Chlorine in PDB 3t42: Human Aldose Reductase in Complex with A Nitrile-Containing Idd Inhibitor

All present enzymatic activity of Human Aldose Reductase in Complex with A Nitrile-Containing Idd Inhibitor:
1.1.1.21;

The structure of Human Aldose Reductase in Complex with A Nitrile-Containing Idd Inhibitor, PDB code: 3t42 was solved by L.Xu, A.E.Cohen, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.29 / 1.28
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.858, 46.963, 46.907, 76.35, 77.21, 67.79
R / Rfree (%)	15.1 / 17.8

The binding sites of Chlorine atom in the Human Aldose Reductase in Complex with A Nitrile-Containing Idd Inhibitor (pdb code 3t42). 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 in Complex with A Nitrile-Containing Idd Inhibitor, PDB code: 3t42:

Chlorine binding site 1 out of 1 in the Human Aldose Reductase in Complex with A Nitrile-Containing Idd Inhibitor


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 in Complex with A Nitrile-Containing Idd Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl317 b:15.5 occ:1.00 CL1 A:3T4317 0.0 15.5 1.0 C13 A:3T4317 1.8 15.5 1.0 C12 A:3T4317 2.7 18.0 1.0 C15 A:3T4317 2.7 14.4 1.0 O A:VAL47 3.2 11.7 1.0 O A:HOH397 3.6 23.4 1.0 NE1 A:TRP20 3.6 12.9 1.0 CD1 A:TRP20 3.7 12.9 1.0 C A:VAL47 3.8 11.2 1.0 O A:HOH351 3.8 19.7 1.0 CD1 A:TYR48 3.9 10.1 1.0 O A:HOH421 3.9 23.9 1.0 CG1 A:VAL47 4.0 10.5 1.0 CA A:TYR48 4.0 11.2 1.0 C16 A:3T4317 4.0 15.0 1.0 C11 A:3T4317 4.0 17.5 1.0 O A:HOH564 4.1 32.2 1.0 CG2 A:VAL47 4.1 11.2 1.0 N A:TYR48 4.2 10.8 1.0 O A:HOH340 4.2 14.3 1.0 O A:HOH404 4.4 26.1 1.0 CB A:VAL47 4.5 10.9 1.0 C10 A:3T4317 4.5 17.3 1.0 CE1 A:TYR48 4.5 10.2 1.0 CE2 A:TRP20 4.7 13.3 1.0 CA A:VAL47 4.7 11.9 1.0 CG A:TYR48 4.8 10.8 1.0 C A:TYR48 4.9 12.0 1.0 CG A:TRP20 4.9 11.6 1.0 CB A:TYR48 4.9 11.8 1.0

L.Xu, A.E.Cohen, S.G.Boxer. Electrostatic Fields Near the Active Site of Human Aldose Reductase: 2. New Inhibitors and Complications Caused By Hydrogen Bonds. Biochemistry V. 50 8311 2011.
ISSN: ISSN 0006-2960
PubMed: 21859105
DOI: 10.1021/BI200930F