Chlorine in PDB 2ipw: Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid

All present enzymatic activity of Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid:
1.1.1.21;

The structure of Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid, PDB code: 2ipw was solved by D.H.T.Harrison, E.Pape, J.M.Brownlee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.038, 66.245, 92.398, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 26.8

The binding sites of Chlorine atom in the Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid (pdb code 2ipw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid, PDB code: 2ipw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl317 b:23.6 occ:1.00 CL1 A:2CL317 0.0 23.6 1.0 C2 A:2CL317 1.8 18.6 1.0 C3 A:2CL317 2.7 18.9 1.0 C1 A:2CL317 2.7 18.9 1.0 C7 A:2CL317 3.0 12.6 1.0 CB A:ALA298 3.4 15.4 1.0 CH2 A:TRP20 3.6 9.8 1.0 C8 A:2CL317 3.7 11.8 1.0 O1 A:2CL317 3.8 14.0 1.0 O A:HOH465 3.8 35.4 1.0 CZ3 A:TRP20 4.0 10.9 1.0 C4 A:2CL317 4.0 19.9 1.0 C6 A:2CL317 4.0 21.9 1.0 CZ2 A:TRP20 4.1 11.9 1.0 C4N A:NAP316 4.1 5.8 1.0 C5N A:NAP316 4.2 6.3 1.0 CA A:ALA298 4.2 13.7 1.0 O A:HOH423 4.3 23.7 1.0 O A:HOH469 4.3 24.9 1.0 C5 A:2CL317 4.5 19.8 1.0 O2 A:2CL317 4.6 16.5 1.0 CZ2 A:TRP111 4.7 12.0 1.0 CE3 A:TRP20 4.7 11.1 1.0 CE2 A:TRP20 4.7 8.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of C298A W219Y Aldose Reductase Complexed with Dichlorophenylacetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl317 b:20.6 occ:1.00 CL2 A:2CL317 0.0 20.6 1.0 C6 A:2CL317 1.8 21.9 1.0 C5 A:2CL317 2.7 19.8 1.0 C1 A:2CL317 2.8 18.9 1.0 C7 A:2CL317 3.1 12.6 1.0 C8 A:2CL317 3.6 11.8 1.0 CG1 A:VAL47 3.7 10.8 1.0 NE1 A:TRP20 3.7 8.6 1.0 O1 A:2CL317 3.8 14.0 1.0 CG2 A:VAL47 4.0 13.5 1.0 C4 A:2CL317 4.0 19.9 1.0 C2 A:2CL317 4.0 18.6 1.0 CD1 A:TRP20 4.1 6.0 1.0 CE1 A:TYR48 4.1 13.7 1.0 CD1 A:TYR48 4.2 10.5 1.0 O2 A:2CL317 4.3 16.5 1.0 CE2 A:TRP20 4.4 8.5 1.0 CB A:VAL47 4.4 13.0 1.0 C3 A:2CL317 4.5 18.9 1.0 O A:VAL47 4.6 9.5 1.0 O A:HOH469 4.8 24.9 1.0 C A:VAL47 4.8 10.7 1.0 CZ2 A:TRP20 4.9 11.9 1.0 CG A:TRP20 4.9 8.4 1.0

J.M.Brownlee, E.Carlson, A.C.Milne, E.Pape, D.H.Harrison. Structural and Thermodynamic Studies of Simple Aldose Reductase-Inhibitor Complexes. Bioorg.Chem. V. 34 424 2006.
ISSN: ISSN 0045-2068
PubMed: 17083960
DOI: 10.1016/J.BIOORG.2006.09.004