Fluorine in PDB 5bkd: Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate

All present enzymatic activity of Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate:
1.14.11.44;

The structure of Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate, PDB code: 5bkd was solved by J.R.Chekan, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.74 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.531, 97.421, 69.804, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.8

The structure of Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate (pdb code 5bkd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate, PDB code: 5bkd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate


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 Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:33.3 occ:1.00 F06 A:RCF503 0.0 33.3 1.0 C05 A:RCF503 1.4 25.1 1.0 C07 A:RCF503 2.4 24.5 1.0 C04 A:RCF503 2.4 28.8 1.0 O10 A:RCF503 2.6 27.6 1.0 OD1 A:ASP108 2.9 32.4 1.0 N A:ASP109 3.0 21.3 1.0 CB A:ASP109 3.1 21.6 1.0 O A:HOH609 3.2 37.0 1.0 N A:ASP108 3.3 16.9 1.0 CA A:ASP109 3.6 19.0 1.0 C A:ASP108 3.6 21.9 1.0 C08 A:RCF503 3.6 25.4 1.0 C03 A:RCF503 3.7 28.2 1.0 OD2 A:ASP109 3.7 33.3 1.0 CG A:ASP109 3.7 35.1 1.0 C A:GLY107 3.8 19.2 1.0 C11 A:RCF503 4.0 23.6 1.0 CA A:ASP108 4.0 21.4 1.0 CA A:GLY107 4.0 16.8 1.0 CG A:ASP108 4.1 28.5 1.0 C09 A:RCF503 4.1 27.9 1.0 CG2 A:VAL220 4.2 16.0 1.0 O A:ASP109 4.2 15.3 1.0 N A:GLY107 4.3 18.4 1.0 C A:ASP109 4.4 17.0 1.0 O A:ASP108 4.4 21.9 1.0 O A:GLY107 4.5 18.4 1.0 C16 A:RCF503 4.6 20.6 1.0 CB A:ASP108 4.7 27.1 1.0 OD1 A:ASP109 4.7 42.5 1.0 C02 A:RCF503 4.9 35.1 1.0 O A:HOH841 5.0 36.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate


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 Aad-1 in Complex with (R)-Cyhalofop, Mn(II), and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:49.2 occ:1.00 F06 B:RCF503 0.0 49.2 1.0 C05 B:RCF503 1.4 45.5 1.0 C04 B:RCF503 2.4 46.5 1.0 C07 B:RCF503 2.4 44.2 1.0 O10 B:RCF503 2.9 47.7 1.0 C11 B:RCF503 2.9 41.4 1.0 C12 B:RCF503 3.3 44.2 1.0 C16 B:RCF503 3.5 33.4 1.0 CG2 B:VAL170 3.6 32.8 1.0 C03 B:RCF503 3.7 45.7 1.0 C08 B:RCF503 3.7 36.3 1.0 CG1 B:VAL170 3.7 42.5 1.0 CB B:VAL170 4.1 42.0 1.0 C13 B:RCF503 4.1 37.1 1.0 C09 B:RCF503 4.1 43.3 1.0 C15 B:RCF503 4.3 35.0 1.0 CA B:VAL170 4.3 41.1 1.0 CG1 B:VAL220 4.4 24.7 1.0 C14 B:RCF503 4.6 35.6 1.0 O B:HOH609 4.6 38.2 1.0 C02 B:RCF503 5.0 48.3 1.0

J.R.Chekan, C.Ongpipattanakul, T.R.Wright, B.Zhang, J.M.Bollinger Jr., L.J.Rajakovich, C.Krebs, R.M.Cicchillo, S.K.Nair. Molecular Basis For Enantioselective Herbicide Degradation Imparted By Aryloxyalkanoate Dioxygenases in Transgenic Plants. Proc.Natl.Acad.Sci.Usa V. 116 13299 2019.
ISSN: ESSN 1091-6490
PubMed: 31209034
DOI: 10.1073/PNAS.1900711116