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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:

Fluorine (F) 3 atoms

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

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