Fluorine in PDB 5vsq: Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1

All present enzymatic activity of Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1:
3.1.3.16;

The structure of Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1, PDB code: 5vsq was solved by M.-J.Cao, Y.-L.Zhang, X.Liu, H.Huang, X.E.Zhou, W.-L.Wang, A.Zeng, C.-Z.Zhao, T.Si, J.-M.Du, W.-W.Wu, F.-X.Wang, H.X.Xu, J.-K.Zhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.42 / 2.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.050, 67.440, 145.770, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.3

The structure of Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1 also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Fluorine atom in the Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1 (pdb code 5vsq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1, PDB code: 5vsq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:72.8 occ:1.00 F1 A:A2V300 0.0 72.8 1.0 C5 A:A2V300 1.3 63.0 1.0 C6 A:A2V300 2.4 48.7 1.0 C2 A:A2V300 2.4 56.1 1.0 C17 A:A2V300 2.8 46.5 1.0 CG1 A:VAL169 3.1 24.3 1.0 C7 A:A2V300 3.6 44.6 1.0 C1 A:A2V300 3.7 57.2 1.0 CB A:VAL169 3.9 34.6 1.0 CG2 A:VAL170 4.1 28.7 1.0 OH A:TYR124 4.1 38.4 1.0 C3 A:A2V300 4.1 47.3 1.0 CZ A:TYR124 4.4 37.6 1.0 O A:HOH407 4.5 45.5 1.0 N A:VAL170 4.6 38.1 1.0 CG1 A:VAL166 4.6 37.3 1.0 F2 A:A2V300 4.7 62.3 1.0 ND2 A:ASN173 4.7 43.4 1.0 CE1 A:TYR124 4.8 42.6 1.0 O A:VAL166 4.8 37.2 1.0 C A:VAL169 4.9 39.0 1.0 CG2 A:VAL169 4.9 31.6 1.0 C4 A:A2V300 4.9 61.1 1.0 CE2 A:TYR124 4.9 34.8 1.0

Fluorine binding site 2 out of 2 in the Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aba-Mimicking Ligand AMF2BETA in Complex with Aba Receptor PYL2 and PP2C HAB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:62.3 occ:1.00 F2 A:A2V300 0.0 62.3 1.0 C7 A:A2V300 1.3 44.6 1.0 C6 A:A2V300 2.3 48.7 1.0 C3 A:A2V300 2.4 47.3 1.0 C17 A:A2V300 2.8 46.5 1.0 CG2 A:VAL114 3.0 32.4 1.0 CD2 A:TYR124 3.3 37.3 1.0 CE2 A:TYR124 3.6 34.8 1.0 C5 A:A2V300 3.6 63.0 1.0 C1 A:A2V300 3.6 57.2 1.0 CG A:TYR124 3.9 37.3 1.0 C12 A:A2V300 3.9 44.0 1.0 C2 A:A2V300 4.1 56.1 1.0 C15 A:A2V300 4.2 32.2 1.0 OE2 A:GLU98 4.2 39.0 1.0 CB A:TYR124 4.4 33.5 1.0 C13 A:A2V300 4.4 42.3 1.0 CB A:VAL114 4.4 38.1 1.0 CZ A:TYR124 4.4 37.6 1.0 C18 A:A2V300 4.5 31.8 1.0 CE2 A:PHE112 4.6 32.1 1.0 CD1 A:TYR124 4.6 40.6 1.0 F1 A:A2V300 4.7 72.8 1.0 CD A:GLU98 4.7 44.3 1.0 C10 A:A2V300 4.7 47.2 1.0 OG A:SER96 4.8 40.0 1.0 CE1 A:TYR124 4.9 42.6 1.0 C4 A:A2V300 4.9 61.1 1.0 N2 A:A2V300 4.9 53.8 1.0 CG1 A:VAL114 5.0 32.4 1.0 CG A:GLU98 5.0 35.3 1.0

M.J.Cao, Y.L.Zhang, X.Liu, H.Huang, X.E.Zhou, W.L.Wang, A.Zeng, C.Z.Zhao, T.Si, J.Du, W.W.Wu, F.X.Wang, H.E.Xu, J.K.Zhu. Combining Chemical and Genetic Approaches to Increase Drought Resistance in Plants. Nat Commun V. 8 1183 2017.
ISSN: ESSN 2041-1723
PubMed: 29084945
DOI: 10.1038/S41467-017-01239-3