Iron in PDB 6xvf: Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
Enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
All present enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021:
7.1.1.8;
Protein crystallography data
The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021, PDB code: 6xvf
was solved by
K.Amporndanai,
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)
|
90.88 /
3.50
|
Space group
|
P 65 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
209.869,
209.869,
342.418,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
21.7 /
23.2
|
Other elements in 6xvf:
The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021 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 Tetrahydro- Quinolone Inhibitor JAG021
(pdb code 6xvf). 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 Tetrahydro- Quinolone Inhibitor JAG021, PDB code: 6xvf:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
Iron binding site 1 out
of 5 in 6xvf
Go back to
Iron Binding Sites List in 6xvf
Iron binding site 1 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
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 Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe401
b:1.0
occ:1.00
|
FE
|
C:HEM401
|
0.0
|
1.0
|
1.0
|
ND
|
C:HEM401
|
1.9
|
0.9
|
1.0
|
NA
|
C:HEM401
|
2.0
|
0.3
|
1.0
|
NC
|
C:HEM401
|
2.1
|
0.3
|
1.0
|
NB
|
C:HEM401
|
2.1
|
0.9
|
1.0
|
NE2
|
C:HIS83
|
2.2
|
0.1
|
1.0
|
NE2
|
C:HIS182
|
2.2
|
1.0
|
1.0
|
C4D
|
C:HEM401
|
2.9
|
0.8
|
1.0
|
C1D
|
C:HEM401
|
2.9
|
0.2
|
1.0
|
C1A
|
C:HEM401
|
2.9
|
0.5
|
1.0
|
C4C
|
C:HEM401
|
3.0
|
0.9
|
1.0
|
C4A
|
C:HEM401
|
3.0
|
0.5
|
1.0
|
C1B
|
C:HEM401
|
3.1
|
0.3
|
1.0
|
CE1
|
C:HIS182
|
3.1
|
0.4
|
1.0
|
CE1
|
C:HIS83
|
3.1
|
0.2
|
1.0
|
C4B
|
C:HEM401
|
3.1
|
0.8
|
1.0
|
C1C
|
C:HEM401
|
3.1
|
0.1
|
1.0
|
CD2
|
C:HIS83
|
3.2
|
0.1
|
1.0
|
CD2
|
C:HIS182
|
3.3
|
0.6
|
1.0
|
CHA
|
C:HEM401
|
3.3
|
0.2
|
1.0
|
CHD
|
C:HEM401
|
3.4
|
0.9
|
1.0
|
CHB
|
C:HEM401
|
3.5
|
0.1
|
1.0
|
CHC
|
C:HEM401
|
3.5
|
0.8
|
1.0
|
C2A
|
C:HEM401
|
4.2
|
0.1
|
1.0
|
C3D
|
C:HEM401
|
4.2
|
0.2
|
1.0
|
C2D
|
C:HEM401
|
4.2
|
