Chlorine in PDB 4xk2: Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666

The structure of Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666, PDB code: 4xk2 was solved by O.A.Gasiorowska, K.B.Handing, I.G.Shabalin, P.Sroka, B.S.Hillerich, J.Bonanno, R.Seidel, S.C.Almo, W.Minor, New York Structural Genomicsresearch Consortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	105.110, 105.110, 479.569, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 18.5

The structure of Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666 also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666 (pdb code 4xk2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666, PDB code: 4xk2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666


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 Aldo-Keto Reductase From Polaromonas Sp. JS666 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:41.2 occ:1.00 O A:HOH825 3.1 69.7 1.0 O A:HOH862 3.2 60.8 1.0 N A:TRP217 3.3 47.3 1.0 N A:LEU215 3.3 35.4 1.0 CA A:SER213 3.5 33.7 1.0 CB A:LEU215 3.5 39.1 1.0 N A:GLY218 3.6 49.8 1.0 C A:SER213 3.6 32.9 1.0 CA A:TRP217 3.6 50.4 1.0 CA A:LEU215 3.7 38.1 1.0 C A:LEU215 3.7 40.0 1.0 N A:GLY216 3.8 40.6 1.0 N A:PRO214 3.9 32.7 1.0 O A:SER213 4.0 33.1 1.0 CB A:SER213 4.0 35.1 1.0 O A:HOH877 4.1 44.2 0.5 CD A:PRO214 4.1 32.6 1.0 C A:TRP217 4.1 50.6 1.0 C A:GLY216 4.3 44.9 1.0 CG A:LEU215 4.3 39.9 1.0 OG A:SER213 4.3 37.0 1.0 O A:LEU215 4.4 40.9 1.0 C A:PRO214 4.4 33.9 1.0 O A:HOH878 4.5 72.1 1.0 CA A:GLY216 4.6 42.9 1.0 CA A:GLY218 4.7 50.7 1.0 N A:SER213 4.8 32.2 1.0 CA A:PRO214 4.8 32.6 1.0 CG A:PRO214 4.8 32.4 1.0 CD1 A:LEU215 4.9 41.0 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666


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 Aldo-Keto Reductase From Polaromonas Sp. JS666 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:33.9 occ:1.00 O A:HOH609 3.0 29.8 1.0 O A:HOH598 3.1 35.9 1.0 NE2 A:GLN138 3.2 28.4 1.0 CG A:PRO135 4.0 27.9 1.0 CB A:GLN138 4.1 27.9 1.0 CG A:GLN138 4.1 28.2 1.0 CD A:GLN138 4.1 28.4 1.0 CD A:PRO135 4.4 27.8 1.0 O A:HOH615 4.8 42.4 1.0 CB A:PRO135 4.9 28.0 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:66.1 occ:1.00 N B:LEU215 3.2 68.7 1.0 CB B:LEU215 3.4 74.0 1.0 N B:TRP217 3.4 83.0 1.0 CA B:SER213 3.5 61.7 1.0 C B:SER213 3.5 63.2 1.0 CA B:LEU215 3.6 72.8 1.0 N B:GLY218 3.7 84.5 1.0 C B:LEU215 3.7 73.7 1.0 N B:GLY216 3.7 74.2 1.0 CA B:TRP217 3.8 87.5 1.0 N B:PRO214 3.8 63.7 1.0 O B:HOH676 3.9 65.5 1.0 O B:SER213 3.9 62.8 1.0 CD B:PRO214 4.0 64.7 1.0 CB B:SER213 4.1 63.9 1.0 CG B:LEU215 4.1 75.7 1.0 C B:TRP217 4.2 85.8 1.0 C B:PRO214 4.3 65.8 1.0 C B:GLY216 4.4 79.1 1.0 O B:LEU215 4.4 74.7 1.0 OG B:SER213 4.4 67.8 1.0 CA B:GLY216 4.6 75.7 1.0 CD1 B:LEU215 4.6 79.2 1.0 CG B:PRO214 4.6 64.9 1.0 CA B:PRO214 4.7 63.8 1.0 N B:SER213 4.7 59.5 1.0 CA B:GLY218 4.7 84.3 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:54.5 occ:1.00 N C:TRP217 3.2 61.5 1.0 N C:LEU215 3.3 47.3 1.0 CA C:SER213 3.5 43.6 1.0 N C:GLY218 3.5 68.9 1.0 CB C:LEU215 3.6 51.8 1.0 CA C:TRP217 3.6 67.7 1.0 C C:SER213 3.6 43.2 1.0 CA C:LEU215 3.7 50.9 1.0 C C:LEU215 3.7 52.4 1.0 N C:GLY216 3.7 53.3 1.0 O C:SER213 3.9 43.9 1.0 CB C:SER213 4.0 45.2 1.0 N C:PRO214 4.0 43.5 1.0 C C:TRP217 4.1 68.5 1.0 CD C:PRO214 4.1 44.3 1.0 C C:GLY216 4.2 58.5 1.0 OG C:SER213 4.3 47.9 1.0 O C:LEU215 4.3 52.9 1.0 CG C:LEU215 4.4 52.0 1.0 CA C:GLY216 4.5 55.0 1.0 C C:PRO214 4.5 45.4 1.0 CA C:GLY218 4.6 70.1 1.0 N C:SER213 4.7 42.6 1.0 CA C:PRO214 4.8 43.3 1.0 CG C:PRO214 4.9 43.9 1.0 CB C:TRP217 5.0 69.4 1.0 CD1 C:LEU215 5.0 54.5 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:38.3 occ:1.00 O C:HOH560 3.0 32.4 1.0 O C:HOH579 3.0 35.6 1.0 NE2 C:GLN138 3.1 32.0 1.0 CG C:PRO135 4.0 31.3 1.0 CD C:GLN138 4.1 32.2 1.0 CB C:GLN138 4.1 31.1 1.0 CG C:GLN138 4.2 31.6 1.0 CD C:PRO135 4.3 30.8 1.0 O C:HOH588 4.8 43.3 1.0 CB C:PRO135 4.9 31.1 1.0

O.A.Gasiorowska, K.B.Handing, I.G.Shabalin, P.Sroka, W.Minor. Crystal Structure of Aldo-Keto Reductase From Polaromonas Sp. JS666 To Be Published.