Fluorine in the structure of Dethiobiotin Synthetase Complexed With Dethiobiotin, Adp , Inorganic Phosphate and Magnesium (pdb 1bs1)

The binding sites of Fluorine atom in the structure of Dethiobiotin Synthetase Complexed With Dethiobiotin, Adp , Inorganic Phosphate and Magnesium (pdb code 1bs1). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 1bs1 structure was solved by H.KAECK, J.SANDMARK, K.J.GIBSON, G.SCHNEIDER, Y.LINDQVIST, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.8 Space group C121 a (A) 72.900 b (A) 48.200 c (A) 60.900 alpha (°) 90.00 beta (°) 107.00 gamma (°) 90.00 Rfactor (%) 17.2 Rfree (%) 20.6 Fluorine Binding Sites: Fluorine binding site 1 out of 3 in 1bs1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 1bs1. 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: Thr11, A: Lys15, A: Thr16, A: Lys37, A: Asp54, A: Glu115, A: Gly116, A: Ala117, A: Gly118, A: Mg901, A: Mg902, A: Adp802, A: Daa850, A: Hoh444, A: Hoh717, conact list: Atom Atom Distance (A) F OG1 A:Thr11 4.92 F CB A:Lys15 4.89 F CE A:Lys15 3.45 F CD A:Lys15 4.87 F NZ A:Lys15 3.42 F OG1 A:Thr16 4.18 F CE A:Lys37 4.57 F NZ A:Lys37 3.16 F OD2 A:Asp54 2.87 F OD1 A:Asp54 4.55 F CG A:Asp54 4.05 F OE2 A:Glu115 3.11 F CD A:Glu115 4.26 F O A:Gly116 4.39 F CA A:Ala117 4.83 F N A:Gly118 4.39 F MG A:Mg901 2.09 F MG A:Mg902 3.34 F O3B A:Adp802 3.19 F O1B A:Adp802 4.34 F PB A:Adp802 3.61 F O2B A:Adp802 3.03 F AL A:Daa850 1.60 F N2 A:Daa850 4.79 F F2 A:Daa850 2.58 F CN1 A:Daa850 4.09 F O11 A:Daa850 2.84 F CZ A:Daa850 4.94 F F3 A:Daa850 2.58 F F1 A:Daa850 0.00 F O12 A:Daa850 4.59 F O A:Hoh444 3.42 F O A:Hoh717 4.22 interactive model: Fluorine binding site 2 out of 3 in 1bs1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 1bs1. 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: Thr11, A: Glu12, A: Lys15, A: Lys37, A: Asp54, A: Gly118, A: Mg901, A: Mg902, A: Adp802, A: Daa850, A: Hoh444, A: Hoh717, A: Hoh754, A: Hoh832, A: Hoh833, conact list: Atom Atom Distance (A) F CB A:Thr11 4.73 F OG1 A:Thr11 3.38 F OE1 A:Glu12 4.87 F NZ A:Lys15 4.84 F NZ A:Lys37 4.62 F OD2 A:Asp54 4.05 F CG A:Asp54 5.00 F N A:Gly118 4.63 F MG A:Mg901 4.09 F MG A:Mg902 2.33 F O3B A:Adp802 3.37 F PB A:Adp802 4.61 F O2B A:Adp802 4.69 F AL A:Daa850 1.60 F N2 A:Daa850 2.35 F F2 A:Daa850 0.00 F CN1 A:Daa850 3.24 F N1 A:Daa850 3.56 F CE A:Daa850 4.62 F CH A:Daa850 3.11 F O11 A:Daa850 2.62 F CS A:Daa850 4.52 F CZ A:Daa850 3.17 F F3 A:Daa850 2.55 F F1 A:Daa850 2.58 F O12 A:Daa850 4.08 F O A:Hoh444 3.81 F O A:Hoh717 3.41 F O A:Hoh754 3.16 F O A:Hoh832 4.86 F O A:Hoh833 3.80 interactive model: Fluorine binding site 3 out of 3 in 1bs1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 1bs1. 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: Asp10, A: Thr11, A: Glu12, A: Lys15, A: Ala117, A: Gly118, A: Mg901, A: Mg902, A: Adp802, A: Daa850, A: Hoh833, conact list: Atom Atom Distance (A) F O A:Asp10 4.78 F N A:Thr11 4.70 F CB A:Thr11 3.50 F CG2 A:Thr11 4.97 F OG1 A:Thr11 2.81 F C A:Thr11 4.47 F CA A:Thr11 3.57 F N A:Glu12 4.29 F CE A:Lys15 3.55 F CD A:Lys15 4.93 F NZ A:Lys15 2.61 F C A:Ala117 4.06 F CA A:Ala117 4.54 F O A:Gly118 3.96 F N A:Gly118 2.84 F C A:Gly118 4.00 F CA A:Gly118 3.14 F MG A:Mg901 4.48 F MG A:Mg902 3.91 F O3B A:Adp802 3.31 F O1B A:Adp802 4.31 F PB A:Adp802 4.15 F O2B A:Adp802 4.52 F AL A:Daa850 1.62 F N2 A:Daa850 4.39 F CD A:Daa850 4.81 F F2 A:Daa850 2.55 F CN1 A:Daa850 4.40 F N1 A:Daa850 4.69 F CE A:Daa850 4.75 F CH A:Daa850 4.36 F O11 A:Daa850 3.17 F CZ A:Daa850 3.87 F F3 A:Daa850 0.00 F F1 A:Daa850 2.58 F O A:Hoh833 4.82 interactive model: