Chlorine in PDB 1uyr: Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop

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

The structure of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop, PDB code: 1uyr 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)	29.58 / 2.5
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.780, 136.780, 244.410, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 24.8

The binding sites of Chlorine atom in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop (pdb code 1uyr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop, PDB code: 1uyr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop


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 Diclofop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3219 b:74.9 occ:1.00 CL12 A:D1L3219 0.0 74.9 1.0 C12 A:D1L3219 1.7 78.4 1.0 C13 A:D1L3219 2.7 80.1 1.0 C11 A:D1L3219 2.7 78.7 1.0 CD2 B:TRP1924 3.5 43.4 1.0 CG B:TRP1924 3.7 45.5 1.0 CE3 B:TRP1924 3.7 43.1 1.0 CA B:GLY1971 3.8 33.7 1.0 C14 A:D1L3219 4.0 80.8 1.0 CE2 B:TRP1924 4.0 43.7 1.0 C10 A:D1L3219 4.0 80.6 1.0 CB B:TRP1924 4.1 46.1 1.0 CD1 B:ILE1974 4.1 25.9 1.0 CG1 B:VAL2002 4.1 38.0 1.0 CD1 B:TRP1924 4.2 46.0 1.0 CB B:ALA1929 4.3 32.0 1.0 CZ3 B:TRP1924 4.3 47.2 1.0 NE1 B:TRP1924 4.4 44.6 1.0 C9 A:D1L3219 4.5 80.6 1.0 CG2 B:VAL2002 4.6 39.6 1.0 CZ2 B:TRP1924 4.6 43.9 1.0 CG1 B:VAL1967 4.6 44.0 1.0 N B:GLY1971 4.7 34.8 1.0 CH2 B:TRP1924 4.7 46.8 1.0 CB B:VAL2002 4.8 36.1 1.0 C B:GLY1971 5.0 35.8 1.0 O B:VAL1967 5.0 40.5 1.0

Chlorine binding site 2 out of 4 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop


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 Diclofop within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3219 b:88.0 occ:1.00 CL14 A:D1L3219 0.0 88.0 1.0 C14 A:D1L3219 1.7 80.8 1.0 C13 A:D1L3219 2.7 80.1 1.0 C9 A:D1L3219 2.7 80.6 1.0 O8 A:D1L3219 2.9 79.2 1.0 CD1 B:LEU1968 3.1 37.5 1.0 CD2 A:TYR1738 3.2 43.5 1.0 CE2 A:TYR1738 3.3 44.7 1.0 CA B:LEU1968 3.4 37.2 1.0 O B:LEU1968 3.6 34.1 1.0 O B:VAL1967 3.9 40.5 1.0 C B:LEU1968 4.0 36.7 1.0 C12 A:D1L3219 4.0 78.4 1.0 C10 A:D1L3219 4.0 80.6 1.0 CG A:TYR1738 4.0 42.0 1.0 N B:LEU1968 4.1 39.0 1.0 CG B:LEU1968 4.2 38.2 1.0 CZ A:TYR1738 4.2 47.1 1.0 C8 A:D1L3219 4.2 78.4 1.0 CB B:LEU1968 4.2 38.3 1.0 CD2 A:LEU1756 4.2 52.4 1.0 C B:VAL1967 4.3 41.9 1.0 CD1 A:LEU1756 4.4 53.6 1.0 CA B:GLY1971 4.5 33.7 1.0 C11 A:D1L3219 4.5 78.7 1.0 CG1 B:VAL1967 4.6 44.0 1.0 CB A:TYR1738 4.7 37.4 1.0 CA A:TYR1738 4.7 33.4 1.0 CD1 A:TYR1738 4.8 44.3 1.0 C5 A:D1L3219 4.8 78.5 1.0 CE1 A:TYR1738 4.9 45.6 1.0 N B:SER1972 4.9 35.6 1.0 OH A:TYR1738 4.9 51.3 1.0 N B:GLY1971 4.9 34.8 1.0 C B:GLY1971 4.9 35.8 1.0 CG A:LEU1756 5.0 53.8 1.0

Chlorine binding site 3 out of 4 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop


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 Diclofop within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3219 b:73.2 occ:1.00 CL12 B:D1L3219 0.0 73.2 1.0 C12 B:D1L3219 1.7 77.0 1.0 C13 B:D1L3219 2.7 80.0 1.0 C11 B:D1L3219 2.7 76.8 1.0 CD2 A:TRP1924 3.4 44.6 1.0 CE3 A:TRP1924 3.5 44.0 1.0 CG A:TRP1924 3.6 46.3 1.0 CB A:TRP1924 3.9 47.6 1.0 C14 B:D1L3219 4.0 80.8 1.0 CE2 A:TRP1924 4.0 44.1 1.0 C10 B:D1L3219 4.0 78.8 1.0 CA A:GLY1971 4.1 34.0 1.0 CZ3 A:TRP1924 4.1 46.2 1.0 CD1 A:TRP1924 4.2 43.6 1.0 CB A:ALA1929 4.2 31.8 1.0 CD1 A:ILE1974 4.3 23.7 1.0 NE1 A:TRP1924 4.5 44.8 1.0 C9 B:D1L3219 4.5 79.9 1.0 CG2 A:VAL2002 4.5 33.7 1.0 CG1 A:VAL1967 4.6 46.9 1.0 CZ2 A:TRP1924 4.6 43.7 1.0 CG1 A:VAL2002 4.6 34.6 1.0 CH2 A:TRP1924 4.6 45.3 1.0 CD1 A:PHE1956 4.9 76.7 1.0 N A:GLY1971 4.9 36.8 1.0

Chlorine binding site 4 out of 4 in the Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Acetyl-Coa Carboxylase Carboxyltransferase Domain in Complex with Inhibitor Diclofop within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3219 b:89.2 occ:1.00 CL14 B:D1L3219 0.0 89.2 1.0 C14 B:D1L3219 1.7 80.8 1.0 C13 B:D1L3219 2.7 80.0 1.0 C9 B:D1L3219 2.7 79.9 1.0 O8 B:D1L3219 2.9 78.1 1.0 CD2 A:LEU1968 3.2 38.9 1.0 CD2 B:TYR1738 3.4 44.6 1.0 CA A:LEU1968 3.4 40.6 1.0 CD2 B:LEU1756 3.5 46.6 1.0 CE2 B:TYR1738 3.6 49.6 1.0 CD1 B:LEU1756 3.7 46.0 1.0 CG A:LEU1968 3.8 39.6 1.0 O A:VAL1967 3.9 42.7 1.0 N A:LEU1968 4.0 41.6 1.0 C12 B:D1L3219 4.0 77.0 1.0 C10 B:D1L3219 4.0 78.8 1.0 C A:VAL1967 4.1 45.1 1.0 CB A:LEU1968 4.2 41.1 1.0 CG B:LEU1756 4.2 46.6 1.0 O A:LEU1968 4.2 37.7 1.0 C8 B:D1L3219 4.2 77.8 1.0 C A:LEU1968 4.3 40.3 1.0 CG B:TYR1738 4.4 43.1 1.0 CG1 A:VAL1967 4.4 46.9 1.0 C11 B:D1L3219 4.5 76.8 1.0 CZ B:TYR1738 4.7 52.2 1.0 CB B:TYR1738 4.9 39.7 1.0 C7 B:D1L3219 4.9 77.6 1.0 CA B:TYR1738 5.0 34.4 1.0 CA A:GLY1971 5.0 34.0 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