0.8
|
1.0
|
C3A
|
C:HEM401
|
4.2
|
0.4
|
1.0
|
ND1
|
C:HIS83
|
4.2
|
0.1
|
1.0
|
ND1
|
C:HIS182
|
4.2
|
0.6
|
1.0
|
C3C
|
C:HEM401
|
4.3
|
0.7
|
1.0
|
C2C
|
C:HEM401
|
4.3
|
0.3
|
1.0
|
C2B
|
C:HEM401
|
4.3
|
0.7
|
1.0
|
CG
|
C:HIS83
|
4.3
|
0.2
|
1.0
|
C3B
|
C:HEM401
|
4.4
|
0.6
|
1.0
|
CG
|
C:HIS182
|
4.4
|
0.5
|
1.0
|
CA
|
C:GLY130
|
4.9
|
0.3
|
1.0
|
|
Iron binding site 2 out
of 5 in 6xvf
Go back to
Iron Binding Sites List in 6xvf
Iron binding site 2 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
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 Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe402
b:0.1
occ:1.00
|
FE
|
C:HEM402
|
0.0
|
0.1
|
1.0
|
ND
|
C:HEM402
|
1.9
|
0.7
|
1.0
|
NA
|
C:HEM402
|
2.0
|
0.3
|
1.0
|
NC
|
C:HEM402
|
2.1
|
0.5
|
1.0
|
NB
|
C:HEM402
|
2.1
|
0.2
|
1.0
|
NE2
|
C:HIS196
|
2.2
|
0.9
|
1.0
|
NE2
|
C:HIS97
|
2.2
|
0.4
|
1.0
|
C4D
|
C:HEM402
|
2.9
|
0.9
|
1.0
|
C1D
|
C:HEM402
|
2.9
|
1.0
|
1.0
|
C1A
|
C:HEM402
|
3.0
|
0.6
|
1.0
|
C4A
|
C:HEM402
|
3.0
|
0.4
|
1.0
|
C4C
|
C:HEM402
|
3.0
|
0.8
|
1.0
|
C4B
|
C:HEM402
|
3.1
|
0.4
|
1.0
|
CE1
|
C:HIS97
|
3.1
|
0.9
|
1.0
|
C1B
|
C:HEM402
|
3.1
|
0.2
|
1.0
|
CD2
|
C:HIS196
|
3.1
|
0.5
|
1.0
|
C1C
|
C:HEM402
|
3.1
|
0.8
|
1.0
|
CE1
|
C:HIS196
|
3.2
|
0.6
|
1.0
|
CD2
|
C:HIS97
|
3.2
|
0.2
|
1.0
|
CHA
|
C:HEM402
|
3.3
|
0.7
|
1.0
|
CHD
|
C:HEM402
|
3.4
|
0.9
|
1.0
|
CHB
|
C:HEM402
|
3.5
|
0.5
|
1.0
|
CHC
|
C:HEM402
|
3.5
|
0.8
|
1.0
|
C2A
|
C:HEM402
|
4.2
|
0.7
|
1.0
|
C2D
|
C:HEM402
|
4.2
|
0.0
|
1.0
|
C3D
|
C:HEM402
|
4.2
|
0.8
|
1.0
|
C3A
|
C:HEM402
|
4.2
|
0.5
|
1.0
|
ND1
|
C:HIS97
|
4.2
|
0.2
|
1.0
|
CG
|
C:HIS196
|
4.3
|
0.3
|
1.0
|
C3C
|
C:HEM402
|
4.3
|
0.2
|
1.0
|
ND1
|
C:HIS196
|
4.3
|
0.1
|
1.0
|
C2C
|
C:HEM402
|
4.3
|
0.1
|
1.0
|
CG
|
C:HIS97
|
4.3
|
0.4
|
1.0
|
C2B
|
C:HEM402
|
4.3
|
0.0
|
1.0
|
C3B
|
C:HEM402
|
4.3
|
0.2
|
1.0
|
NH2
|
C:ARG100
|
5.0
|
0.1
|
1.0
|
|
Iron binding site 3 out
of 5 in 6xvf
Go back to
Iron Binding Sites List in 6xvf
Iron binding site 3 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
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 Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:0.5
