Fluorine in PDB 4wev: Crystal Structure of Human AKR1B10 Complexed with Nadp+ and Sulindac

The structure of Crystal Structure of Human AKR1B10 Complexed with Nadp+ and Sulindac, PDB code: 4wev was solved by A.Cousido-Siah, F.X.Ruiz, A.Mitschler, I.Crespo, S.Porte, X.Pares, J.Farres, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.14 / 1.45
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	78.848, 78.848, 50.127, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of Human AKR1B10 Complexed with Nadp+ and Sulindac (pdb code 4wev). 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 Sulindac, PDB code: 4wev:

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


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 Sulindac within 5.0Å range: probe atom residue distance (Å) B Occ X:F402 b:24.4 occ:1.00 F X:SUZ402 0.0 24.4 1.0 C15 X:SUZ402 1.4 19.7 1.0 C14 X:SUZ402 2.4 20.1 1.0 C16 X:SUZ402 2.4 34.1 1.0 O X:VAL48 3.0 13.1 1.0 C X:VAL48 3.5 11.8 1.0 CD1 X:TYR49 3.5 10.0 1.0 NE1 X:TRP21 3.6 20.4 1.0 CD1 X:TRP21 3.6 17.5 1.0 C13 X:SUZ402 3.6 17.1 1.0 CG1 X:VAL48 3.6 10.8 1.0 O X:HOH542 3.7 35.4 1.0 C17 X:SUZ402 3.7 28.0 1.0 CA X:TYR49 3.8 10.4 1.0 O X:HOH511 3.9 19.0 1.0 N X:TYR49 3.9 10.5 1.0 CG2 X:VAL48 4.0 14.2 1.0 C18 X:SUZ402 4.1 24.0 1.0 CE1 X:TYR49 4.2 11.2 1.0 CB X:VAL48 4.2 11.0 1.0 CA X:VAL48 4.5 11.9 1.0 CG X:TYR49 4.5 9.8 1.0 CB X:TYR49 4.6 10.1 1.0 CE2 X:TRP21 4.7 18.1 1.0 C X:TYR49 4.8 12.9 1.0 CG X:TRP21 4.8 15.4 1.0 CZ X:PHE123 4.8 27.4 1.0 C10 X:SUZ402 5.0 18.6 1.0 O X:HOH520 5.0 18.1 1.0

A.Cousido-Siah, F.X.Ruiz, I.Crespo, S.Porte, A.Mitschler, X.Pares, A.Podjarny, J.Farres. Structural Analysis of Sulindac As An Inhibitor of Aldose Reductase and AKR1B10. Chem.Biol.Interact. 2014.
ISSN: ISSN 0009-2797
PubMed: 25532697
DOI: 10.1016/J.CBI.2014.12.018