Chlorine in PDB 4gab: Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat

The structure of Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat, PDB code: 4gab was solved by A.Cousido-Siah, F.X.Ruiz Figueras, A.Mitschler, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.50 / 1.60
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	89.022, 89.022, 78.220, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 19.5

The structure of Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat (pdb code 4gab). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat, PDB code: 4gab:

Chlorine binding site 1 out of 1 in the Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human AKR1B10 Mutant V301L Complexed with Nadp+ and Fidarestat within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:20.6 occ:0.48 O A:HOH501 0.1 20.6 0.2 ND1 A:HIS111 2.9 14.8 1.0 O A:LYS78 3.1 15.2 1.0 N A:VAL48 3.2 16.7 1.0 N A:TYR47 3.4 16.0 1.0 CB A:ALA46 3.6 13.8 1.0 CB A:TYR47 3.6 17.6 1.0 CB A:TRP80 3.7 16.2 1.0 N A:TRP80 3.7 14.8 1.0 CE1 A:HIS111 3.7 13.5 1.0 C A:LYS78 3.7 15.2 1.0 CB A:VAL48 3.8 20.8 1.0 CE3 A:TRP80 3.9 15.6 1.0 CA A:TYR47 3.9 15.5 1.0 CA A:TRP80 3.9 16.4 1.0 CG1 A:VAL48 3.9 18.0 1.0 CB A:LYS78 3.9 13.1 1.0 CG A:HIS111 4.0 12.9 1.0 C A:TYR47 4.0 19.6 1.0 C A:ALA46 4.1 17.6 1.0 CA A:VAL48 4.1 17.5 1.0 CA A:ALA46 4.1 12.9 1.0 C A:LEU79 4.2 15.3 1.0 CB A:HIS111 4.3 14.2 1.0 O A:HOH505 4.3 17.9 1.0 CA A:LYS78 4.4 12.3 1.0 CG A:TRP80 4.4 19.4 1.0 N A:LEU79 4.4 15.1 1.0 CD2 A:TRP80 4.4 15.0 1.0 CA A:LEU79 4.6 14.8 1.0 O A:LEU79 4.8 15.3 1.0 CG A:TYR47 4.8 17.4 1.0 CZ3 A:TRP80 4.9 16.0 1.0 NE2 A:HIS111 4.9 13.7 1.0 N A:LYS78 4.9 11.5 1.0

F.X.Ruiz, A.Cousido-Siah, A.Mitschler, J.Farres, X.Pares, A.Podjarny. X-Ray Structure of the V301L Aldo-Keto Reductase 1B10 Complexed with Nadp(+) and the Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity. Chem.Biol.Interact V. 202 178 2013.
ISSN: ISSN 0009-2797
PubMed: 23295227
DOI: 10.1016/J.CBI.2012.12.013