Chlorine in PDB 2qw0: 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate

All present enzymatic activity of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate:
6.2.1.33;

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate, PDB code: 2qw0 was solved by R.Wu, A.S.Reger, J.Cao, A.M.Gulick, D.Dunaway-Mariano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.56
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	128.083, 128.083, 71.652, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 25.3

The binding sites of Chlorine atom in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate (pdb code 2qw0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate, PDB code: 2qw0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl505 b:57.9 occ:1.00 CL4 X:34Z505 0.0 57.9 1.0 C4 X:34Z505 1.8 53.9 1.0 C3 X:34Z505 2.7 54.4 1.0 C5 X:34Z505 2.8 53.5 1.0 CL3 X:34Z505 3.0 54.2 1.0 N X:ASN311 3.5 46.5 1.0 CA X:ASN311 3.6 43.8 1.0 C X:MET310 3.6 50.3 1.0 CZ X:PHE184 3.6 46.0 1.0 CG X:MET310 3.8 49.8 1.0 CB X:ASN311 3.8 47.6 1.0 C2 X:34Z505 4.0 53.2 1.0 CE X:MET310 4.0 46.4 1.0 O X:MET310 4.0 50.5 1.0 C6 X:34Z505 4.1 53.6 1.0 CE2 X:PHE184 4.1 48.2 1.0 CA X:GLY305 4.1 46.8 1.0 CA X:MET310 4.1 50.9 1.0 SD X:MET310 4.2 49.7 1.0 CG2 X:VAL209 4.2 46.8 1.0 CE1 X:PHE184 4.2 48.3 1.0 OD1 X:ASN311 4.4 54.2 1.0 C1 X:34Z505 4.5 52.9 1.0 CB X:MET310 4.5 49.2 1.0 CG X:ASN311 4.6 49.7 1.0 N X:GLY305 4.7 44.4 1.0 O X:TYR304 4.8 50.8 1.0 C X:GLY305 4.9 48.8 1.0 CD2 X:PHE184 5.0 46.2 1.0 N X:THR306 5.0 45.1 1.0 C X:TYR304 5.0 49.0 1.0

Chlorine binding site 2 out of 2 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3,4 Dichlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl505 b:54.2 occ:1.00 CL3 X:34Z505 0.0 54.2 1.0 C3 X:34Z505 1.8 54.4 1.0 C4 X:34Z505 2.7 53.9 1.0 C2 X:34Z505 2.8 53.2 1.0 CL4 X:34Z505 3.0 57.9 1.0 CB X:ALA303 3.4 50.1 1.0 N X:GLY305 3.5 44.4 1.0 C X:TYR304 3.6 49.0 1.0 C X:ALA303 3.6 52.8 1.0 O X:ALA303 3.6 53.2 1.0 N X:TYR304 3.9 51.1 1.0 CA X:GLY305 3.9 46.8 1.0 O X:TYR304 4.0 50.8 1.0 CZ X:PHE249 4.0 45.3 1.0 C1 X:34Z505 4.0 52.9 1.0 CA X:TYR304 4.1 47.4 1.0 C5 X:34Z505 4.1 53.5 1.0 CA X:ALA303 4.1 53.1 1.0 OD1 X:ASN311 4.3 54.2 1.0 CB X:ALA280 4.5 50.9 1.0 C6 X:34Z505 4.6 53.6 1.0 CG2 X:VAL209 4.7 46.8 1.0 O X:HOH547 4.8 48.6 1.0 CE1 X:PHE249 4.8 49.7 1.0 CA X:ALA280 4.9 52.1 1.0 C X:GLY305 4.9 48.8 1.0 CE2 X:PHE249 5.0 46.6 1.0

R.Wu, A.S.Reger, J.Cao, A.M.Gulick, D.Dunaway-Mariano. Rational Redesign of the 4-Chlorobenzoate Binding Site of 4-Chlorobenzoate: Coenzyme A Ligase For Expanded Substrate Range. Biochemistry V. 46 14487 2007.
ISSN: ISSN 0006-2960
PubMed: 18027984
DOI: 10.1021/BI701609W