Chlorine in PDB 5ou0: Crystal Structure of Human AKR1B1 Complexed with Nadp+ and Compound 37

All present enzymatic activity of Crystal Structure of Human AKR1B1 Complexed with Nadp+ and Compound 37:
1.1.1.21;

The structure of Crystal Structure of Human AKR1B1 Complexed with Nadp+ and Compound 37, PDB code: 5ou0 was solved by A.Cousido-Siah, F.X.Ruiz, A.Mitschler, K.Metwally, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.50 / 0.94
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.758, 46.771, 47.157, 76.45, 67.76, 78.18
R / Rfree (%)	12.9 / 14.3

The binding sites of Chlorine atom in the Crystal Structure of Human AKR1B1 Complexed with Nadp+ and Compound 37 (pdb code 5ou0). 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 Human AKR1B1 Complexed with Nadp+ and Compound 37, PDB code: 5ou0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human AKR1B1 Complexed with Nadp+ and Compound 37


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 Human AKR1B1 Complexed with Nadp+ and Compound 37 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:17.4 occ:0.82 CL1 A:AV5402 0.0 17.4 0.8 C16 A:AV5402 1.7 14.0 0.8 CL1 A:AV5402 2.3 17.7 0.2 O A:HOH841 2.6 25.1 0.3 C15 A:AV5402 2.7 12.8 0.8 C14 A:AV5402 2.7 14.5 0.2 C14 A:AV5402 2.8 12.3 0.8 C16 A:AV5402 2.8 15.9 0.2 CE3 A:TRP219 3.4 20.1 0.6 CE3 A:TRP219 3.5 20.4 0.4 O A:HOH841 3.6 18.8 0.7 O A:HOH806 3.6 26.4 0.9 O A:HOH756 3.7 18.0 1.0 CZ3 A:TRP219 3.8 20.3 0.4 CD2 A:TRP219 3.9 19.6 0.6 C12 A:AV5402 3.9 12.9 0.2 CB A:TRP219 4.0 19.7 0.6 C13 A:AV5402 4.0 10.9 0.8 C15 A:AV5402 4.0 14.9 0.2 C12 A:AV5402 4.1 11.4 0.8 CZ3 A:TRP219 4.2 20.0 0.6 CG A:TRP219 4.2 19.8 0.6 CD2 A:TRP219 4.2 20.3 0.4 C11 A:AV5402 4.6 10.2 0.8 CH2 A:TRP219 4.6 20.2 0.4 O A:HOH900 4.7 28.9 1.0 CG A:TRP219 4.8 20.4 0.4 O A:HOH620 4.9 19.1 1.0 C11 A:AV5402 4.9 12.0 0.2 C13 A:AV5402 5.0 13.7 0.2 CB A:TRP219 5.0 20.4 0.4 CE2 A:TRP219 5.0 19.4 0.6 CE2 A:TRP219 5.0 20.4 0.4

Chlorine binding site 2 out of 2 in the Crystal Structure of Human AKR1B1 Complexed with Nadp+ and Compound 37


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 Human AKR1B1 Complexed with Nadp+ and Compound 37 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:17.7 occ:0.18 CL1 A:AV5402 0.0 17.7 0.2 O A:HOH841 0.4 25.1 0.3 O A:HOH841 1.5 18.8 0.7 C16 A:AV5402 1.8 15.9 0.2 O A:HOH806 2.3 26.4 0.9 CL1 A:AV5402 2.3 17.4 0.8 C16 A:AV5402 2.7 14.0 0.8 C15 A:AV5402 2.8 14.9 0.2 C14 A:AV5402 2.8 14.5 0.2 C14 A:AV5402 2.8 12.3 0.8 O A:HOH620 3.0 19.1 1.0 O A:HOH756 3.3 18.0 1.0 O A:HOH900 3.5 28.9 1.0 C15 A:AV5402 3.7 12.8 0.8 O A:HOH816 3.9 21.0 1.0 C12 A:AV5402 4.0 11.4 0.8 N A:SER302 4.0 17.5 1.0 CB A:SER302 4.1 21.2 1.0 C12 A:AV5402 4.1 12.9 0.2 C13 A:AV5402 4.1 13.7 0.2 OG A:SER302 4.3 21.8 1.0 N A:LEU301 4.4 15.2 1.0 C11 A:AV5402 4.6 12.0 0.2 C13 A:AV5402 4.6 10.9 0.8 CA A:SER302 4.6 18.9 1.0 O A:HOH721 4.7 9.0 0.7 CB A:LEU301 4.7 16.4 1.0 C11 A:AV5402 4.8 10.2 0.8 C A:LEU301 4.9 16.7 1.0 O A:HOH732 4.9 11.7 1.0 CA A:LEU301 4.9 16.0 1.0

I.Crespo, J.Gimenez-Dejoz, S.Porte, A.Cousido-Siah, A.Mitschler, A.Podjarny, H.Pratsinis, D.Kletsas, X.Pares, F.X.Ruiz, K.Metwally, J.Farres. Design, Synthesis, Structure-Activity Relationships and X-Ray Structural Studies of Novel 1-Oxopyrimido[4,5-C]Quinoline-2-Acetic Acid Derivatives As Selective and Potent Inhibitors of Human Aldose Reductase. Eur J Med Chem V. 152 160 2018.
ISSN: ISSN 1768-3254
PubMed: 29705708
DOI: 10.1016/J.EJMECH.2018.04.015