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

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

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3- Chlorobenzoate, PDB code: 2qvz 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 / 2.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.850, 127.850, 71.352, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 26.6

The binding sites of Chlorine atom in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3- Chlorobenzoate (pdb code 2qvz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, I303A Mutation, Bound to 3- Chlorobenzoate, PDB code: 2qvz:

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


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- Chlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl505 b:50.8 occ:1.00 CL3 X:3BZ505 0.0 50.8 1.0 C3 X:3BZ505 1.8 51.8 1.0 C4 X:3BZ505 2.7 49.0 1.0 C2 X:3BZ505 2.8 52.5 1.0 OD1 X:ASN311 3.5 57.8 1.0 CB X:ALA303 3.7 50.8 1.0 CZ X:PHE184 3.9 46.8 1.0 CE1 X:PHE184 3.9 50.8 1.0 O X:TYR304 4.0 55.6 1.0 C X:TYR304 4.0 53.2 1.0 CB X:ASN311 4.0 50.8 1.0 N X:GLY305 4.0 49.1 1.0 C5 X:3BZ505 4.0 50.5 1.0 C1 X:3BZ505 4.1 53.4 1.0 CG X:ASN311 4.1 52.8 1.0 CA X:GLY305 4.1 53.3 1.0 CA X:ASN311 4.1 48.9 1.0 CZ X:PHE249 4.2 52.3 1.0 C X:ALA303 4.4 54.6 1.0 N X:TYR304 4.5 53.8 1.0 O X:ALA303 4.5 56.9 1.0 C6 X:3BZ505 4.6 51.6 1.0 N X:ASN311 4.6 51.8 1.0 CG2 X:VAL209 4.6 47.4 1.0 CA X:ALA303 4.7 53.3 1.0 CA X:TYR304 4.8 50.0 1.0 CE2 X:PHE249 4.8 54.6 1.0 CE2 X:PHE184 4.9 48.6 1.0 C X:MET310 5.0 51.8 1.0 CD1 X:PHE184 5.0 48.5 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