Chlorine in PDB 5ha7: Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121

All present enzymatic activity of Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121:
1.1.1.21;

The structure of Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121, PDB code: 5ha7 was solved by M.R.Sawaya, D.Cascio, G.K.Balendiran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.18 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.306, 85.917, 104.370, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.5

The binding sites of Chlorine atom in the Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121 (pdb code 5ha7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121, PDB code: 5ha7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121


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 Nadp+ and WY14643 in Space Group P212121 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:39.3 occ:0.60 CL6 A:WY1402 0.0 39.3 0.6 C6 A:WY1402 1.8 25.1 0.6 N1 A:WY1402 2.8 23.1 0.6 C5 A:WY1402 2.8 22.0 0.6 O A:VAL47 3.4 15.7 1.0 NE1 A:TRP20 3.5 16.0 1.0 O A:HOH612 3.6 47.0 1.0 O A:HOH739 3.7 37.9 1.0 CD1 A:TRP20 3.8 13.4 1.0 CG2 A:VAL47 4.0 17.0 1.0 O A:HOH772 4.0 48.0 1.0 C2 A:WY1402 4.0 21.2 0.6 C4 A:WY1402 4.1 21.7 0.6 C A:VAL47 4.1 14.6 1.0 CG1 A:VAL47 4.2 14.5 1.0 CD1 A:TYR48 4.3 13.5 1.0 N3 A:WY1402 4.5 21.5 0.6 CB A:VAL47 4.6 15.7 1.0 CE2 A:TRP20 4.6 15.9 1.0 CA A:TYR48 4.6 12.2 1.0 N A:TYR48 4.7 14.1 1.0 O A:HOH622 4.8 16.7 1.0 CE1 A:TYR48 4.9 11.9 1.0 CA A:VAL47 4.9 13.9 1.0

Chlorine binding site 2 out of 2 in the Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Aldose Reductase in Complex with Nadp+ and WY14643 in Space Group P212121 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:37.1 occ:0.60 CL6 B:WY1402 0.0 37.1 0.6 C6 B:WY1402 1.8 22.8 0.6 N1 B:WY1402 2.7 22.6 0.6 C5 B:WY1402 2.8 25.9 0.6 O B:VAL47 3.4 14.2 1.0 NE1 B:TRP20 3.5 16.3 1.0 CD1 B:TRP20 3.8 15.1 1.0 O B:HOH756 3.9 51.5 1.0 CG2 B:VAL47 3.9 17.9 1.0 O B:HOH733 3.9 40.0 1.0 C2 B:WY1402 4.0 22.7 0.6 C B:VAL47 4.1 14.1 1.0 C4 B:WY1402 4.1 25.3 0.6 CG1 B:VAL47 4.1 14.9 1.0 CD1 B:TYR48 4.3 14.3 1.0 CB B:VAL47 4.5 15.8 1.0 N3 B:WY1402 4.5 21.4 0.6 CE2 B:TRP20 4.6 15.4 1.0 N B:TYR48 4.6 13.3 1.0 CA B:TYR48 4.6 13.2 1.0 CE1 B:TYR48 4.7 13.1 1.0 O B:HOH628 4.8 18.7 1.0 CA B:VAL47 4.9 13.4 1.0 CG B:TRP20 5.0 14.0 1.0

M.R.Sawaya, M.Verma, V.Balendiran, N.P.Rath, D.Cascio, G.K.Balendiran. Characterization of Wy 14,643 and Its Complex with Aldose Reductase. Sci Rep V. 6 34394 2016.
ISSN: ESSN 2045-2322
PubMed: 27721416
DOI: 10.1038/SREP34394