Chlorine in PDB 1t5d: 4-Chlorobenzoyl-Coa Ligase/Synthetase Bound to 4-Chlorobenzoate

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

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase Bound to 4-Chlorobenzoate, PDB code: 1t5d was solved by A.M.Gulick, X.Lu, D.Dunaway-Mariano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.41 / 2.21
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.979, 124.979, 69.001, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 22.3

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase Bound to 4-Chlorobenzoate also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the 4-Chlorobenzoyl-Coa Ligase/Synthetase Bound to 4-Chlorobenzoate (pdb code 1t5d). 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 4-Chlorobenzoate, PDB code: 1t5d:

Chlorine binding site 1 out of 1 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase Bound to 4-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 Bound to 4-Chlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl998 b:49.4 occ:1.00 CL4 X:174998 0.0 49.4 1.0 C4 X:174998 1.8 46.0 1.0 C5 X:174998 2.7 45.6 1.0 C3 X:174998 2.8 43.3 1.0 CZ X:PHE184 3.6 28.0 1.0 N X:ASN311 3.6 28.6 1.0 CD1 X:ILE303 3.7 36.7 1.0 C X:MET310 3.8 28.6 1.0 CA X:ASN311 3.8 28.6 1.0 CB X:ASN311 3.8 28.7 1.0 CE X:MET310 3.9 27.1 1.0 CG X:MET310 3.9 28.1 1.0 C6 X:174998 4.0 44.9 1.0 CE2 X:PHE184 4.1 29.4 1.0 C2 X:174998 4.1 43.7 1.0 CA X:GLY305 4.1 27.2 1.0 CE1 X:PHE184 4.1 27.9 1.0 CG2 X:VAL209 4.2 27.2 1.0 O X:MET310 4.2 28.6 1.0 SD X:MET310 4.2 28.4 1.0 CA X:MET310 4.2 28.2 1.0 OD1 X:ASN311 4.4 32.5 1.0 CG1 X:ILE303 4.5 30.6 1.0 C1 X:174998 4.6 45.1 1.0 CG X:ASN311 4.6 30.3 1.0 CB X:MET310 4.6 28.6 1.0 O X:TYR304 4.7 27.3 1.0 N X:GLY305 4.8 27.5 1.0 CD2 X:PHE184 4.9 28.0 1.0 CD1 X:PHE184 5.0 26.4 1.0 C X:GLY305 5.0 27.5 1.0

A.M.Gulick, X.Lu, D.Dunaway-Mariano. Crystal Structure of 4-Chlorobenzoate:Coa Ligase/Synthetase in the Unliganded and Aryl Substrate-Bound States Biochemistry V. 43 8670 2004.
ISSN: ISSN 0006-2960
PubMed: 15236575
DOI: 10.1021/BI049384M