occ:1.00
|
FE
|
D:HEC501
|
0.0
|
0.5
|
1.0
|
NE2
|
D:HIS41
|
2.1
|
0.0
|
1.0
|
NC
|
D:HEC501
|
2.1
|
0.1
|
1.0
|
NB
|
D:HEC501
|
2.1
|
0.7
|
1.0
|
NA
|
D:HEC501
|
2.1
|
0.2
|
1.0
|
ND
|
D:HEC501
|
2.1
|
0.3
|
1.0
|
SD
|
D:MET160
|
2.4
|
0.3
|
1.0
|
CE1
|
D:HIS41
|
2.8
|
0.0
|
1.0
|
C4C
|
D:HEC501
|
3.1
|
0.4
|
1.0
|
C1C
|
D:HEC501
|
3.1
|
0.1
|
1.0
|
C4B
|
D:HEC501
|
3.1
|
0.5
|
1.0
|
C1B
|
D:HEC501
|
3.1
|
0.1
|
1.0
|
C4A
|
D:HEC501
|
3.1
|
0.0
|
1.0
|
C1D
|
D:HEC501
|
3.1
|
0.0
|
1.0
|
C1A
|
D:HEC501
|
3.1
|
0.8
|
1.0
|
C4D
|
D:HEC501
|
3.1
|
0.6
|
1.0
|
CD2
|
D:HIS41
|
3.2
|
0.8
|
1.0
|
CHC
|
D:HEC501
|
3.4
|
0.4
|
1.0
|
CHB
|
D:HEC501
|
3.5
|
0.5
|
1.0
|
CHD
|
D:HEC501
|
3.5
|
0.1
|
1.0
|
CHA
|
D:HEC501
|
3.5
|
0.7
|
1.0
|
CE
|
D:MET160
|
3.7
|
0.3
|
1.0
|
CG
|
D:MET160
|
3.7
|
0.5
|
1.0
|
ND1
|
D:HIS41
|
4.0
|
0.1
|
1.0
|
CG
|
D:HIS41
|
4.3
|
0.3
|
1.0
|
CB
|
D:MET160
|
4.4
|
0.2
|
1.0
|
C3C
|
D:HEC501
|
4.4
|
0.8
|
1.0
|
C3B
|
D:HEC501
|
4.4
|
0.0
|
1.0
|
C2C
|
D:HEC501
|
4.4
|
0.3
|
1.0
|
C2B
|
D:HEC501
|
4.5
|
0.8
|
1.0
|
C3A
|
D:HEC501
|
4.5
|
0.6
|
1.0
|
C2D
|
D:HEC501
|
4.5
|
0.6
|
1.0
|
C2A
|
D:HEC501
|
4.5
|
0.6
|
1.0
|
C3D
|
D:HEC501
|
4.5
|
0.5
|
1.0
|
|
Iron binding site 4 out
of 5 in 6xvf
Go back to
Iron Binding Sites List in 6xvf
Iron binding site 4 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
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 Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe201
b:0.6
occ:1.00
|
FE1
|
E:FES201
|
0.0
|
0.6
|
1.0
|
S1
|
E:FES201
|
2.2
|
0.7
|
1.0
|
S2
|
E:FES201
|
2.2
|
0.4
|
1.0
|
SG
|
E:CYS158
|
2.6
|
0.1
|
1.0
|
SG
|
E:CYS139
|
3.1
|
0.7
|
1.0
|
FE2
|
E:FES201
|
3.1
|
0.3
|
1.0
|
CB
|
E:CYS160
|
3.5
|
0.8
|
1.0
|
SG
|
E:CYS144
|
3.7
|
0.8
|
1.0
|
CB
|
E:CYS158
|
3.8
|
0.8
|
1.0
|
CB
|
E:CYS139
|
3.9
|
0.2
|
1.0
|
N
|
E:HIS161
|
4.1
|
0.6
|
1.0
|
SG
|
E:CYS160
|
4.2
|
0.6
|
1.0
|
CB
|
E:CYS144
|
4.3
|
0.1
|
1.0
|
CA
|
E:CYS160
|
4.5
|
0.9
|
1.0
|
ND1
|
E:HIS161
|
4.6
|
0.3
|
1.0
|
CB
|
E:HIS161
|
4.6
|
0.2
|
1.0
|
C
|
E:CYS160
|
4.8
|
0.1
|
1.0
|
N
|
E:CYS160
|
4.8
