Manganese in the structure of BETA1,4-Galactosyltransferase Mutant M344H-Gal-T1 in Complex With Chitobiose (pdb 1tw5)

The binding sites of Manganese atom in the structure of BETA1,4-Galactosyltransferase Mutant M344H-Gal-T1 in Complex With Chitobiose (pdb code 1tw5). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1tw5 structure was solved by B.RAMAKRISHNAN, E.BOEGGEMAN, P.K.QASBA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.6-2.3 Space group P212121 a (A) 50.370 b (A) 92.550 c (A) 143.410 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 25.7 Manganese Binding Sites: Manganese binding site 1 out of 2 in 1tw5 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1tw5. 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: Arg191, A: Asp252, A: Asp254, A: Lys279, A: His344, A: His347, A: Udh404, A: Hoh912, A: Hoh1025, A: Hoh1161, conact list: Atom Atom Distance (A) Mn NH2 A:Arg191 4.52 Mn NH1 A:Arg191 4.69 Mn OD2 A:Asp252 4.87 Mn CB A:Asp254 4.39 Mn OD2 A:Asp254 3.35 Mn OD1 A:Asp254 2.17 Mn CG A:Asp254 3.06 Mn NZ A:Lys279 4.24 Mn NE2 A:His344 2.24 Mn ND1 A:His344 4.33 Mn CD2 A:His344 3.22 Mn CE1 A:His344 3.21 Mn CG A:His344 4.37 Mn NE2 A:His347 2.37 Mn ND1 A:His347 4.48 Mn CD2 A:His347 3.27 Mn CE1 A:His347 3.39 Mn CG A:His347 4.46 Mn O3B A:Udh404 4.68 Mn PA A:Udh404 3.43 Mn O3' A:Udh404 4.02 Mn O5' A:Udh404 4.59 Mn O2B A:Udh404 4.00 Mn O3A A:Udh404 3.52 Mn C5B A:Udh404 4.73 Mn O2A A:Udh404 4.18 Mn O1B A:Udh404 2.22 Mn C3B A:Udh404 4.65 Mn PB A:Udh404 3.38 Mn O1A A:Udh404 2.04 Mn O A:Hoh912 2.26 Mn O A:Hoh1025 4.33 Mn O A:Hoh1161 4.20 interactive model: Manganese binding site 2 out of 2 in 1tw5 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1tw5. 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: B: Arg191, B: Asp252, B: Asp254, B: Lys279, B: His344, B: His347, B: Udh806, B: Hoh939, B: Hoh1008, conact list: Atom Atom Distance (A) Mn NH2 B:Arg191 4.65 Mn NH1 B:Arg191 4.54 Mn OD2 B:Asp252 4.81 Mn CB B:Asp254 4.33 Mn OD2 B:Asp254 3.37 Mn OD1 B:Asp254 2.07 Mn CG B:Asp254 3.02 Mn NZ B:Lys279 4.15 Mn NE2 B:His344 2.19 Mn ND1 B:His344 4.26 Mn CD2 B:His344 3.23 Mn CE1 B:His344 3.11 Mn CG B:His344 4.35 Mn NE2 B:His347 2.25 Mn ND1 B:His347 4.32 Mn CD2 B:His347 3.28 Mn CE1 B:His347 3.17 Mn CG B:His347 4.40 Mn O3B B:Udh806 4.64 Mn PA B:Udh806 3.36 Mn O3' B:Udh806 4.03 Mn O5' B:Udh806 4.50 Mn O2B B:Udh806 3.88 Mn O3A B:Udh806 3.41 Mn C5B B:Udh806 4.61 Mn O2A B:Udh806 4.14 Mn O1B B:Udh806 2.26 Mn C3B B:Udh806 4.56 Mn PB B:Udh806 3.32 Mn O1A B:Udh806 1.97 Mn O B:Hoh939 4.08 Mn O B:Hoh1008 2.38 interactive model: