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Fluorine in PDB 6haw: Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7

Enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7

All present enzymatic activity of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7:
1.10.2.2;

Protein crystallography data

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7, PDB code: 6haw was solved by K.Amporndanai, W.D.Hong, P.M.O'neill, 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) 92.10 / 3.45
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 212.690, 212.690, 347.066, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 24.2

Other elements in 6haw:

The structure of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7 also contains other interesting chemical elements:

Iron (Fe) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7 (pdb code 6haw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7, PDB code: 6haw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6haw

Go back to Fluorine Binding Sites List in 6haw
Fluorine binding site 1 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F406

b:0.6
occ:1.00
F2 C:FX2406 0.0 0.6 1.0
C20 C:FX2406 1.3 0.3 1.0
F1 C:FX2406 2.2 0.2 1.0
F C:FX2406 2.2 0.6 1.0
O2 C:FX2406 2.3 0.3 1.0
C17 C:FX2406 3.1 0.9 1.0
C16 C:FX2406 3.2 0.7 1.0
C18 C:FX2406 4.4 0.9 1.0
C15 C:FX2406 4.5 0.1 1.0

Fluorine binding site 2 out of 3 in 6haw

Go back to Fluorine Binding Sites List in 6haw
Fluorine binding site 2 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F406

b:0.6
occ:1.00
F C:FX2406 0.0 0.6 1.0
C20 C:FX2406 1.3 0.3 1.0
F2 C:FX2406 2.2 0.6 1.0
F1 C:FX2406 2.2 0.2 1.0
O2 C:FX2406 2.3 0.3 1.0
C17 C:FX2406 2.8 0.9 1.0
C16 C:FX2406 2.9 0.7 1.0
C18 C:FX2406 4.1 0.9 1.0
C15 C:FX2406 4.1 0.1 1.0

Fluorine binding site 3 out of 3 in 6haw

Go back to Fluorine Binding Sites List in 6haw
Fluorine binding site 3 out of 3 in the Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Bovine Cytochrome BC1 in Complex with 2-Pyrazolyl Quinolone Inhibitor WDH2G7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F406

b:0.2
occ:1.00
F1 C:FX2406 0.0 0.2 1.0
C20 C:FX2406 1.3 0.3 1.0
F2 C:FX2406 2.2 0.6 1.0
F C:FX2406 2.2 0.6 1.0
O2 C:FX2406 2.2 0.3 1.0
C17 C:FX2406 3.5 0.9 1.0
C16 C:FX2406 4.2 0.7 1.0
C18 C:FX2406 4.5 0.9 1.0

Reference:

W.David Hong, S.C.Leung, K.Amporndanai, J.Davies, R.S.Priestley, G.L.Nixon, N.G.Berry, S.Samar Hasnain, S.Antonyuk, S.A.Ward, G.A.Biagini, P.M.O'neill. Potent Antimalarial 2-Pyrazolyl QUINOLONEBC1(Qi) Inhibitors with Improved Drug-Like Properties. Acs Med Chem Lett V. 9 1205 2018.
ISSN: ISSN 1948-5875
PubMed: 30613327
DOI: 10.1021/ACSMEDCHEMLETT.8B00371
Page generated: Thu Aug 1 20:57:05 2024

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