Chlorine in PDB 5liw: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319, PDB code: 5liw 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)	23.09 / 1.75
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	79.585, 79.585, 49.854, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 20.9

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319 also contains other interesting chemical elements:

Fluorine	(F)	8 atoms
Bromine	(Br)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319 (pdb code 5liw). 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 AKR1B10 Complexed with Nadp+ and the Inhibitor MK319, PDB code: 5liw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319


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 MK319 within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl402 b:33.8 occ:1.00 CL2 X:1WX402 0.0 33.8 1.0 C15 X:1WX402 1.8 34.3 1.0 C14 X:1WX402 2.7 35.0 1.0 C13 X:1WX402 2.8 32.8 1.0 C3 X:1WX403 3.5 40.0 1.0 F27 X:1WX403 3.5 43.9 1.0 CZ2 X:TRP21 3.6 31.9 1.0 N8 X:1WX403 3.6 43.9 1.0 C5 X:1WX403 3.7 39.0 1.0 O17 X:1WX403 3.7 41.3 1.0 C1 X:1WX403 3.8 36.5 1.0 O20 X:1WX403 3.8 40.6 1.0 C11 X:1WX403 3.9 43.0 1.0 C9 X:1WX403 3.9 45.5 1.0 CZ3 X:TRP220 4.0 35.1 1.0 C10 X:1WX403 4.0 44.6 1.0 C12 X:1WX402 4.0 36.6 1.0 C11 X:1WX402 4.1 34.5 1.0 NE1 X:TRP21 4.1 33.0 1.0 C18 X:1WX403 4.1 40.2 1.0 CE2 X:TRP21 4.1 28.8 1.0 F26 X:1WX403 4.2 38.3 1.0 C19 X:1WX403 4.2 44.9 1.0 C6 X:1WX403 4.3 37.2 1.0 C2 X:1WX403 4.3 41.8 1.0 C7 X:1WX403 4.3 41.5 1.0 C4 X:1WX403 4.5 35.7 1.0 C10 X:1WX402 4.5 32.6 1.0 CH2 X:TRP21 4.5 31.6 1.0 C13 X:1WX403 4.7 41.9 1.0 CH2 X:TRP220 4.8 33.1 1.0 O16 X:1WX403 4.8 46.9 1.0 O X:HOH631 4.8 40.8 1.0 C12 X:1WX403 4.8 44.3 1.0 CE3 X:TRP220 4.9 35.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319


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 AKR1B10 Complexed with Nadp+ and the Inhibitor MK319 within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl403 b:43.5 occ:1.00 CL2 X:1WX403 0.0 43.5 1.0 C15 X:1WX403 1.8 42.5 1.0 C14 X:1WX403 2.8 44.6 1.0 C13 X:1WX403 2.8 41.9 1.0 CB X:PRO219 3.5 39.3 1.0 C X:PRO219 3.6 36.8 1.0 N X:TRP220 3.7 35.0 1.0 O X:PRO219 3.7 36.1 1.0 CA X:TRP220 3.9 35.9 1.0 CB X:TRP220 3.9 35.4 1.0 C12 X:1WX403 4.0 44.3 1.0 C11 X:1WX403 4.1 43.0 1.0 CA X:PRO219 4.2 33.2 1.0 CG X:PRO219 4.5 43.0 1.0 CE3 X:TRP220 4.6 35.6 1.0 C10 X:1WX403 4.6 44.6 1.0 CD2 X:LEU301 4.8 46.5 0.7 CG X:TRP220 5.0 34.9 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