Fluorine in the structure of Structural Basis For the Inhibition of Bacterial Nad+ Dependent Dna Ligase (pdb 3ba8)

The binding sites of Fluorine atom in the structure of Structural Basis For the Inhibition of Bacterial Nad+ Dependent Dna Ligase (pdb code 3ba8). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 3ba8 structure was solved by C.PINKO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 500.0-1.9 Space group C121 a (A) 90.496 b (A) 86.285 c (A) 56.609 alpha (°) 90.00 beta (°) 100.94 gamma (°) 90.00 Rfactor (%) 19.3 Rfree (%) 22.3 Fluorine Binding Sites: Fluorine binding site 1 out of 1 in 3ba8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 3ba8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Met86, A: Tyr87, A: Ser88, A: Leu89, A: Phe303, A: Pro308, A: 3b8501, A: Hoh529, A: Hoh542, A: Hoh703, A: Hoh719, conact list: Atom Atom Distance (A) F C A:Met86 4.91 F O A:Tyr87 3.29 F N A:Tyr87 3.81 F CB A:Tyr87 3.12 F CD1 A:Tyr87 4.47 F C A:Tyr87 3.39 F CG A:Tyr87 4.23 F CA A:Tyr87 3.62 F O A:Ser88 3.92 F N A:Ser88 4.05 F C A:Ser88 4.40 F CA A:Ser88 4.60 F CD2 A:Leu89 4.81 F CE2 A:Phe303 4.85 F N A:Pro308 4.87 F CB A:Pro308 4.86 F CD A:Pro308 3.55 F CG A:Pro308 3.97 F C1 A:3b8501 4.16 F C8 A:3b8501 4.92 F C2 A:3b8501 3.66 F C6 A:3b8501 3.66 F C5 A:3b8501 2.37 F C4 A:3b8501 1.34 F F9 A:3b8501 0.00 F C3 A:3b8501 2.37 F O A:Hoh529 4.79 F O A:Hoh542 3.88 F O A:Hoh703 3.64 F O A:Hoh719 3.56 interactive model: