Fluorine in PDB 4jq2: AKR1C2 Complex with Sulindac

All present enzymatic activity of AKR1C2 Complex with Sulindac:
1.1.1.213; 1.3.1.20;

The structure of AKR1C2 Complex with Sulindac, PDB code: 4jq2 was solved by Y.Yosaatmadja, J.U.Flanagan, C.J.Squire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 1.75
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	143.165, 143.165, 204.890, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 22.3

The binding sites of Fluorine atom in the AKR1C2 Complex with Sulindac (pdb code 4jq2). 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 AKR1C2 Complex with Sulindac, PDB code: 4jq2:

Fluorine binding site 1 out of 1 in the AKR1C2 Complex with Sulindac


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of AKR1C2 Complex with Sulindac within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:38.7 occ:0.75 F A:SUZ401 0.0 38.7 0.8 C15 A:SUZ401 1.3 35.3 0.8 C16 A:SUZ401 2.3 42.5 0.8 C14 A:SUZ401 2.3 35.1 0.8 CE1 A:HIS222 2.9 65.9 1.0 NE2 A:HIS222 3.1 75.1 1.0 CG A:TRP227 3.5 43.7 1.0 OE1 A:GLU224 3.5 73.3 1.0 CD1 A:TRP227 3.6 55.8 1.0 C13 A:SUZ401 3.6 40.7 0.8 C17 A:SUZ401 3.6 43.7 0.8 CB A:TRP227 3.6 47.0 1.0 OH A:TYR24 3.8 59.5 1.0 CE2 A:TYR24 3.9 53.5 1.0 ND1 A:HIS222 4.0 47.1 1.0 C18 A:SUZ401 4.1 39.2 0.8 CZ A:TYR24 4.1 60.4 1.0 CD1 A:LEU306 4.2 51.2 1.0 CD2 A:HIS222 4.2 49.6 1.0 CD2 A:TRP227 4.3 50.4 1.0 NE1 A:TRP227 4.3 48.8 1.0 CD A:GLU224 4.5 78.0 1.0 CG A:HIS222 4.7 58.3 1.0 CE2 A:TRP227 4.7 57.4 1.0 CD2 A:TYR24 4.7 52.2 1.0 C10 A:SUZ401 4.8 34.4 0.8 CB A:GLU224 4.8 59.0 1.0

Y.Yosaatmadja, J.U.Flanagan, C.J.Squire. Structural Basis of Nsaid Selectivity For the Aldo-Keto Reductase 1C Family To Be Published.