Manganese in the structure of Crystal Structure of the Mycobacterium Tuberculosis Serine/Threonine Phosphatase Pstp/Ppp At 1.95 A. (pdb 1txo)

The binding sites of Manganese atom in the structure of Crystal Structure of the Mycobacterium Tuberculosis Serine/Threonine Phosphatase Pstp/Ppp At 1.95 A. (pdb code 1txo). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 1txo structure was solved by K.E.PULLEN, H.L.NG, P.Y.SUNG, M.C.GOOD, S.M.SMITH, T.ALBER, TBSTRUCTURAL GENOMICS CONSORTIUM (TBSGC), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 72.5-1.9 Space group P1211 a (A) 67.638 b (A) 58.757 c (A) 73.815 alpha (°) 90.00 beta (°) 102.15 gamma (°) 90.00 Rfactor (%) 19.9 Rfree (%) 23 Manganese Binding Sites: Manganese binding site 1 out of 6 in 1txo Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 1txo. 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: Asp25, A: Asp38, A: Ser190, A: Asp191, A: Gly192, A: Asp229, A: Asn230, A: Mn701, A: Hoh704, A: Hoh705, A: Hoh714, A: Hoh721, A: Hoh723, A: Hoh724, A: Hoh726, A: Hoh727, A: Hoh812, A: Hoh831, conact list: Atom Atom Distance (A) Mn OD1 A:Asp25 4.51 Mn CB A:Asp38 4.49 Mn OD2 A:Asp38 2.17 Mn OD1 A:Asp38 3.35 Mn CG A:Asp38 3.12 Mn CB A:Ser190 4.81 Mn OG A:Ser190 4.91 Mn N A:Asp191 4.56 Mn CB A:Asp191 4.54 Mn OD2 A:Asp191 3.46 Mn C A:Asp191 4.80 Mn OD1 A:Asp191 2.16 Mn CG A:Asp191 3.19 Mn CA A:Asp191 4.84 Mn N A:Gly192 4.29 Mn CA A:Gly192 4.99 Mn CB A:Asp229 4.46 Mn OD2 A:Asp229 2.09 Mn OD1 A:Asp229 3.43 Mn CG A:Asp229 3.13 Mn O A:Asn230 4.41 Mn MN A:Mn701 3.79 Mn O A:Hoh704 4.22 Mn O A:Hoh705 2.21 Mn O A:Hoh714 4.19 Mn O A:Hoh721 4.26 Mn O A:Hoh723 3.88 Mn O A:Hoh724 4.40 Mn O A:Hoh726 2.19 Mn O A:Hoh727 4.10 Mn O A:Hoh812 4.90 Mn O A:Hoh831 2.13 interactive model: Manganese binding site 2 out of 6 in 1txo Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Manganese in the PDB 1txo. 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: Glu24, A: Asp25, A: Asp38, A: Gly39, A: Mse40, A: Asp229, A: Asn230, A: Mn700, A: Hoh705, A: Hoh715, A: Hoh722, A: Hoh723, A: Hoh724, A: Hoh725, A: Hoh726, A: Hoh727, A: Hoh804, A: Hoh831, conact list: Atom Atom Distance (A) Mn O A:Glu24 4.86 Mn OE1 A:Glu24 4.45 Mn CB A:Glu24 4.31 Mn C A:Glu24 4.85 Mn OD1 A:Asp25 4.23 Mn O A:Asp38 4.45 Mn CB A:Asp38 4.52 Mn OD2 A:Asp38 3.75 Mn C A:Asp38 4.07 Mn OD1 A:Asp38 2.15 Mn CG A:Asp38 3.31 Mn CA A:Asp38 4.59 Mn O A:Gly39 2.22 Mn N A:Gly39 3.85 Mn C A:Gly39 3.37 Mn CA A:Gly39 4.20 Mn N A:Mse40 4.34 Mn CB A:Mse40 4.76 Mn CA A:Mse40 4.52 Mn OD1 A:Asp229 4.65 Mn OD1 A:Asn230 4.42 Mn MN A:Mn700 3.79 Mn O A:Hoh705 4.45 Mn O A:Hoh715 2.41 Mn O A:Hoh722 4.16 Mn O A:Hoh723 2.24 Mn O A:Hoh724 2.38 Mn O A:Hoh725 4.44 Mn O A:Hoh726 4.27 Mn O A:Hoh727 4.09 Mn O A:Hoh804 4.43 Mn O A:Hoh831 2.32 interactive model: Manganese binding site 3 out of 6 in 1txo Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Manganese in the PDB 1txo. 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: Asp118, A: Ser160, A: Leu161, A: Ile162, A: Asp191, A: Asp195, A: Hoh707, A: Hoh708, A: Hoh717, A: Hoh721, A: Hoh726, A: Hoh812, A: Hoh832, conact list: Atom Atom Distance (A) Mn CB A:Asp118 4.14 Mn OD2 A:Asp118 1.89 Mn OD1 A:Asp118 3.74 Mn CG A:Asp118 3.07 Mn O A:Ser160 2.15 Mn N A:Ser160 4.84 Mn CB A:Ser160 3.19 Mn OG A:Ser160 2.06 Mn C A:Ser160 3.07 Mn CA A:Ser160 3.37 Mn N A:Leu161 4.32 Mn C A:Leu161 4.91 Mn CA A:Leu161 4.89 Mn N A:Ile162 4.79 Mn CB A:Asp191 3.75 Mn OD2 A:Asp191 2.27 Mn OD1 A:Asp191 4.40 Mn CG A:Asp191 3.31 Mn OD2 A:Asp195 3.95 Mn OD1 A:Asp195 4.55 Mn CG A:Asp195 4.75 Mn O A:Hoh707 2.27 Mn O A:Hoh708 4.69 Mn O A:Hoh717 4.29 Mn O A:Hoh721 3.92 Mn O A:Hoh726 4.03 Mn O A:Hoh812 4.65 Mn O A:Hoh832 2.04 interactive model: Manganese binding site 4 out of 6 in 1txo Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Manganese in the PDB 1txo. 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: Glu24, B: Asp25, B: Asp38, B: Gly39, B: Mse40, B: Asp229, B: Asn230, B: Mn704, B: Hoh718, B: Hoh725, B: Hoh726, B: Hoh727, B: Hoh728, B: Hoh767, B: Hoh778, B: Hoh799, B: Hoh800, B: Hoh805, conact list: Atom Atom Distance (A) Mn O B:Glu24 4.86 Mn OE1 B:Glu24 4.37 Mn CB B:Glu24 4.35 Mn C B:Glu24 4.92 Mn OD1 B:Asp25 4.29 Mn O B:Asp38 4.44 Mn CB B:Asp38 4.51 Mn OD2 B:Asp38 3.69 Mn C B:Asp38 4.11 Mn OD1 B:Asp38 2.13 Mn CG B:Asp38 3.27 Mn CA B:Asp38 4.61 Mn O B:Gly39 2.25 Mn N B:Gly39 3.94 Mn C B:Gly39 3.42 Mn CA B:Gly39 4.26 Mn N B:Mse40 4.40 Mn CB B:Mse40 4.84 Mn CA B:Mse40 4.58 Mn OD1 B:Asp229 4.75 Mn OD1 B:Asn230 4.61 Mn MN B:Mn704 3.81 Mn O B:Hoh718 2.43 Mn O B:Hoh725 2.34 Mn O B:Hoh726 2.46 Mn O B:Hoh727 4.09 Mn O B:Hoh728 4.63 Mn O B:Hoh767 4.22 Mn O B:Hoh778 4.04 Mn O B:Hoh799 2.32 Mn O B:Hoh800 4.05 Mn O B:Hoh805 4.46 interactive model: Manganese binding site 5 out of 6 in 1txo Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Manganese in the PDB 1txo. 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: Asp25, B: Asp38, B: Ser190, B: Asp191, B: Gly192, B: Asp229, B: Asn230, B: Mn703, B: Hoh706, B: Hoh707, B: Hoh718, B: Hoh724, B: Hoh725, B: Hoh727, B: Hoh799, B: Hoh800, B: Hoh805, conact list: Atom Atom Distance (A) Mn OD1 B:Asp25 4.46 Mn CB B:Asp38 4.47 Mn OD2 B:Asp38 2.12 Mn OD1 B:Asp38 3.38 Mn CG B:Asp38 3.12 Mn CB B:Ser190 4.82 Mn N B:Asp191 4.55 Mn CB B:Asp191 4.55 Mn OD2 B:Asp191 3.48 Mn C B:Asp191 4.73 Mn OD1 B:Asp191 2.15 Mn CG B:Asp191 3.20 Mn CA B:Asp191 4.83 Mn N B:Gly192 4.24 Mn CA B:Gly192 4.93 Mn CB B:Asp229 4.59 Mn OD2 B:Asp229 2.23 Mn OD1 B:Asp229 3.51 Mn CG B:Asp229 3.24 Mn O B:Asn230 4.41 Mn MN B:Mn703 3.81 Mn O B:Hoh706 4.22 Mn O B:Hoh707 4.29 Mn O B:Hoh718 4.43 Mn O B:Hoh724 4.26 Mn O B:Hoh725 3.88 Mn O B:Hoh727 4.04 Mn O B:Hoh799 2.13 Mn O B:Hoh800 2.14 Mn O B:Hoh805 2.10 interactive model: Manganese binding site 6 out of 6 in 1txo Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Manganese in the PDB 1txo. 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: Asp118, B: Thr137, B: Ser160, B: Leu161, B: Ile162, B: Asp191, B: Asp195, B: Hoh707, B: Hoh717, B: Hoh720, B: Hoh721, B: Hoh798, B: Hoh800, B: Hoh803, conact list: Atom Atom Distance (A) Mn CB B:Asp118 4.28 Mn OD2 B:Asp118 2.04 Mn OD1 B:Asp118 3.81 Mn CG B:Asp118 3.19 Mn CG2 B:Thr137 4.97 Mn O B:Ser160 2.18 Mn N B:Ser160 4.84 Mn CB B:Ser160 3.23 Mn OG B:Ser160 2.13 Mn C B:Ser160 3.11 Mn CA B:Ser160 3.38 Mn N B:Leu161 4.36 Mn C B:Leu161 4.90 Mn CA B:Leu161 4.93 Mn N B:Ile162 4.72 Mn CB B:Asp191 3.78 Mn OD2 B:Asp191 2.21 Mn OD1 B:Asp191 4.35 Mn CG B:Asp191 3.28 Mn OD2 B:Asp195 3.98 Mn OD1 B:Asp195 4.53 Mn CG B:Asp195 4.75 Mn O B:Hoh707 4.00 Mn O B:Hoh717 4.77 Mn O B:Hoh720 2.38 Mn O B:Hoh721 4.53 Mn O B:Hoh798 2.20 Mn O B:Hoh800 4.15 Mn O B:Hoh803 4.24 interactive model: