Fluorine in PDB 2opa: Ywhb Binary Complex with 2-Fluoro-P-Hydroxycinnamate

The structure of Ywhb Binary Complex with 2-Fluoro-P-Hydroxycinnamate, PDB code: 2opa was solved by M.L.Hackert, C.P.Whitman, J.J.Almrud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.70 / 2.40
Space group	I 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	141.339, 141.339, 141.339, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.9

The binding sites of Fluorine atom in the Ywhb Binary Complex with 2-Fluoro-P-Hydroxycinnamate (pdb code 2opa). 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 Ywhb Binary Complex with 2-Fluoro-P-Hydroxycinnamate, PDB code: 2opa:

Fluorine binding site 1 out of 1 in the Ywhb Binary Complex with 2-Fluoro-P-Hydroxycinnamate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ywhb Binary Complex with 2-Fluoro-P-Hydroxycinnamate within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:84.9 occ:1.00 F1 A:FHC500 0.0 84.9 1.0 C8 A:FHC500 1.4 84.0 1.0 C7 A:FHC500 2.3 85.7 1.0 C9 A:FHC500 2.4 83.0 1.0 O2 A:FHC500 2.7 79.4 1.0 CA B:PRO1 3.0 33.6 1.0 N B:PRO1 3.1 34.2 1.0 CE A:MET45 3.4 37.2 1.0 O3 A:FHC500 3.6 84.4 1.0 CA A:MET7 3.7 29.1 1.0 C1 A:FHC500 3.8 87.3 1.0 CD B:PRO1 3.8 32.5 1.0 O A:LYS6 3.9 29.7 1.0 N A:LEU8 3.9 28.3 1.0 CB B:PRO1 3.9 33.2 1.0 C B:PRO1 4.1 32.6 1.0 CE1 B:TYR2 4.1 32.5 1.0 CD1 B:TYR2 4.2 31.2 1.0 CB A:MET7 4.2 28.7 1.0 C A:MET7 4.3 28.5 1.0 N B:TYR2 4.5 31.2 1.0 CG B:PRO1 4.5 35.4 1.0 CG A:LEU8 4.6 32.4 1.0 C2 A:FHC500 4.6 87.3 1.0 N A:MET7 4.6 28.7 1.0 C A:LYS6 4.6 29.4 1.0 C6 A:FHC500 4.7 87.8 1.0 OH A:TYR50 4.9 43.8 1.0 O B:PRO1 4.9 33.0 1.0 CE2 A:TYR50 5.0 39.9 1.0

M.L.Hackert, C.P.Whitman, J.J.Almrud, R.Dasgupta, S.C.Wang, W.H.Johnson. The Crystal Structure of Ywhb, A 4-Oxalocrotonate Tautomerase Homologue From Bacillus Subtilis: the Structural Basis For Catalysis, Inhibition, and Reaction Stereoselectivity. To Be Published.