141.0
|
1.0
|
C1B
|
D:HEC501
|
3.1
|
130.1
|
1.0
|
C4A
|
D:HEC501
|
3.1
|
130.3
|
1.0
|
C4C
|
D:HEC501
|
3.1
|
134.6
|
1.0
|
C1C
|
D:HEC501
|
3.1
|
134.3
|
1.0
|
C4B
|
D:HEC501
|
3.1
|
131.3
|
1.0
|
C1A
|
D:HEC501
|
3.1
|
131.4
|
1.0
|
C1D
|
D:HEC501
|
3.1
|
133.6
|
1.0
|
C4D
|
D:HEC501
|
3.1
|
133.0
|
1.0
|
CD2
|
D:HIS41
|
3.3
|
141.9
|
1.0
|
CHB
|
D:HEC501
|
3.4
|
129.9
|
1.0
|
CHC
|
D:HEC501
|
3.5
|
133.2
|
1.0
|
CHD
|
D:HEC501
|
3.5
|
134.1
|
1.0
|
CHA
|
D:HEC501
|
3.5
|
132.0
|
1.0
|
CE
|
D:MET160
|
3.6
|
142.7
|
1.0
|
CG
|
D:MET160
|
3.9
|
142.9
|
1.0
|
ND1
|
D:HIS41
|
4.0
|
140.8
|
1.0
|
CG
|
D:HIS41
|
4.3
|
140.3
|
1.0
|
C3C
|
D:HEC501
|
4.4
|
135.9
|
1.0
|
C3B
|
D:HEC501
|
4.4
|
130.4
|
1.0
|
C2C
|
D:HEC501
|
4.4
|
135.9
|
1.0
|
C3A
|
D:HEC501
|
4.4
|
129.6
|
1.0
|
C2B
|
D:HEC501
|
4.4
|
130.2
|
1.0
|
C2A
|
D:HEC501
|
4.4
|
130.1
|
1.0
|
C2D
|
D:HEC501
|
4.4
|
134.0
|
1.0
|
C3D
|
D:HEC501
|
4.5
|
134.0
|
1.0
|
CB
|
D:MET160
|
4.6
|
142.6
|
1.0
|
|
Iron binding site 4 out
of 5 in 6zft
Go back to
Iron Binding Sites List in 6zft
Iron binding site 4 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
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 Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe201
b:220.5
occ:1.00
|
FE1
|
E:FES201
|
0.0
|
220.5
|
1.0
|
S2
|
E:FES201
|
2.2
|
217.1
|
1.0
|
S1
|
E:FES201
|
2.2
|
214.5
|
1.0
|
SG
|
E:CYS158
|
2.6
|
167.7
|
1.0
|
FE2
|
E:FES201
|
3.0
|
214.4
|
1.0
|
CB
|
E:CYS160
|
3.2
|
171.1
|
1.0
|
SG
|
E:CYS139
|
3.4
|
176.5
|
1.0
|
CB
|
E:CYS158
|
3.8
|
169.6
|
1.0
|
SG
|
E:CYS144
|
3.8
|
173.3
|
1.0
|
N
|
E:HIS161
|
3.9
|
175.2
|
1.0
|
CB
|
E:CYS139
|
4.1
|
175.6
|
1.0
|
SG
|
E:CYS160
|
4.1
|
168.9
|
1.0
|
CB
|
E:CYS144
|
4.2
|
170.4
|
1.0
|
ND1
|
E:HIS161
|
4.3
|
174.5
|
1.0
|
CB
|
E:HIS161
|
4.3
|
176.0
|
1.0
|
CA
|
E:CYS160
|
4.3
|
173.9
|
1.0
|
C
|
E:CYS160
|
4.5
|
174.0
|
1.0
|
N
|
E:CYS160
|
4.6
|
175.2
|
1.0
|
OG
|
E:SER163
|
4.6
|
178.6
|
1.0
|
CG
|
E:HIS161
|
4.7
|
175.9
|
1.0
|
CA
|
E:HIS161
|
4.7
|
177.7
|
1.0
|
CB
|
E:SER163
|
5.0
|
179.7
|
1.0
|
|
Iron binding site 5 out
of 5 in 6zft
Go back to
Iron Binding Sites List in 6zft
Iron binding site 5 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68
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 Cytochrome BC1 in Complex with Quinolone Inhibitor Ck-2-68 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe201
b:214.4
occ:1.00
|
FE2
|
E:FES201
|
0.0
|
214.4
|
1.0
|
S1
|
E:FES201
|
2.2
|
214.5
|
1.0
|
S2
|
E:FES201
|
2.2
|
217.1
|
1.0
|
ND1
|
E:HIS141
|
2.7
|
196.1
|
1.0
|
CG
|
E:HIS161
|
3.0
|
175.9
|
1.0
|
FE1
|
E:FES201
|
3.0
|
220.5
|
1.0
|
ND1
|
E:HIS161
|
3.1
|
174.5
|
1.0
|
CB
|
E:HIS161
|
3.1
|
176.0
|
1.0
|
CB
|
E:HIS141
|
3.2
|
190.6
|
1.0
|
CG
|
E:HIS141
|
3.3
|
193.9
|
1.0
|
CD2
|
E:HIS161
|
3.7
|
176.5
|
1.0
|
CE1
|
E:HIS141
|
3.8
|
197.2
|
1.0
|
CE1
|
E:HIS161
|
3.8
|
174.8
|
1.0
|
N
|
E:LEU142
|
4.1
|
196.4
|
1.0
|
NE2
|
E:HIS161
|
4.1
|
175.2
|
1.0
|
CG
|
E:PRO175
|
4.3
|
164.1
|
1.0
|
CB
|
E:LEU142
|
4.4
|
197.5
|
1.0
|
CA
|
E:HIS161
|
4.4
|
177.7
|
1.0
|
N
|
E:HIS161
|
4.5
|
175.2
|
1.0
|
CA
|
E:HIS141
|
4.5
|
188.6
|
1.0
|
CG
|
E:LEU142
|
4.5
|
195.0
|
1.0
|
CD2
|
E:HIS141
|
4.5
|
196.6
|
1.0
|
CD1
|
E:LEU142
|
4.6
|
194.4
|
1.0
|
C
|
E:HIS141
|
4.7
|
192.7
|
1.0
|
NE2
|
E:HIS141
|
4.7
|
197.4
|
1.0
|
CA
|
E:LEU142
|
4.8
|
196.0
|
1.0
|
OG
|
E:SER163
|
4.9
|
178.6
|
1.0
|
CB
|
E:CYS160
|
5.0
|
171.1
|
1.0
|
|
Reference:
K.Amporndanai,
P.M.O'neill,
W.D.Hong,
R.K.Amewu,
C.Pidathala,
N.Berry,
G.A.Biangini,
S.C.Leung,
S.S.Hasnain,
S.V.Antonyuk.
Targeting the Ubiquinol-Reduction (Qi) Site of the Mitochondrial Cytochrome BC1 Complex For the Development of Next Generation Quinolone Antimalarials To Be Published.
Page generated: Wed Aug 7 18:24:27 2024
|