Fluorine in PDB 5or6: Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid

All present enzymatic activity of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid:
3.1.3.16;

The structure of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid, PDB code: 5or6 was solved by J.Freigang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.182, 65.663, 171.147, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 29

The structure of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid also contains other interesting chemical elements:

Manganese

(Mn)

3 atoms

The binding sites of Fluorine atom in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid (pdb code 5or6). 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 Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid, PDB code: 5or6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:27.7 occ:1.00 F20 A:A4K201 0.0 27.7 1.0 C6 A:A4K201 1.4 27.7 1.0 F22 A:A4K201 2.2 28.3 1.0 F21 A:A4K201 2.2 27.1 1.0 C3 A:A4K201 2.4 27.7 1.0 C2 A:A4K201 2.8 27.4 1.0 OH A:TYR120 3.2 20.8 1.0 CG2 A:VAL164 3.4 19.4 1.0 CE1 A:TYR120 3.5 21.3 1.0 CZ A:TYR120 3.5 21.4 1.0 O A:ALA160 3.5 23.4 1.0 CB A:ALA160 3.5 24.0 1.0 CA A:ALA160 3.6 23.9 1.0 C4 A:A4K201 3.7 28.0 1.0 C A:ALA160 4.0 23.6 1.0 CB A:VAL163 4.2 20.2 1.0 C1 A:A4K201 4.3 27.3 1.0 CG1 A:VAL163 4.3 20.0 1.0 CD1 A:TYR120 4.5 21.9 1.0 CE2 A:TYR120 4.5 21.6 1.0 N A:VAL164 4.6 20.0 1.0 O A:HOH307 4.7 13.7 1.0 CB A:VAL164 4.8 19.8 1.0 O12 A:A4K201 4.8 27.8 1.0 C5 A:A4K201 4.8 28.3 1.0 CG2 A:VAL163 4.9 19.9 1.0 N A:ALA160 5.0 24.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:27.1 occ:1.00 F21 A:A4K201 0.0 27.1 1.0 C6 A:A4K201 1.4 27.7 1.0 F22 A:A4K201 2.2 28.3 1.0 F20 A:A4K201 2.2 27.7 1.0 C3 A:A4K201 2.4 27.7 1.0 C4 A:A4K201 2.8 28.0 1.0 CB A:VAL163 3.4 20.2 1.0 CG2 A:VAL163 3.5 19.9 1.0 C2 A:A4K201 3.5 27.4 1.0 C5 A:A4K201 3.6 28.3 1.0 CA A:ALA160 3.6 23.9 1.0 CG1 A:VAL163 3.6 20.0 1.0 CE2 A:PHE159 3.9 24.4 1.0 CB A:ALA160 4.0 24.0 1.0 O A:ALA160 4.1 23.4 1.0 CD2 A:PHE159 4.2 24.8 1.0 CD1 A:LEU117 4.2 23.3 1.0 C A:ALA160 4.4 23.6 1.0 O A:PHE159 4.4 24.8 1.0 N A:ALA160 4.5 24.4 1.0 CZ A:PHE159 4.7 24.4 1.0 C7 A:A4K201 4.8 28.1 1.0 C A:PHE159 4.8 25.0 1.0 C8 A:A4K201 4.8 28.2 1.0 CA A:VAL163 4.8 20.3 1.0 C1 A:A4K201 4.9 27.3 1.0 CE1 A:TYR120 4.9 21.3 1.0 C9 A:A4K201 4.9 28.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:28.3 occ:1.00 F22 A:A4K201 0.0 28.3 1.0 C6 A:A4K201 1.4 27.7 1.0 F21 A:A4K201 2.2 27.1 1.0 F20 A:A4K201 2.2 27.7 1.0 C3 A:A4K201 2.3 27.7 1.0 C4 A:A4K201 3.0 28.0 1.0 CE1 A:TYR120 3.2 21.3 1.0 C2 A:A4K201 3.3 27.4 1.0 CD1 A:LEU117 3.3 23.3 1.0 CD1 A:TYR120 3.5 21.9 1.0 CZ A:TYR120 3.5 21.4 1.0 C5 A:A4K201 3.9 28.3 1.0 OH A:TYR120 4.0 20.8 1.0 CG A:TYR120 4.1 22.2 1.0 CE2 A:TYR120 4.1 21.6 1.0 CD1 A:ILE110 4.3 22.0 1.0 CD2 A:TYR120 4.3 22.1 1.0 CB A:ALA160 4.3 24.0 1.0 CA A:ALA160 4.6 23.9 1.0 C1 A:A4K201 4.7 27.3 1.0 CG A:LEU117 4.7 23.6 1.0 CE2 A:PHE159 4.9 24.4 1.0 C11 A:A4K201 5.0 27.8 1.0

J.Frackenpohl, E.Grill, G.Bojack, R.Baltz, M.Busch, J.Dittgen, J.Franke, J.Freigang, S.Gonzalez, I.Heinemann, H.Helmke, M.Hills, S.Hohmann, P.Von Koskull-Doering, J.Kleemann, G.Lange, S.Lehr, T.Mueller, E.Peschel, F.Poree, D.Schmutzler, A.Schulz, L.Willms, C.Wunschel. Insights Into the in Vitro and in Vivo Sar of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain Via Cross-Coupling-Mediated Syntheses Eur.J.Org.Chem. 2018.
ISSN: ISSN 1434-193X
DOI: 10.1002/EJOC.201701687