Fluorine in PDB 5mrm: Arabidopsis Thaliana Ispd in Complex with Isoxazole (4)

All present enzymatic activity of Arabidopsis Thaliana Ispd in Complex with Isoxazole (4):
2.7.7.60;

The structure of Arabidopsis Thaliana Ispd in Complex with Isoxazole (4), PDB code: 5mrm was solved by A.Schwab, B.Illarionov, A.Frank, A.Kunfermann, M.Seet, A.Bacher, M.Witschel, M.Fischer, M.Groll, F.Diederich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.80
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	74.030, 74.030, 223.910, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 22.9

The structure of Arabidopsis Thaliana Ispd in Complex with Isoxazole (4) also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Cadmium	(Cd)	3 atoms
Bromine	(Br)	2 atoms

The binding sites of Fluorine atom in the Arabidopsis Thaliana Ispd in Complex with Isoxazole (4) (pdb code 5mrm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Arabidopsis Thaliana Ispd in Complex with Isoxazole (4), PDB code: 5mrm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Arabidopsis Thaliana Ispd in Complex with Isoxazole (4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Arabidopsis Thaliana Ispd in Complex with Isoxazole (4) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:54.8 occ:1.00 F12 A:Q9T401 0.0 54.8 1.0 C9 A:Q9T401 1.3 52.5 1.0 F10 A:Q9T401 2.2 56.0 1.0 F11 A:Q9T401 2.2 52.4 1.0 C8 A:Q9T401 2.3 50.8 1.0 C7 A:Q9T401 2.8 48.0 1.0 O A:HOH555 3.1 53.5 1.0 O A:HOH601 3.2 61.5 1.0 CB A:GLN158 3.4 66.6 1.0 N13 A:Q9T401 3.5 48.9 1.0 CB A:SER264 3.8 49.8 1.0 CA A:GLN158 3.9 61.4 1.0 CG1 A:ILE265 4.1 53.3 1.0 C6 A:Q9T401 4.1 44.4 1.0 O14 A:Q9T401 4.4 44.0 1.0 N A:GLN158 4.4 57.2 1.0 OG A:SER264 4.6 52.5 1.0 NH2 A:ARG157 4.6 58.7 1.0 CG A:GLN158 4.6 73.3 1.0 CD1 A:ILE265 4.7 55.7 1.0 N A:ILE265 4.7 46.0 1.0 OE1 A:GLN158 4.7 76.6 1.0 CA A:SER264 4.8 47.5 1.0 O A:HOH529 4.8 57.7 1.0

Fluorine binding site 2 out of 3 in the Arabidopsis Thaliana Ispd in Complex with Isoxazole (4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Arabidopsis Thaliana Ispd in Complex with Isoxazole (4) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:52.4 occ:1.00 F11 A:Q9T401 0.0 52.4 1.0 C9 A:Q9T401 1.4 52.5 1.0 F10 A:Q9T401 2.2 56.0 1.0 F12 A:Q9T401 2.2 54.8 1.0 C8 A:Q9T401 2.3 50.8 1.0 N13 A:Q9T401 2.7 48.9 1.0 CA A:GLN158 3.4 61.4 1.0 CB A:GLN158 3.4 66.6 1.0 CB A:VAL161 3.5 45.7 1.0 CZ A:PHE249 3.6 43.9 1.0 C7 A:Q9T401 3.6 48.0 1.0 CG1 A:VAL161 3.6 45.2 1.0 CG2 A:VAL161 3.7 45.8 1.0 CD1 A:ILE265 4.0 55.7 1.0 O14 A:Q9T401 4.0 44.0 1.0 O A:GLN158 4.0 45.4 1.0 CG1 A:ILE265 4.1 53.3 1.0 CE1 A:PHE249 4.2 44.9 1.0 C A:GLN158 4.2 54.7 1.0 CE2 A:PHE249 4.4 44.8 1.0 C6 A:Q9T401 4.4 44.4 1.0 N A:GLN158 4.4 57.2 1.0 O A:HOH555 4.5 53.5 1.0 CD1 A:LEU245 4.9 40.2 1.0 CA A:VAL161 4.9 48.3 1.0 O A:ARG157 4.9 56.4 1.0 CG A:GLN158 4.9 73.3 1.0

Fluorine binding site 3 out of 3 in the Arabidopsis Thaliana Ispd in Complex with Isoxazole (4)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Arabidopsis Thaliana Ispd in Complex with Isoxazole (4) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:56.0 occ:1.00 F10 A:Q9T401 0.0 56.0 1.0 C9 A:Q9T401 1.3 52.5 1.0 F12 A:Q9T401 2.2 54.8 1.0 F11 A:Q9T401 2.2 52.4 1.0 C8 A:Q9T401 2.3 50.8 1.0 NH2 A:ARG157 3.0 58.7 1.0 N13 A:Q9T401 3.2 48.9 1.0 C7 A:Q9T401 3.3 48.0 1.0 CG2 A:VAL161 3.3 45.8 1.0 CA A:GLN158 3.5 61.4 1.0 N A:GLN158 3.8 57.2 1.0 CG A:ARG157 3.9 67.2 1.0 CB A:GLN158 3.9 66.6 1.0 CB A:VAL161 4.0 45.7 1.0 C A:ARG157 4.0 58.4 1.0 O A:ARG157 4.1 56.4 1.0 CZ A:ARG157 4.1 62.5 1.0 O14 A:Q9T401 4.2 44.0 1.0 C6 A:Q9T401 4.3 44.4 1.0 CD A:ARG157 4.4 66.7 1.0 CB A:ARG157 4.5 67.0 1.0 CG1 A:VAL161 4.5 45.2 1.0 O A:HOH601 4.6 61.5 1.0 NE A:ARG157 4.7 65.0 1.0 C A:GLN158 4.8 54.7 1.0 CA A:ARG157 5.0 65.3 1.0 O A:GLN158 5.0 45.4 1.0

A.Schwab, B.Illarionov, A.Frank, A.Kunfermann, M.Seet, A.Bacher, M.C.Witschel, M.Fischer, M.Groll, F.Diederich. Mechanism of Allosteric Inhibition of the Enzyme Ispd By Three Different Classes of Ligands. Acs Chem. Biol. V. 12 2132 2017.
ISSN: ESSN 1554-8937
PubMed: 28686408
DOI: 10.1021/ACSCHEMBIO.7B00004