Bromine 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
Chlorine	(Cl)	2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor MK319, PDB code: 5liw:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br 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:Br402 b:40.3 occ:1.00 BR2 X:1WX402 0.0 40.3 1.0 C6 X:1WX402 1.9 32.0 1.0 C4 X:1WX402 2.8 30.7 1.0 C5 X:1WX402 2.9 34.9 1.0 F25 X:1WX402 3.0 33.3 1.0 F26 X:1WX402 3.1 35.8 1.0 OG X:SER304 3.3 42.9 1.0 CE2 X:TRP112 3.4 30.8 1.0 NE1 X:TRP112 3.5 29.5 1.0 CZ2 X:TRP112 3.6 30.4 1.0 CB X:SER304 3.7 42.7 1.0 CZ X:PHE116 3.8 28.8 1.0 CB X:LEU302 3.9 41.2 1.0 CD1 X:LEU302 3.9 39.6 1.0 CD2 X:TRP112 4.1 26.8 1.0 C2 X:1WX402 4.1 32.9 1.0 C3 X:1WX402 4.1 32.7 1.0 CD1 X:TRP112 4.2 27.9 1.0 CH2 X:TRP112 4.3 29.8 1.0 CE1 X:PHE116 4.4 27.1 1.0 OE1 X:GLN114 4.4 30.5 1.0 CG X:TRP112 4.5 27.4 1.0 CG X:LEU302 4.6 42.4 1.0 O X:HOH635 4.6 35.6 1.0 C1 X:1WX402 4.7 34.4 1.0 CE3 X:TRP112 4.7 28.3 1.0 CE2 X:PHE116 4.8 28.0 1.0 CZ3 X:TRP112 4.8 26.4 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br403 b:36.0 occ:1.00 BR2 X:1WX403 0.0 36.0 1.0 C6 X:1WX403 1.9 37.2 1.0 C5 X:1WX403 2.8 39.0 1.0 C4 X:1WX403 2.8 35.7 1.0 F26 X:1WX403 3.0 38.3 1.0 O20 X:1WX402 3.0 27.4 1.0 F25 X:1WX403 3.0 39.9 1.0 C11 X:1WX402 3.4 34.5 1.0 O17 X:1WX402 3.4 31.2 1.0 C19 X:1WX402 3.6 24.4 1.0 C13 X:1WX402 3.6 32.8 1.0 C18 X:1WX402 3.7 27.3 1.0 F24 X:1WX402 3.8 34.5 1.0 CZ3 X:TRP80 3.8 28.1 1.0 CG1 X:VAL48 3.8 25.2 1.0 C10 X:1WX402 3.9 32.6 1.0 CH2 X:TRP80 4.0 31.9 1.0 NE2 X:HIS111 4.0 26.1 1.0 N8 X:1WX402 4.0 33.9 1.0 C3 X:1WX403 4.1 40.0 1.0 C2 X:1WX403 4.1 41.8 1.0 CE1 X:HIS111 4.2 23.9 1.0 C15 X:1WX402 4.3 34.3 1.0 C9 X:1WX402 4.4 33.7 1.0 C12 X:1WX402 4.5 36.6 1.0 C1 X:1WX403 4.6 36.5 1.0 O21 X:1WX402 4.6 25.1 1.0 CG2 X:VAL48 4.6 29.3 1.0 CE1 X:TYR49 4.7 24.3 1.0 C14 X:1WX402 4.7 35.0 1.0 C2 X:1WX402 4.8 32.9 1.0 CE3 X:TRP80 4.8 26.1 1.0 CD2 X:HIS111 4.8 26.3 1.0 CB X:VAL48 4.9 28.7 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