Tungsten in the structure of Pkci-Transition State Analog (pdb 1kpe)

The binding sites of Tungsten atom in the structure of Pkci-Transition State Analog (pdb code 1kpe). This binding sites where shown with 5.0 Angstroms radius around Tungsten atom. The 1kpe structure was solved by C.D.LIMA, M.G.KLEIN, W.A.HENDRICKSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-1.8 Space group P212121 a (A) 46.200 b (A) 77.800 c (A) 80.800 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 22.3 Tungsten Binding Sites: Tungsten binding site 1 out of 2 in 1kpe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Tungsten in the PDB 1kpe. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Tungsten atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Trp123, B: Asn99, B: Gly105, B: Ser107, B: Adw127, B: Hoh154, B: Hoh197, conact list: Atom Atom Distance (A) W CD1 A:Trp123 4.58 W CD2 A:Trp123 4.38 W CE3 A:Trp123 4.84 W CG A:Trp123 4.52 W CZ2 A:Trp123 4.80 W CE2 A:Trp123 4.35 W NE1 A:Trp123 4.48 W ND2 B:Asn99 4.58 W O B:Gly105 3.34 W C B:Gly105 4.52 W N B:Ser107 4.76 W CB B:Ser107 4.48 W OG B:Ser107 3.24 W O3B B:Adw127 1.71 W C3' B:Adw127 4.58 W O2A B:Adw127 4.08 W O1B B:Adw127 1.71 W C5' B:Adw127 4.55 W WB B:Adw127 0.00 W O5' B:Adw127 3.93 W O2B B:Adw127 1.72 W WA B:Adw127 3.81 W O3A B:Adw127 1.82 W O1A B:Adw127 4.59 W O B:Hoh154 4.86 W O B:Hoh197 4.34 interactive model: Tungsten binding site 2 out of 2 in 1kpe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Tungsten in the PDB 1kpe. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Tungsten atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asn99, B: Gly105, B: Gln106, B: Ser107, B: Val108, B: His112, B: His114, B: Adw127, B: Hoh128, conact list: Atom Atom Distance (A) W CB B:Asn99 4.80 W ND2 B:Asn99 4.15 W CG B:Asn99 4.95 W O B:Gly105 4.02 W C B:Gly105 4.95 W C B:Gln106 4.45 W CG B:Gln106 4.82 W CA B:Gln106 4.19 W N B:Ser107 3.67 W CB B:Ser107 4.70 W OG B:Ser107 3.62 W C B:Ser107 4.97 W CA B:Ser107 4.60 W N B:Val108 4.26 W CG2 B:Val108 4.94 W NE2 B:His112 2.52 W ND1 B:His112 4.49 W CD2 B:His112 3.64 W CE1 B:His112 3.27 W CG B:His112 4.69 W NE2 B:His114 3.67 W CD2 B:His114 4.82 W CE1 B:His114 4.29 W O3B B:Adw127 4.81 W C3' B:Adw127 4.46 W O2A B:Adw127 1.71 W O1B B:Adw127 4.27 W O4' B:Adw127 4.83 W C5' B:Adw127 2.83 W C4' B:Adw127 3.77 W WB B:Adw127 3.81 W O5' B:Adw127 1.73 W O2B B:Adw127 4.85 W WA B:Adw127 0.00 W O3A B:Adw127 2.10 W O1A B:Adw127 1.69 W O B:Hoh128 4.48 interactive model: