Fluorine in PDB 5liu: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388, PDB code: 5liu 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)	25.99 / 1.75
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	79.393, 79.393, 50.093, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 25.3

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388 (pdb code 5liu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388, PDB code: 5liu:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and the Inhibitor IDD388 within 5.0Å range: probe atom residue distance (Å) B Occ X:F402 b:50.4 occ:1.00 F9 X:388402 0.0 50.4 1.0 C7 X:388402 1.3 47.0 1.0 C6 X:388402 2.3 44.1 1.0 C2 X:388402 2.4 50.9 1.0 C1 X:388402 2.9 43.4 1.0 O12 X:388402 2.9 32.0 1.0 CD2 X:LEU301 3.1 28.8 1.0 N10 X:388402 3.1 39.5 1.0 C11 X:388402 3.2 41.1 1.0 CD1 X:LEU301 3.5 38.6 1.0 C5 X:388402 3.6 50.2 1.0 C3 X:388402 3.7 49.9 1.0 CH2 X:TRP80 3.7 22.2 1.0 CZ2 X:TRP80 3.9 17.8 1.0 CG X:LEU301 3.9 31.2 1.0 C4 X:388402 4.1 52.4 1.0 C8 X:388402 4.4 37.8 1.0 CE2 X:PHE116 4.4 26.9 1.0 CD1 X:PHE123 4.6 26.6 1.0 NE1 X:TRP112 4.7 21.3 0.6 CE1 X:PHE123 4.7 27.4 1.0 O X:HOH609 4.7 24.4 1.0 CZ X:PHE116 4.7 23.2 1.0 C9 X:388402 4.8 39.2 1.0 CZ3 X:TRP80 4.9 20.3 1.0 CB X:LEU301 4.9 26.9 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