Fluorine in PDB 4yxd: Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil

All present enzymatic activity of Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil:
1.3.5.1;

The structure of Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil, PDB code: 4yxd was solved by S.Harada, T.Shiba, D.Sato, A.Yamamoto, M.Nagahama, A.Yone, D.K.Inaoka, K.Sakamoto, M.Inoue, T.Honma, K.Kita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.366, 83.746, 292.625, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.8

The structure of Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil also contains other interesting chemical elements:

Iron

(Fe)

10 atoms

The binding sites of Fluorine atom in the Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil (pdb code 4yxd). 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 Porcine Heart Mitochondrial Complex II Bound with Flutolanil, PDB code: 4yxd:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil


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 Porcine Heart Mitochondrial Complex II Bound with Flutolanil within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:73.1 occ:1.00 F1 C:FTN302 0.0 73.1 1.0 C1 C:FTN302 1.3 72.2 1.0 F2 C:FTN302 2.1 80.9 1.0 F3 C:FTN302 2.2 69.7 1.0 C2 C:FTN302 2.3 69.5 1.0 O1 C:FTN302 2.4 73.2 1.0 C8 C:FTN302 2.7 75.9 1.0 C3 C:FTN302 2.8 72.0 1.0 NE1 B:TRP173 3.0 76.2 1.0 CD1 B:TRP173 3.1 73.2 1.0 CB B:PRO169 3.5 60.4 1.0 O B:PRO169 3.5 63.0 1.0 C7 C:FTN302 3.6 66.8 1.0 C B:PRO169 3.6 59.8 1.0 N C:FTN302 3.7 75.7 1.0 N B:SER170 3.9 59.8 1.0 OH D:TYR91 4.2 73.2 1.0 CA B:PRO169 4.2 59.6 1.0 C4 C:FTN302 4.2 70.8 1.0 CE2 D:TYR91 4.2 74.5 1.0 CE2 B:TRP173 4.3 76.0 1.0 CA B:SER170 4.4 60.2 1.0 CG B:TRP173 4.4 70.0 1.0 C9 C:FTN302 4.5 83.9 1.0 OG B:SER170 4.6 61.1 1.0 CD1 B:ILE218 4.6 67.0 1.0 CZ D:TYR91 4.7 74.3 1.0 C6 C:FTN302 4.8 66.7 1.0 OD2 D:ASP90 4.8 76.4 1.0 CG B:PRO169 4.9 61.7 1.0 C14 C:FTN302 4.9 87.2 1.0 NH1 C:ARG46 5.0 61.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil


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 Porcine Heart Mitochondrial Complex II Bound with Flutolanil within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:80.9 occ:1.00 F2 C:FTN302 0.0 80.9 1.0 C1 C:FTN302 1.3 72.2 1.0 F1 C:FTN302 2.1 73.1 1.0 F3 C:FTN302 2.2 69.7 1.0 C2 C:FTN302 2.3 69.5 1.0 OD2 D:ASP90 2.9 76.4 1.0 C7 C:FTN302 3.1 66.8 1.0 NH1 C:ARG46 3.2 61.6 1.0 CE2 D:TYR91 3.3 74.5 1.0 C3 C:FTN302 3.4 72.0 1.0 CG D:ASP90 3.4 78.1 1.0 O1 C:FTN302 3.4 73.2 1.0 OH D:TYR91 3.5 73.2 1.0 CZ D:TYR91 3.7 74.3 1.0 CB D:ASP90 3.7 74.7 1.0 C8 C:FTN302 3.8 75.9 1.0 CD1 B:TRP173 3.9 73.2 1.0 CZ C:ARG46 4.0 62.4 1.0 OD1 D:ASP90 4.2 82.9 1.0 NE1 B:TRP173 4.3 76.2 1.0 CD2 D:TYR91 4.3 75.5 1.0 C6 C:FTN302 4.3 66.7 1.0 NH2 C:ARG46 4.3 61.0 1.0 CD2 B:HIS216 4.5 75.8 1.0 C4 C:FTN302 4.5 70.8 1.0 OG B:SER170 4.6 61.1 1.0 CE1 D:TYR91 4.8 73.1 1.0 C5 C:FTN302 4.9 66.6 1.0 NE C:ARG46 5.0 64.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Porcine Heart Mitochondrial Complex II Bound with Flutolanil


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 Porcine Heart Mitochondrial Complex II Bound with Flutolanil within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:69.7 occ:1.00 F3 C:FTN302 0.0 69.7 1.0 C1 C:FTN302 1.3 72.2 1.0 F1 C:FTN302 2.2 73.1 1.0 F2 C:FTN302 2.2 80.9 1.0 C2 C:FTN302 2.3 69.5 1.0 C7 C:FTN302 2.7 66.8 1.0 OG B:SER170 2.9 61.1 1.0 CD2 B:HIS216 3.6 75.8 1.0 C3 C:FTN302 3.6 72.0 1.0 OD2 D:ASP90 3.7 76.4 1.0 CA B:SER170 3.7 60.2 1.0 N B:SER170 3.8 59.8 1.0 CB B:SER170 3.8 60.3 1.0 CD1 B:ILE218 3.9 67.0 1.0 C6 C:FTN302 4.1 66.7 1.0 C B:PRO169 4.2 59.8 1.0 CG D:ASP90 4.3 78.1 1.0 C8 C:FTN302 4.3 75.9 1.0 O1 C:FTN302 4.3 73.2 1.0 O B:PRO169 4.4 63.0 1.0 NE2 B:HIS216 4.5 73.3 1.0 CG B:HIS216 4.6 75.3 1.0 CB B:PRO169 4.6 60.4 1.0 OD1 D:ASP90 4.6 82.9 1.0 O B:ARG214 4.6 64.9 1.0 CD1 B:TRP173 4.7 73.2 1.0 C4 C:FTN302 4.7 70.8 1.0 NH1 C:ARG46 4.8 61.6 1.0 CB B:HIS216 4.9 69.0 1.0 C5 C:FTN302 4.9 66.6 1.0 NE1 B:TRP173 5.0 76.2 1.0

D.K.Inaoka, T.Shiba, D.Sato, E.O.Balogun, T.Sasaki, M.Nagahama, M.Oda, S.Matsuoka, J.Ohmori, T.Honma, M.Inoue, K.Kita, S.Harada. Structural Insights Into the Molecular Design of Flutolanil Derivatives Targeted For Fumarate Respiration of Parasite Mitochondria Int J Mol Sci V. 16 15287 2015.
ISSN: ESSN 1422-0067
PubMed: 26198225
DOI: 10.3390/IJMS160715287