Manganese in the structure of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus (pdb 2whx)

The binding sites of Manganese atom in the structure of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus (pdb code 2whx). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 2whx structure was solved by D.LUO, J.LESCAR, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.9-2.2 Space group P1211 a (A) 52.420 b (A) 87.720 c (A) 75.779 alpha (°) 90.00 beta (°) 92.90 gamma (°) 90.00 Rfactor (%) 22.806 Rfree (%) 27.233 Manganese Binding Sites: Manganese binding site 1 out of 1 in 2whx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 2whx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Lys199, A: Thr200, A: Asp284, A: Glu285, A: Gly414, A: Arg463, A: Adp1619, A: Cl1621, A: Hoh2031, A: Hoh2079, A: Hoh2080, A: Hoh2094, A: Hoh2135, A: Hoh2136, A: Hoh2137, conact list: Atom Atom Distance (A) Mn CB A:Lys199 4.89 Mn NZ A:Lys199 4.87 Mn N A:Thr200 4.19 Mn CB A:Thr200 3.38 Mn CG2 A:Thr200 4.40 Mn OG1 A:Thr200 2.34 Mn CA A:Thr200 4.38 Mn OD2 A:Asp284 3.96 Mn OD1 A:Asp284 4.20 Mn CG A:Asp284 4.48 Mn OE1 A:Glu285 3.34 Mn OE2 A:Glu285 2.15 Mn CD A:Glu285 3.11 Mn CG A:Glu285 4.51 Mn CA A:Gly414 4.99 Mn NH2 A:Arg463 4.97 Mn O3B A:Adp1619 4.52 Mn PA A:Adp1619 4.58 Mn O2A A:Adp1619 4.89 Mn O1B A:Adp1619 3.63 Mn PB A:Adp1619 3.41 Mn O2B A:Adp1619 2.20 Mn O3A A:Adp1619 4.39 Mn O1A A:Adp1619 3.95 Mn CL A:Cl1621 4.93 Mn O A:Hoh2031 4.01 Mn O A:Hoh2079 4.73 Mn O A:Hoh2080 4.29 Mn O A:Hoh2094 4.44 Mn O A:Hoh2135 2.13 Mn O A:Hoh2136 2.18 Mn O A:Hoh2137 2.46 interactive model: