Chlorine in PDB 4pov: Thit with LMG135 Bound

The structure of Thit with LMG135 Bound, PDB code: 4pov was solved by L.J.Y.M.Swier, A.Guskov, D.J.Slotboom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.04 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.720, 84.350, 127.250, 90.00, 96.08, 90.00
R / Rfree (%)	18.5 / 23.7

The binding sites of Chlorine atom in the Thit with LMG135 Bound (pdb code 4pov). 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 Thit with LMG135 Bound, PDB code: 4pov:

Chlorine binding site 1 out of 1 in the Thit with LMG135 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thit with LMG135 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl217 b:74.9 occ:1.00 OH B:TYR146 3.4 40.9 1.0 N B:TRP34 3.5 52.2 1.0 CA B:GLY33 3.8 54.5 1.0 NE1 B:TRP138 3.9 54.2 1.0 CG2 B:VAL150 4.0 49.4 1.0 C B:GLY33 4.2 52.4 1.0 O B:TYR32 4.2 48.2 1.0 CZ2 B:TRP138 4.3 39.6 1.0 CZ B:TYR146 4.4 41.0 1.0 CE2 B:TRP138 4.4 54.8 1.0 CE1 B:TYR146 4.4 39.5 1.0 CA B:TRP34 4.6 46.2 1.0 CD1 B:TYR32 4.6 65.1 1.0 N B:GLY33 4.6 54.4 1.0 CE1 B:TYR32 4.6 77.3 1.0 CB B:TRP34 4.6 48.4 1.0 C B:TYR32 4.7 51.2 1.0 O B:HOH313 4.8 47.5 1.0 N B:ILE35 4.9 52.0 1.0 CD1 B:TRP138 4.9 60.6 1.0

L.J.Y.M.Swier, L.Gomez, A.Guskov, A.K.H.Hirsch, D.J.Slotboom. Structure-Based Design of Potent Small-Molecule Binders to the S-Component of the Ecf-Transporter For Thiamine To Be Published.