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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:

Chlorine (Cl) 1 atom
Fluorine (F) 3 atoms

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

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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

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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

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