Aluminium in the structure of Three Conformational Snapshots of the Hepatitis C Virus NS3 Helicase Reveal A Ratchet Translocation Mechanism (pdb 3kql)

The binding sites of Aluminium atom in the structure of Three Conformational Snapshots of the Hepatitis C Virus NS3 Helicase Reveal A Ratchet Translocation Mechanism (pdb code 3kql). This binding sites where shown with 5.0 Angstroms radius around Aluminium atom. The 3kql structure was solved by M.GU, C.M.RICE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.5 Space group P121 a (A) 43.535 b (A) 75.315 c (A) 144.229 alpha (°) 90.00 beta (°) 90.16 gamma (°) 90.00 Rfactor (%) 18.4 Rfree (%) 21.1 Aluminium Binding Sites: Aluminium binding site 1 out of 2 in 3kql Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Aluminium in the PDB 3kql. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr206, A: Gly207, A: Lys210, A: Glu291, A: Gly417, A: Gln460, A: Arg464, A: Arg467, A: Alf1, A: Adp2, A: Mg3, A: Hoh4, A: Hoh5, A: Hoh626, A: Hoh627, A: Hoh628, conact list: Atom Atom Distance (A) Al CB A:Thr206 4.42 Al CG2 A:Thr206 4.56 Al C A:Thr206 4.67 Al CA A:Thr206 4.19 Al N A:Gly207 4.04 Al NZ A:Lys210 3.71 Al OE1 A:Glu291 3.90 Al CD A:Glu291 4.92 Al N A:Gly417 4.23 Al CA A:Gly417 4.38 Al OE1 A:Gln460 4.43 Al CZ A:Arg464 4.40 Al NH2 A:Arg464 3.81 Al NH1 A:Arg464 4.01 Al CZ A:Arg467 4.52 Al NH2 A:Arg467 3.97 Al NH1 A:Arg467 4.09 Al F4 A:Alf1 1.64 Al F3 A:Alf1 1.63 Al F2 A:Alf1 1.64 Al AL A:Alf1 0.00 Al F1 A:Alf1 1.63 Al O3B A:Adp2 3.61 Al O1B A:Adp2 4.15 Al PB A:Adp2 3.28 Al O2B A:Adp2 1.94 Al O3A A:Adp2 4.26 Al MG A:Mg3 3.39 Al O A:Hoh4 4.72 Al O A:Hoh5 3.95 Al O A:Hoh626 2.13 Al O A:Hoh627 4.45 Al O A:Hoh628 3.93 interactive model: Aluminium binding site 2 out of 2 in 3kql Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Aluminium in the PDB 3kql. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Thr206, B: Gly207, B: Lys210, B: Glu291, B: Gly417, B: Gln460, B: Arg464, B: Arg467, B: Alf1, B: Adp2, B: Mg3, B: Hoh7, B: Hoh8, B: Hoh9, B: Hoh10, B: Hoh12, conact list: Atom Atom Distance (A) Al CB B:Thr206 4.45 Al CG2 B:Thr206 4.65 Al C B:Thr206 4.57 Al CA B:Thr206 4.19 Al N B:Gly207 3.86 Al CA B:Gly207 4.83 Al CE B:Lys210 4.93 Al NZ B:Lys210 3.47 Al OE1 B:Glu291 4.00 Al N B:Gly417 4.24 Al CA B:Gly417 4.34 Al OE1 B:Gln460 4.49 Al CZ B:Arg464 4.52 Al NH2 B:Arg464 4.01 Al NH1 B:Arg464 4.04 Al CZ B:Arg467 4.46 Al NH2 B:Arg467 3.93 Al NH1 B:Arg467 4.01 Al F4 B:Alf1 1.62 Al F3 B:Alf1 1.64 Al F2 B:Alf1 1.63 Al AL B:Alf1 0.00 Al F1 B:Alf1 1.63 Al O3B B:Adp2 3.59 Al O1B B:Adp2 4.18 Al PB B:Adp2 3.26 Al O2B B:Adp2 1.92 Al O3A B:Adp2 4.21 Al MG B:Mg3 3.34 Al O B:Hoh7 2.19 Al O B:Hoh8 3.68 Al O B:Hoh9 4.90 Al O B:Hoh10 4.54 Al O B:Hoh12 4.01 interactive model: