Chlorine in PDB 5liy: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK204

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK204, PDB code: 5liy 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)	28.24 / 2.05
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	79.458, 79.458, 49.418, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 22.2

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK204 also contains other interesting chemical elements:

Bromine

(Br)

10 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK204 (pdb code 5liy). 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 MK204, PDB code: 5liy:
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 MK204


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 MK204 within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl402 b:45.5 occ:0.55 CL2 X:DQP402 0.0 45.5 0.6 C15 X:DQP402 1.8 45.0 0.6 C14 X:DQP402 2.8 47.7 0.6 C13 X:DQP402 2.8 39.8 0.6 C2 X:DQP402 3.5 45.3 0.5 C18 X:DQP402 3.6 58.4 0.5 C1 X:DQP402 3.6 48.5 0.5 N8 X:DQP402 3.7 57.8 0.5 CZ2 X:TRP21 3.7 46.5 1.0 C4 X:DQP402 3.7 34.6 0.5 CZ3 X:TRP220 4.0 55.6 1.0 BR5 X:DQP402 4.1 45.6 0.5 C3 X:DQP402 4.1 50.2 0.5 C12 X:DQP402 4.1 49.0 0.6 C11 X:DQP402 4.1 35.7 0.6 C6 X:DQP402 4.1 44.8 0.5 NE1 X:TRP21 4.1 35.1 1.0 C19 X:DQP402 4.2 54.8 0.5 CE2 X:TRP21 4.2 48.5 1.0 C7 X:DQP402 4.2 49.3 0.5 C5 X:DQP402 4.3 48.5 0.5 C9 X:DQP402 4.3 58.7 0.5 BR7 X:DQP402 4.3 43.3 0.5 O17 X:DQP402 4.4 62.3 0.5 C10 X:DQP402 4.4 51.2 0.5 O21 X:DQP402 4.4 54.7 0.5 C11 X:DQP402 4.5 56.2 0.5 C10 X:DQP402 4.6 36.7 0.6 CH2 X:TRP21 4.6 50.7 1.0 CH2 X:TRP220 4.8 50.9 1.0 CE3 X:TRP220 4.8 54.4 1.0 O20 X:DQP402 4.8 62.4 0.5

Chlorine binding site 2 out of 2 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK204


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 MK204 within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl402 b:54.7 occ:0.45 CL2 X:DQP402 0.0 54.7 0.5 C15 X:DQP402 1.8 56.9 0.5 C13 X:DQP402 2.7 54.1 0.5 C14 X:DQP402 2.8 54.9 0.5 N X:TRP220 3.5 49.1 1.0 CB X:TRP220 3.5 56.2 1.0 CA X:TRP220 3.5 51.3 1.0 C X:PRO219 3.5 46.8 1.0 O X:PRO219 3.6 51.8 1.0 CB X:PRO219 3.8 62.1 1.0 C11 X:DQP402 4.0 56.2 0.5 C12 X:DQP402 4.1 59.0 0.5 CA X:PRO219 4.3 58.3 1.0 C10 X:DQP402 4.6 51.2 0.5 CE3 X:TRP220 4.6 54.4 1.0 CG X:TRP220 4.7 54.6 1.0 CG X:PRO219 4.8 59.3 1.0 C X:TRP220 5.0 47.8 1.0 CD2 X:TRP220 5.0 56.4 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