Chlorine in PDB 4lbv: Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments

The structure of Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments, PDB code: 4lbv was solved by M.K.Groftehauge, M.Therkelsen, R.Taaning, T.Skrydstrup, J.P.Morth, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.08 / 2.03
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	147.380, 98.610, 39.780, 90.00, 95.97, 90.00
R / Rfree (%)	16.2 / 19.3

The structure of Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments (pdb code 4lbv). 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 Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments, PDB code: 4lbv:

Chlorine binding site 1 out of 1 in the Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identifying Ligand Binding Hot Spots in Proteins Using Brominated Fragments within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:30.8 occ:1.00 NH1 A:ARG234 2.8 67.4 1.0 O A:GLY287 3.2 20.9 1.0 NH2 A:ARG234 3.2 72.6 1.0 CZ A:ARG234 3.5 71.7 1.0 CG A:GLU271 3.5 32.1 1.0 C A:GLY287 3.7 22.2 1.0 CD A:GLU271 3.8 36.7 1.0 N A:GLU271 3.9 20.3 1.0 CB A:GLU271 3.9 26.1 1.0 N A:LEU289 3.9 20.6 1.0 C A:GLY269 4.0 19.6 1.0 O A:GLY269 4.0 20.2 1.0 OE1 A:GLU271 4.2 38.6 1.0 N A:VAL270 4.2 19.8 1.0 CB A:LEU289 4.2 21.0 1.0 C A:VAL270 4.3 29.2 1.0 OE2 A:GLU271 4.3 37.6 1.0 CA A:VAL270 4.3 22.4 1.0 N A:VAL288 4.4 20.7 1.0 CG1 A:VAL237 4.4 21.4 1.0 CA A:GLY287 4.4 22.6 1.0 C A:VAL288 4.5 23.7 1.0 CA A:GLU271 4.5 25.4 1.0 CG2 A:VAL237 4.5 28.0 1.0 CA A:VAL288 4.5 22.6 1.0 CA A:GLY269 4.6 21.6 1.0 CA A:LEU289 4.6 21.1 1.0 NE A:ARG234 4.8 69.7 1.0

M.K.Grftehauge, M.O.Therkelsen, R.Taaning, T.Skrydstrup, J.P.Morth, P.Nissen. Identifying Ligand-Binding Hot Spots in Proteins Using Brominated Fragments. Acta Crystallogr.,Sect.F V. 69 1060 2013.
ISSN: ESSN 1744-3091
PubMed: 23989163
DOI: 10.1107/S1744309113018551