Chlorine in PDB 2ikj: Human Aldose Reductase Complexed with Nitro-Substituted Idd- Type Inhibitor

All present enzymatic activity of Human Aldose Reductase Complexed with Nitro-Substituted Idd- Type Inhibitor:
1.1.1.21;

The structure of Human Aldose Reductase Complexed with Nitro-Substituted Idd- Type Inhibitor, PDB code: 2ikj was solved by H.Steuber, 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)	30.00 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.443, 66.795, 47.415, 90.00, 92.22, 90.00
R / Rfree (%)	16.2 / 23.1

The binding sites of Chlorine atom in the Human Aldose Reductase Complexed with Nitro-Substituted Idd- Type Inhibitor (pdb code 2ikj). 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 Complexed with Nitro-Substituted Idd- Type Inhibitor, PDB code: 2ikj:

Chlorine binding site 1 out of 1 in the Human Aldose Reductase Complexed with Nitro-Substituted Idd- Type 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 Complexed with Nitro-Substituted Idd- Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:12.0 occ:1.00 CL1 A:393600 0.0 12.0 1.0 C13 A:393600 1.7 8.9 1.0 C15 A:393600 2.7 8.1 1.0 C12 A:393600 2.7 9.4 1.0 O A:VAL47 3.1 8.9 1.0 O A:HOH1083 3.4 19.8 1.0 O A:HOH1017 3.6 10.8 1.0 NE1 A:TRP20 3.7 9.4 1.0 C A:VAL47 3.7 8.1 1.0 CD1 A:TYR48 3.8 10.3 1.0 CD1 A:TRP20 3.8 10.0 1.0 CG1 A:VAL47 3.9 11.5 1.0 CA A:TYR48 4.0 7.0 1.0 C11 A:393600 4.0 12.2 1.0 C16 A:393600 4.0 11.2 1.0 CG2 A:VAL47 4.1 9.6 1.0 N A:TYR48 4.1 8.0 1.0 CE1 A:TYR48 4.4 7.5 1.0 CB A:VAL47 4.4 12.2 1.0 O A:HOH1001 4.5 13.0 1.0 C10 A:393600 4.5 10.0 1.0 O A:HOH1168 4.6 16.8 1.0 CG A:TYR48 4.7 9.1 1.0 CA A:VAL47 4.7 10.1 1.0 CE2 A:TRP20 4.8 8.4 1.0 CB A:TYR48 4.8 10.2 1.0 C A:TYR48 4.9 10.3 1.0 CG A:TRP20 4.9 8.7 1.0

H.Steuber, A.Heine, G.Klebe. Structural and Thermodynamic Study on Aldose Reductase: Nitro-Substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol. V. 368 618 2007.
ISSN: ISSN 0022-2836
PubMed: 17368668
DOI: 10.1016/J.JMB.2006.12.004