Chlorine in PDB 6ky6: Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221

The structure of Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221, PDB code: 6ky6 was solved by C.Y.Zhang, Z.Z.Min, X.M.Liu, C.Wang, W.R.Tang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.23 / 2.07
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.128, 84.128, 185.765, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 25.6

The binding sites of Chlorine atom in the Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 (pdb code 6ky6). 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 Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221, PDB code: 6ky6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:63.9 occ:1.00 S1 B:EPR302 3.6 73.9 1.0 CZ2 A:TRP86 3.9 18.0 1.0 CG B:GLU27 3.9 21.6 1.0 OE2 B:GLU27 4.1 28.8 1.0 CH2 A:TRP86 4.4 18.6 1.0 CG A:PRO87 4.4 14.4 1.0 CE2 B:TYR57 4.4 25.8 1.0 CD B:GLU27 4.5 23.9 1.0 CE2 A:TRP86 4.6 17.5 1.0 C12 B:EPR302 4.6 70.9 1.0 CD1 A:TRP118 4.6 21.4 1.0 CG A:TRP118 4.7 18.6 1.0 S B:EPR302 4.7 67.8 1.0 OH B:TYR57 4.8 29.0 1.0 CD2 A:TRP118 4.9 21.1 1.0 NE1 A:TRP118 5.0 22.0 1.0

Chlorine binding site 2 out of 5 in the Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:60.1 occ:1.00 OH A:TYR49 3.0 24.1 1.0 ND2 A:ASN254 3.1 18.2 1.0 CE2 A:TYR49 3.4 23.9 1.0 CB A:ALA245 3.4 38.6 1.0 CZ A:TYR49 3.4 22.4 1.0 CB A:ASN254 3.4 23.5 1.0 CG A:PRO243 3.6 22.1 1.0 CG A:ASN254 3.7 23.0 1.0 CB A:PRO243 4.0 21.9 1.0 CD2 A:LEU251 4.0 27.2 1.0 O A:PRO243 4.1 25.3 1.0 CA A:LEU251 4.3 24.9 1.0 N A:ALA245 4.4 34.0 1.0 CD2 A:TYR49 4.4 23.1 1.0 O A:HIS250 4.5 21.0 1.0 CA A:ALA245 4.5 36.5 1.0 CE1 A:TYR49 4.6 21.8 1.0 C A:PRO243 4.6 23.6 1.0 CD A:PRO243 4.6 20.9 1.0 O A:GLY17 4.7 24.8 1.0 O A:LEU251 4.8 22.8 1.0 CA A:PRO243 4.9 21.7 1.0 N A:LEU251 4.9 22.7 1.0 CA A:ASN254 4.9 25.1 1.0 C A:LYS244 4.9 28.6 1.0 C A:HIS250 4.9 22.1 1.0 OD1 A:ASN254 5.0 21.8 1.0 CG A:LEU251 5.0 26.0 1.0

Chlorine binding site 3 out of 5 in the Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:65.3 occ:1.00 S1 A:EPR302 3.6 70.0 1.0 CZ2 B:TRP86 3.9 20.4 1.0 CG A:GLU27 3.9 21.0 1.0 OE2 A:GLU27 4.1 31.0 1.0 CH2 B:TRP86 4.3 20.9 1.0 CE2 A:TYR57 4.4 26.1 1.0 CG B:PRO87 4.4 15.4 1.0 CD A:GLU27 4.6 24.2 1.0 CE2 B:TRP86 4.6 19.8 1.0 CD1 B:TRP118 4.6 21.3 1.0 C12 A:EPR302 4.6 68.1 1.0 CG B:TRP118 4.6 18.6 1.0 S A:EPR302 4.8 62.2 1.0 OH A:TYR57 4.9 30.7 1.0 CD2 B:TRP118 4.9 21.3 1.0 NE1 B:TRP118 4.9 22.6 1.0

Chlorine binding site 4 out of 5 in the Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:62.0 occ:1.00 O B:HOH500 2.7 14.5 1.0 O B:ASN120 3.3 17.5 1.0 O B:HOH466 3.5 34.8 1.0 C B:ASN120 3.7 18.1 1.0 CA B:PRO121 3.8 19.7 1.0 O B:ILE123 3.9 17.7 1.0 N B:PRO121 3.9 19.5 1.0 O B:HOH541 4.0 45.1 1.0 O B:HOH467 4.0 13.9 1.0 N B:ASN120 4.1 16.6 1.0 CB B:PRO119 4.3 15.4 1.0 CB B:LEU125 4.5 21.4 1.0 CA B:ASN120 4.6 16.1 1.0 CD1 B:LEU125 4.6 23.6 1.0 C B:PRO121 4.7 21.4 1.0 CA B:PRO119 4.7 14.8 1.0 CD1 B:LEU153 4.8 20.8 1.0 N B:LEU125 4.8 18.0 1.0 C B:PRO119 4.8 15.1 1.0 O B:PRO121 4.9 23.4 1.0 CB B:PRO121 4.9 19.9 1.0 CD2 B:LEU125 4.9 25.9 1.0 CG B:LEU125 4.9 24.1 1.0 CA B:LEU125 4.9 21.0 1.0 CD2 B:LEU153 5.0 22.8 1.0 CD B:PRO121 5.0 19.6 1.0

Chlorine binding site 5 out of 5 in the Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:72.8 occ:1.00 N B:MET1 3.0 43.5 1.0 O B:HOH521 3.4 55.4 1.0 CA B:MET1 4.4 42.2 1.0 O B:MET1 4.8 41.6 1.0 C B:MET1 5.0 42.1 1.0 CB B:MET1 5.0 42.1 1.0

C.Y.Zhang, Z.Z.Min, X.M.Liu, C.Wang, W.R.Tang. Crystal Struture of A Thermostable Aldo-Keto Reductase TM1743 in Complexs with Inhibitor Epalrestat in Space Group P3221 To Be Published.