Chlorine in PDB 2qvy: 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303G Mutation, Bound to 3,4- Dichlorobenzoate

All present enzymatic activity of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303G Mutation, Bound to 3,4- Dichlorobenzoate:
6.2.1.33;

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303G Mutation, Bound to 3,4- Dichlorobenzoate, PDB code: 2qvy 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 / 2.76
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.813, 127.813, 71.421, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 25.7

The binding sites of Chlorine atom in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303G Mutation, Bound to 3,4- Dichlorobenzoate (pdb code 2qvy). 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, I303G Mutation, Bound to 3,4- Dichlorobenzoate, PDB code: 2qvy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303G 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, I303G Mutation, Bound to 3,4- Dichlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl505 b:57.2 occ:1.00 CL4 X:34Z505 0.0 57.2 1.0 C4 X:34Z505 1.8 55.2 1.0 C3 X:34Z505 2.6 56.2 1.0 C5 X:34Z505 2.7 55.4 1.0 CL3 X:34Z505 3.0 60.9 1.0 N X:ASN311 3.5 45.6 1.0 CZ X:PHE184 3.5 48.1 1.0 CG X:MET310 3.6 45.3 1.0 C X:MET310 3.6 49.2 1.0 CA X:ASN311 3.6 47.3 1.0 CB X:ASN311 3.7 46.7 1.0 SD X:MET310 3.8 47.7 1.0 C2 X:34Z505 3.9 53.2 1.0 CE X:MET310 4.0 46.0 1.0 O X:MET310 4.0 57.4 1.0 CE1 X:PHE184 4.0 44.8 1.0 C6 X:34Z505 4.0 52.9 1.0 CE2 X:PHE184 4.1 49.2 1.0 CG2 X:VAL209 4.1 47.3 1.0 CA X:MET310 4.1 49.9 1.0 CA X:GLY305 4.3 46.0 1.0 OD1 X:ASN311 4.4 56.0 1.0 C1 X:34Z505 4.4 54.7 1.0 CB X:MET310 4.4 43.7 1.0 CG X:ASN311 4.5 48.6 1.0 CD1 X:PHE184 4.9 44.0 1.0 CD2 X:PHE184 4.9 48.6 1.0

Chlorine binding site 2 out of 2 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303G 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, I303G Mutation, Bound to 3,4- Dichlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl505 b:60.9 occ:1.00 CL3 X:34Z505 0.0 60.9 1.0 C3 X:34Z505 1.9 56.2 1.0 C4 X:34Z505 2.8 55.2 1.0 C2 X:34Z505 2.9 53.2 1.0 CL4 X:34Z505 3.0 57.2 1.0 C X:GLY303 3.6 56.4 1.0 C X:TYR304 3.7 51.5 1.0 OD1 X:ASN311 3.7 56.0 1.0 N X:TYR304 3.7 54.6 1.0 O X:TYR304 3.8 52.2 1.0 N X:GLY305 3.9 48.5 1.0 CA X:GLY303 3.9 51.2 1.0 O X:GLY303 4.0 58.1 1.0 CA X:TYR304 4.1 49.1 1.0 CA X:GLY305 4.1 46.0 1.0 C5 X:34Z505 4.2 55.4 1.0 C1 X:34Z505 4.2 54.7 1.0 CZ X:PHE249 4.3 49.6 1.0 CG X:ASN311 4.5 48.6 1.0 CB X:ASN311 4.7 46.7 1.0 C6 X:34Z505 4.7 52.9 1.0 CB X:ALA280 4.8 58.1 1.0 CE1 X:PHE184 4.8 44.8 1.0 CA X:ASN311 4.8 47.3 1.0 CG2 X:VAL209 4.9 47.3 1.0 N X:GLY303 5.0 51.1 1.0 CZ X:PHE184 5.0 48.1 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