|
0.8
|
1.0
|
OG
|
E:SER163
|
4.8
|
0.1
|
1.0
|
CB
|
E:SER163
|
4.9
|
0.1
|
1.0
|
CA
|
E:HIS161
|
4.9
|
0.9
|
1.0
|
CB
|
E:HIS141
|
4.9
|
0.0
|
1.0
|
CG
|
E:HIS161
|
5.0
|
0.4
|
1.0
|
|
Iron binding site 5 out
of 5 in 6xvf
Go back to
Iron Binding Sites List in 6xvf
Iron binding site 5 out
of 5 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with Tetrahydro- Quinolone Inhibitor JAG021
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 Tetrahydro- Quinolone Inhibitor JAG021 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe201
b:0.3
occ:1.00
|
FE2
|
E:FES201
|
0.0
|
0.3
|
1.0
|
S1
|
E:FES201
|
2.2
|
0.7
|
1.0
|
S2
|
E:FES201
|
2.2
|
0.4
|
1.0
|
ND1
|
E:HIS141
|
2.8
|
0.6
|
1.0
|
CB
|
E:HIS161
|
3.0
|
0.2
|
1.0
|
CG
|
E:HIS161
|
3.0
|
0.4
|
1.0
|
FE1
|
E:FES201
|
3.1
|
0.6
|
1.0
|
ND1
|
E:HIS161
|
3.2
|
0.3
|
1.0
|
CB
|
E:HIS141
|
3.3
|
0.0
|
1.0
|
CG
|
E:HIS141
|
3.4
|
0.4
|
1.0
|
CD2
|
E:HIS161
|
3.8
|
1.0
|
1.0
|
CE1
|
E:HIS141
|
3.9
|
0.4
|
1.0
|
CE1
|
E:HIS161
|
3.9
|
0.2
|
1.0
|
CG
|
E:PRO175
|
4.0
|
0.7
|
1.0
|
N
|
E:LEU142
|
4.3
|
0.1
|
1.0
|
NE2
|
E:HIS161
|
4.3
|
0.3
|
1.0
|
CA
|
E:HIS161
|
4.3
|
0.9
|
1.0
|
N
|
E:HIS161
|
4.4
|
0.6
|
1.0
|
CA
|
E:HIS141
|
4.5
|
0.8
|
1.0
|
CD2
|
E:HIS141
|
4.6
|
0.6
|
1.0
|
CB
|
E:LEU142
|
4.6
|
0.4
|
1.0
|
CB
|
E:PRO175
|
4.6
|
1.0
|
1.0
|
CG
|
E:LEU142
|
4.7
|
0.5
|
1.0
|
C
|
E:HIS141
|
4.8
|
0.2
|
1.0
|
NE2
|
E:HIS141
|
4.8
|
0.0
|
1.0
|
CD1
|
E:LEU142
|
4.8
|
0.2
|
1.0
|
OG
|
E:SER163
|
4.9
|
0.1
|
1.0
|
|
Reference:
M.J.Mcphillie,
Y.Zhou,
M.R.Hickman,
J.A.Gordon,
C.R.Weber,
Q.Li,
P.J.Lee,
K.Amporndanai,
R.M.Johnson,
H.Darby,
S.Woods,
Z.H.Li,
R.S.Priestley,
K.D.Ristroph,
S.B.Biering,
K.El Bissati,
S.Hwang,
F.E.Hakim,
S.M.Dovgin,
J.D.Lykins,
L.Roberts,
K.Hargrave,
H.Cong,
A.P.Sinai,
S.P.Muench,
J.P.Dubey,
R.K.Prud'homme,
H.A.Lorenzi,
G.A.Biagini,
S.N.Moreno,
C.W.Roberts,
S.V.Antonyuk,
C.W.G.Fishwick,
R.Mcleod.
Potent Tetrahydroquinolone Eliminates Apicomplexan Parasites. Front Cell Infect Microbiol V. 10 203 2020.
ISSN: ESSN 2235-2988
PubMed: 32626661
DOI: 10.3389/FCIMB.2020.00203
Page generated: Wed Aug 7 15:42:32 2024
|