Fluorine in PDB 4jtq: AKR1C2 Complex with Flurbiprofen

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

The structure of AKR1C2 Complex with Flurbiprofen, PDB code: 4jtq 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)	19.87 / 1.60
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	144.257, 144.257, 203.418, 90.00, 90.00, 120.00
R / Rfree (%)	14.7 / 19.2

The binding sites of Fluorine atom in the AKR1C2 Complex with Flurbiprofen (pdb code 4jtq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the AKR1C2 Complex with Flurbiprofen, PDB code: 4jtq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the AKR1C2 Complex with Flurbiprofen


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 Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:42.8 occ:1.00 F A:FLP401 0.0 42.8 1.0 C11 A:FLP401 1.5 34.2 1.0 C10 A:FLP401 2.4 25.2 1.0 C6 A:FLP401 2.4 28.1 1.0 C2 A:FLP401 2.9 37.2 1.0 C3 A:FLP401 2.9 38.8 1.0 CH2 A:TRP227 3.5 44.1 1.0 C9 A:FLP401 3.7 31.9 1.0 CH2 A:TRP86 3.7 21.3 1.0 C7 A:FLP401 3.7 28.1 1.0 CD1 A:ILE129 3.7 39.1 1.0 CZ2 A:TRP86 3.8 21.2 1.0 CZ3 A:TRP227 4.0 44.1 1.0 C4 A:FLP401 4.0 40.2 1.0 C1 A:FLP401 4.0 42.8 1.0 CZ A:PHE311 4.2 31.8 1.0 C8 A:FLP401 4.2 29.2 1.0 CZ2 A:TRP227 4.2 45.1 1.0 CE2 A:PHE311 4.2 30.3 1.0 CG2 A:VAL54 4.3 31.2 1.0 CG1 A:ILE129 4.4 31.9 1.0 CZ3 A:TRP86 4.6 18.8 1.0 CE2 A:TRP86 4.7 19.0 1.0 C12 A:FLP401 4.8 37.9 1.0 C5 A:FLP401 5.0 48.3 1.0

Fluorine binding site 2 out of 2 in the AKR1C2 Complex with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of AKR1C2 Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:40.8 occ:1.00 F B:FLP401 0.0 40.8 1.0 C11 B:FLP401 1.4 32.2 1.0 C10 B:FLP401 2.4 25.6 1.0 C6 B:FLP401 2.4 24.8 1.0 C3 B:FLP401 2.9 33.0 1.0 C2 B:FLP401 2.9 31.4 1.0 CH2 B:TRP227 3.3 45.6 1.0 CD1 B:ILE129 3.6 37.2 1.0 C9 B:FLP401 3.6 28.4 1.0 C7 B:FLP401 3.6 29.2 1.0 CZ2 B:TRP86 3.8 17.8 1.0 CH2 B:TRP86 3.8 20.8 1.0 CZ2 B:TRP227 4.0 47.6 1.0 CZ3 B:TRP227 4.0 34.5 1.0 C4 B:FLP401 4.1 31.0 1.0 CG1 B:ILE129 4.1 26.6 1.0 C1 B:FLP401 4.1 32.5 1.0 C8 B:FLP401 4.1 29.0 1.0 CZ B:PHE311 4.2 29.1 1.0 CG2 B:VAL54 4.4 26.8 1.0 CE2 B:PHE311 4.5 29.6 1.0 CZ3 B:TRP86 4.7 17.3 1.0 CE2 B:TRP86 4.7 16.1 1.0 C12 B:FLP401 4.8 31.1 1.0

Y.Yosaatmadja, J.U.Flanagan, C.J.Squire. Structural Basis of Nsaid Selectivity For the AKR1C Family To Be Published.