Chlorine in PDB 5lix: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK184

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK184, PDB code: 5lix was solved by A.Cousido-Siah, F.X.Ruiz, A.Mitschler, J.Fanfrlik, M.Kamlar, J.Vesely, P.Hobza, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.10 / 1.95
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	79.565, 79.565, 50.061, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 24.3

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK184 also contains other interesting chemical elements:

Bromine

(Br)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK184 (pdb code 5lix). 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 Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK184, PDB code: 5lix:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK184


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 AKR1B10 Complexed with Nadp+ and the Inhibitor MK184 within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl402 b:36.7 occ:0.60 CL X:MK4402 0.0 36.7 0.6 C17 X:MK4402 1.7 28.4 0.6 C19 X:MK4402 2.7 31.8 0.6 C16 X:MK4402 2.7 35.4 0.6 O X:VAL48 3.3 32.2 1.0 NE1 X:TRP21 3.5 43.9 1.0 CD1 X:TRP21 3.7 41.7 1.0 CD1 X:TYR49 3.9 26.3 1.0 C20 X:MK4402 4.0 33.9 0.6 C X:VAL48 4.0 28.3 1.0 C15 X:MK4402 4.0 33.0 0.6 O X:HOH521 4.0 30.9 1.0 CA X:TYR49 4.1 26.8 1.0 CG1 X:VAL48 4.2 25.2 1.0 N X:TYR49 4.3 20.7 1.0 CG2 X:VAL48 4.4 29.6 1.0 C14 X:MK4402 4.5 31.6 0.6 CE1 X:TYR49 4.5 29.5 1.0 CE2 X:TRP21 4.7 51.4 1.0 CB X:VAL48 4.7 25.2 1.0 CG X:TYR49 4.8 23.7 1.0 CB X:TYR49 4.9 21.9 1.0 CG X:TRP21 4.9 39.1 1.0 C X:TYR49 5.0 25.4 1.0

A.Cousido-Siah, F.X.Ruiz, J.Fanfrlik, J.Gimenez-Dejoz, A.Mitschler, M.Kamlar, J.Vesely, H.Ajani, X.Pares, J.Farres, P.Hobza, A.D.Podjarny. IDD388 Polyhalogenated Derivatives As Probes For An Improved Structure-Based Selectivity of AKR1B10 Inhibitors. Acs Chem.Biol. V. 11 2693 2016.
ISSN: ESSN 1554-8937
PubMed: 27359042
DOI: 10.1021/ACSCHEMBIO.6B00382