Chlorine in PDB 1uys: Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop

All present enzymatic activity of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop:
6.4.1.2;

The structure of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop, PDB code: 1uys was solved by H.Zhang, B.Tweel, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.42 / 2.8
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	246.210, 125.580, 146.880, 90.00, 94.08, 90.00
R / Rfree (%)	21.8 / 25.2

The structure of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop also contains other interesting chemical elements:

Fluorine

(F)

9 atoms

The binding sites of Chlorine atom in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop (pdb code 1uys). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop, PDB code: 1uys:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3000 b:54.8 occ:1.00 CL1 A:H1L3000 0.0 54.8 1.0 C14 A:H1L3000 1.7 43.7 1.0 C9 A:H1L3000 2.7 40.6 1.0 C13 A:H1L3000 2.7 43.3 1.0 O8 A:H1L3000 2.9 36.8 1.0 CD2 A:LEU1756 3.6 59.2 1.0 N9 A:H1L3000 3.9 40.5 1.0 CD1 A:LEU1756 3.9 59.4 1.0 CD2 A:TYR1738 4.0 27.3 1.0 C11 A:H1L3000 4.0 42.9 1.0 C8 A:H1L3000 4.3 32.6 1.0 CG A:LEU1756 4.3 58.4 1.0 CE2 A:TYR1738 4.4 28.3 1.0 C10 A:H1L3000 4.5 42.1 1.0 CG A:TYR1738 4.9 26.2 1.0 C5 A:H1L3000 5.0 31.3 1.0

Chlorine binding site 2 out of 3 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3000 b:71.3 occ:1.00 CL1 B:H1L3000 0.0 71.3 1.0 C14 B:H1L3000 1.7 60.1 1.0 C13 B:H1L3000 2.7 59.2 1.0 C9 B:H1L3000 2.7 57.2 1.0 O8 B:H1L3000 2.9 53.0 1.0 CA C:LEU1968 3.3 38.1 1.0 CD1 C:LEU1968 3.3 37.0 1.0 CD2 B:TYR1738 3.4 31.8 1.0 O C:VAL1967 3.4 40.1 1.0 CE2 B:TYR1738 3.6 34.0 1.0 O C:LEU1968 3.8 37.7 1.0 N C:LEU1968 3.9 39.5 1.0 C C:VAL1967 3.9 41.0 1.0 N9 B:H1L3000 4.0 57.1 1.0 C11 B:H1L3000 4.0 57.0 1.0 C C:LEU1968 4.0 37.8 1.0 CB C:LEU1968 4.1 38.0 1.0 C8 B:H1L3000 4.2 49.9 1.0 CD2 B:LEU1756 4.2 58.8 1.0 CG C:LEU1968 4.3 38.1 1.0 CG B:TYR1738 4.4 31.6 1.0 C10 B:H1L3000 4.5 56.7 1.0 CA C:GLY1971 4.5 34.5 1.0 C7 B:H1L3000 4.7 48.8 1.0 CG1 C:VAL1967 4.7 41.1 1.0 CZ B:TYR1738 4.8 35.1 1.0 N C:GLY1971 4.9 35.5 1.0 CB B:TYR1738 5.0 28.9 1.0

Chlorine binding site 3 out of 3 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Haloxyfop within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl3000 b:71.4 occ:1.00 CL1 C:H1L3000 0.0 71.4 1.0 C14 C:H1L3000 1.7 61.9 1.0 C9 C:H1L3000 2.7 60.3 1.0 C13 C:H1L3000 2.7 60.7 1.0 O8 C:H1L3000 2.9 58.4 1.0 CA B:LEU1968 3.3 36.9 1.0 CD2 C:TYR1738 3.4 32.9 1.0 CD2 C:LEU1756 3.5 58.3 1.0 O B:VAL1967 3.6 40.0 1.0 CD2 B:LEU1968 3.6 35.2 1.0 CE2 C:TYR1738 3.8 33.8 1.0 CG B:LEU1968 3.8 35.6 1.0 O B:LEU1968 3.9 35.7 1.0 N B:LEU1968 3.9 38.4 1.0 N9 C:H1L3000 3.9 59.5 1.0 C11 C:H1L3000 4.0 56.9 1.0 C B:VAL1967 4.0 40.8 1.0 CB B:LEU1968 4.1 37.0 1.0 C B:LEU1968 4.1 36.2 1.0 CD1 C:LEU1756 4.1 58.3 1.0 CG C:LEU1756 4.2 57.0 1.0 C8 C:H1L3000 4.2 56.3 1.0 CG C:TYR1738 4.5 31.6 1.0 C10 C:H1L3000 4.5 58.5 1.0 CG1 B:VAL1967 4.5 43.3 1.0 CB C:TYR1738 4.8 29.2 1.0 C7 C:H1L3000 4.9 55.8 1.0 CA B:GLY1971 4.9 34.9 1.0 CA C:TYR1738 5.0 27.0 1.0

H.Zhang, B.Tweel, L.Tong. Molecular Basis For the Inhibition of the Carboxyltransferase Domain of Acetyl-Coenzyme-A Carboxylase By Haloxyfop and Diclofop Proc.Natl.Acad.Sci.Usa V. 101 5910 2004.
ISSN: ISSN 0027-8424
PubMed: 15079078
DOI: 10.1073/PNAS.0400891101