Fluorine in PDB 3r94: AKR1C3 Complex with Flurbiprofen

All present enzymatic activity of AKR1C3 Complex with Flurbiprofen:
1.1.1.112; 1.1.1.188; 1.1.1.213; 1.1.1.63; 1.1.1.64;

The structure of AKR1C3 Complex with Flurbiprofen, PDB code: 3r94 was solved by Y.Yosaatmadja, R.M.Teague, 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)	19.42 / 2.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.865, 63.770, 95.666, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.1

The binding sites of Fluorine atom in the AKR1C3 Complex with Flurbiprofen (pdb code 3r94). 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 AKR1C3 Complex with Flurbiprofen, PDB code: 3r94:

Fluorine binding site 1 out of 1 in the AKR1C3 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 AKR1C3 Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:F332 b:29.6 occ:1.00 F A:FLR332 0.0 29.6 1.0 C11 A:FLR332 1.3 27.7 1.0 C10 A:FLR332 2.3 26.9 1.0 C6 A:FLR332 2.3 26.0 1.0 C2 A:FLR332 2.8 25.7 1.0 C3 A:FLR332 2.8 24.0 1.0 CB A:SER118 3.4 18.6 1.0 C9 A:FLR332 3.6 28.0 1.0 C7 A:FLR332 3.6 27.0 1.0 ND2 A:ASN167 3.8 16.1 1.0 OG A:SER118 3.8 21.9 1.0 C1 A:FLR332 4.0 26.0 1.0 C4 A:FLR332 4.0 26.3 1.0 CE A:MET120 4.0 23.5 1.0 C8 A:FLR332 4.1 28.9 1.0 CE1 A:PHE311 4.1 37.2 1.0 O7N A:NAP700 4.3 19.0 1.0 O A:HOH344 4.3 21.6 1.0 CH2 A:TRP86 4.3 27.2 1.0 CG A:ASN167 4.4 21.1 1.0 CZ3 A:TRP86 4.5 25.5 1.0 CD1 A:PHE311 4.6 32.9 1.0 O A:HOH371 4.6 27.5 1.0 O A:HIS117 4.7 18.1 1.0 CD2 A:HIS117 4.7 19.3 1.0 C12 A:FLR332 4.8 30.7 1.0 CA A:SER118 4.8 19.2 1.0 CZ A:PHE311 4.9 35.0 1.0 CB A:ASN167 5.0 17.2 1.0 C A:FLR332 5.0 26.7 1.0

J.U.Flanagan, Y.Yosaatmadja, R.M.Teague, M.Z.Chai, A.P.Turnbull, C.J.Squire. Crystal Structures of Three Classes of Non-Steroidal Anti-Inflammatory Drugs in Complex with Aldo-Keto Reductase 1C3. Plos One V. 7 43965 2012.
ISSN: ESSN 1932-6203
PubMed: 22937138
DOI: 10.1371/JOURNAL.PONE.0043965