Chlorine in PDB 5bkb: Crystal Structure of Aad-1 in Complex with (R)-Dichlorprop, Mn(II), and 2-Oxoglutarate

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

The structure of Crystal Structure of Aad-1 in Complex with (R)-Dichlorprop, Mn(II), and 2-Oxoglutarate, PDB code: 5bkb 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)	54.20 / 1.58
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.850, 97.804, 69.881, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19.7

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

Manganese

(Mn)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Aad-1 in Complex with (R)-Dichlorprop, Mn(II), and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:31.4 occ:1.00 CL1 A:FTV503 0.0 31.4 1.0 C4 A:FTV503 1.7 22.7 1.0 C2 A:FTV503 2.7 18.3 1.0 C7 A:FTV503 2.7 22.2 1.0 O1 A:FTV503 2.9 21.7 1.0 CD2 A:LEU82 3.1 25.5 1.0 CZ A:PHE182 3.9 33.5 1.0 C9 A:FTV503 3.9 22.0 1.0 CG2 A:ILE106 4.0 15.9 1.0 C5 A:FTV503 4.0 18.8 1.0 CG1 A:VAL170 4.0 18.4 1.0 CE1 A:PHE182 4.1 27.6 1.0 C1 A:FTV503 4.2 22.6 1.0 CE2 A:PHE182 4.3 22.8 1.0 O A:HOH775 4.4 28.3 1.0 C8 A:FTV503 4.4 19.6 1.0 CG A:LEU82 4.5 27.1 1.0 C3 A:FTV503 4.5 20.6 1.0 CD1 A:PHE182 4.7 27.0 1.0 CB A:ILE106 4.8 12.4 1.0 CG1 A:ILE106 4.8 16.6 1.0 CG2 A:VAL187 4.8 21.6 1.0 N A:GLY107 4.8 13.0 1.0 CA A:ILE106 4.9 13.5 1.0 CD2 A:PHE182 4.9 30.8 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Aad-1 in Complex with (R)-Dichlorprop, Mn(II), and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:30.1 occ:1.00 CL2 A:FTV503 0.0 30.1 1.0 C9 A:FTV503 1.7 22.0 1.0 C7 A:FTV503 2.7 22.2 1.0 C8 A:FTV503 2.7 19.6 1.0 O A:HOH640 3.2 33.7 1.0 NH2 A:ARG104 3.5 45.0 1.0 CA A:GLY107 3.7 12.6 1.0 CG2 A:VAL220 3.8 15.3 1.0 N A:GLY107 3.9 13.0 1.0 C4 A:FTV503 4.0 22.7 1.0 C5 A:FTV503 4.0 18.8 1.0 N A:ASP108 4.0 15.6 1.0 C A:GLY107 4.1 14.1 1.0 CG1 A:VAL220 4.2 14.1 1.0 N A:ASP109 4.2 13.1 1.0 OD1 A:ASP108 4.3 24.2 1.0 CZ A:ARG104 4.3 57.0 1.0 CB A:ASP109 4.4 18.8 1.0 OD2 A:ASP109 4.4 36.2 1.0 C2 A:FTV503 4.5 18.3 1.0 ND1 A:HIS111 4.6 12.3 1.0 O A:HOH633 4.6 41.1 1.0 CB A:VAL220 4.7 13.6 1.0 O A:ASP109 4.7 16.7 1.0 CG A:ASP109 4.7 35.1 1.0 NE A:ARG104 4.8 53.6 1.0 O A:GLY107 4.8 13.8 1.0 CE1 A:HIS111 4.8 12.7 1.0 CA A:ASP109 4.8 12.5 1.0 C A:ASP108 5.0 18.2 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