Chlorine in PDB 3lqg: Human Aldose Reductase Mutant T113A Complexed with IDD388

All present enzymatic activity of Human Aldose Reductase Mutant T113A Complexed with IDD388:
1.1.1.21;

The structure of Human Aldose Reductase Mutant T113A Complexed with IDD388, PDB code: 3lqg was solved by C.Koch, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.060, 66.690, 47.130, 90.00, 92.38, 90.00
R / Rfree (%)	11.6 / 16.1

The structure of Human Aldose Reductase Mutant T113A Complexed with IDD388 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Bromine	(Br)	2 atoms

The binding sites of Chlorine atom in the Human Aldose Reductase Mutant T113A Complexed with IDD388 (pdb code 3lqg). 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 Human Aldose Reductase Mutant T113A Complexed with IDD388, PDB code: 3lqg:

Chlorine binding site 1 out of 1 in the Human Aldose Reductase Mutant T113A Complexed with IDD388


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Aldose Reductase Mutant T113A Complexed with IDD388 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:8.5 occ:1.00 CL1 A:388600 0.0 8.5 1.0 C12 A:388600 1.7 6.8 1.0 C10 A:388600 2.7 7.9 1.0 C14 A:388600 2.7 7.0 1.0 O A:VAL47 3.2 6.0 1.0 O A:HOH1032 3.5 12.5 1.0 O A:HOH1005 3.5 8.3 1.0 NE1 A:TRP20 3.6 5.9 1.0 C A:VAL47 3.8 6.8 1.0 CD1 A:TYR48 3.8 5.3 1.0 CD1 A:TRP20 3.8 6.7 1.0 CG1 A:VAL47 3.9 6.0 1.0 C15 A:388600 4.0 6.7 1.0 C9 A:388600 4.0 8.2 1.0 CG2 A:VAL47 4.1 7.5 1.0 CA A:TYR48 4.1 5.8 1.0 N A:TYR48 4.2 5.7 1.0 CB A:VAL47 4.4 5.8 1.0 CE1 A:TYR48 4.4 5.1 1.0 C8 A:388600 4.5 7.6 1.0 O A:HOH1076 4.5 11.2 1.0 CA A:VAL47 4.7 5.4 1.0 CE2 A:TRP20 4.7 6.0 1.0 O A:HOH1009 4.8 9.1 1.0 CG A:TYR48 4.8 5.3 1.0 CG A:TRP20 4.9 5.9 1.0 CB A:TYR48 5.0 5.8 1.0

C.Koch, A.Heine, G.Klebe. Tracing the Detail: How Mutations Affect Binding Modes and Thermodynamic Signatures of Closely Related Aldose Reductase Inhibitors J.Mol.Biol. V. 406 700 2011.
ISSN: ISSN 0022-2836
PubMed: 21185307
DOI: 10.1016/J.JMB.2010.11.058