Chlorine in PDB 3cw8: 4-Chlorobenzoyl-Coa Ligase/Synthetase, Bound to 4CBA-Adenylate

All present enzymatic activity of 4-Chlorobenzoyl-Coa Ligase/Synthetase, Bound to 4CBA-Adenylate:
6.2.1.33;

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase, Bound to 4CBA-Adenylate, PDB code: 3cw8 was solved by A.S.Reger, J.Cao, R.Wu, D.Dunaway-Mariano, A.M.Gulick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.25
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	128.583, 128.583, 72.318, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 25.8

The binding sites of Chlorine atom in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, Bound to 4CBA-Adenylate (pdb code 3cw8). 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, Bound to 4CBA-Adenylate, PDB code: 3cw8:

Chlorine binding site 1 out of 1 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase, Bound to 4CBA-Adenylate


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, Bound to 4CBA-Adenylate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl909 b:76.5 occ:1.00 CL4A X:00A909 0.0 76.5 1.0 C4C X:00A909 1.8 76.1 1.0 C3C X:00A909 2.8 75.9 1.0 C5C X:00A909 2.9 76.4 1.0 C X:MET310 3.4 50.2 1.0 CA X:GLY305 3.5 58.4 1.0 N X:ASN311 3.5 49.4 1.0 O X:MET310 3.6 49.2 1.0 CA X:ASN311 3.7 49.5 1.0 CG X:MET310 3.8 52.5 1.0 CG2 X:ILE303 3.9 54.0 1.0 CA X:MET310 3.9 51.2 1.0 CB X:ASN311 3.9 48.9 1.0 CE X:MET310 3.9 51.2 1.0 SD X:MET310 4.0 53.1 1.0 CZ X:PHE184 4.1 50.6 1.0 CG2 X:VAL209 4.1 40.2 1.0 C2C X:00A909 4.2 76.2 1.0 C6C X:00A909 4.2 75.8 1.0 N X:GLY305 4.4 58.2 1.0 C X:GLY305 4.4 59.1 1.0 CB X:MET310 4.4 51.7 1.0 N X:THR306 4.5 57.8 1.0 CE2 X:PHE184 4.5 52.5 1.0 O X:TYR304 4.5 58.0 1.0 CE1 X:PHE184 4.5 52.1 1.0 C1C X:00A909 4.7 76.3 1.0 ND2 X:ASN311 4.7 47.2 1.0 C X:TYR304 4.8 57.6 1.0 CG X:ASN311 4.9 51.2 1.0 O X:THR306 5.0 56.2 1.0

A.S.Reger, R.Wu, D.Dunaway-Mariano, A.M.Gulick. Structural Characterization of A 140 Degrees Domain Movement in the Two-Step Reaction Catalyzed By 4-Chlorobenzoate:Coa Ligase. Biochemistry V. 47 8016 2008.
ISSN: ISSN 0006-2960
PubMed: 18620418
DOI: 10.1021/BI800696Y