Iron in the structure of Crystal Structure Of Phosphorylcholine Esterase Domain of the Virulence Factor Choline Binding Protein E From Streptococcus Pneumoniae (pdb 1wra)

The binding sites of Iron atom in the structure of Crystal Structure Of Phosphorylcholine Esterase Domain of the Virulence Factor Choline Binding Protein E From Streptococcus Pneumoniae (pdb code 1wra). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1wra structure was solved by G.GARAU, O.DIDEBERG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 23.8-2.0 Space group P41212 a (A) 98.302 b (A) 98.302 c (A) 172.600 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.4 Rfree (%) 20.4 Iron Binding Sites: Iron binding site 1 out of 4 in 1wra Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1wra. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His110, A: His112, A: Asp114, A: His115, A: Asp206, A: Asn208, A: Asp228, A: His253, A: Fe402, A: Pc501, A: Hoh508, A: Hoh509, conact list: Atom Atom Distance (A) Fe NE2 A:His110 2.38 Fe ND1 A:His110 4.50 Fe CD2 A:His110 3.21 Fe CE1 A:His110 3.45 Fe CG A:His110 4.43 Fe NE2 A:His112 4.25 Fe CB A:His112 3.64 Fe ND1 A:His112 2.19 Fe CD2 A:His112 4.35 Fe CE1 A:His112 3.09 Fe CG A:His112 3.26 Fe OD2 A:Asp114 4.93 Fe OD1 A:Asp114 4.65 Fe NE2 A:His115 4.11 Fe CD2 A:His115 4.21 Fe OD1 A:Asp206 4.85 Fe N A:Asn208 4.99 Fe CB A:Asn208 4.49 Fe ND2 A:Asn208 3.54 Fe OD1 A:Asn208 2.10 Fe CG A:Asn208 3.13 Fe CA A:Asn208 4.77 Fe CB A:Asp228 3.58 Fe OD2 A:Asp228 2.26 Fe OD1 A:Asp228 4.31 Fe CG A:Asp228 3.21 Fe NE2 A:His253 4.76 Fe CD2 A:His253 4.71 Fe FE A:Fe402 3.40 Fe O2 A:Pc501 3.69 Fe P1 A:Pc501 3.21 Fe O1 A:Pc501 3.58 Fe O3 A:Pc501 4.55 Fe O4 A:Pc501 2.17 Fe O A:Hoh508 2.10 Fe O A:Hoh509 4.46 interactive model: Iron binding site 2 out of 4 in 1wra Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1wra. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gly42, A: His110, A: Asp114, A: His115, A: Asp228, A: His253, A: His254, A: Fe401, A: Pc501, A: Hoh508, A: Hoh517, A: Hoh642, conact list: Atom Atom Distance (A) Fe O A:Gly42 4.87 Fe NE2 A:His110 4.37 Fe CE1 A:His110 4.51 Fe CB A:Asp114 4.57 Fe OD2 A:Asp114 2.18 Fe OD1 A:Asp114 3.45 Fe CG A:Asp114 3.19 Fe NE2 A:His115 2.13 Fe ND1 A:His115 4.25 Fe CD2 A:His115 3.04 Fe CE1 A:His115 3.17 Fe CG A:His115 4.22 Fe CB A:Asp228 4.53 Fe OD2 A:Asp228 2.19 Fe OD1 A:Asp228 3.19 Fe CG A:Asp228 3.09 Fe NE2 A:His253 4.94 Fe CD2 A:His253 4.39 Fe NE2 A:His254 2.23 Fe ND1 A:His254 4.35 Fe CD2 A:His254 3.12 Fe CE1 A:His254 3.28 Fe CG A:His254 4.30 Fe FE A:Fe401 3.40 Fe O2 A:Pc501 4.08 Fe P1 A:Pc501 3.49 Fe O1 A:Pc501 2.22 Fe O3 A:Pc501 4.69 Fe O4 A:Pc501 3.93 Fe O A:Hoh508 2.16 Fe O A:Hoh517 3.87 Fe O A:Hoh642 4.93 interactive model: Iron binding site 3 out of 4 in 1wra Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1wra. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His110, B: His112, B: Asp114, B: His115, B: Asp206, B: Asn208, B: Asp228, B: His253, B: Fe402, B: Pc501, B: Hoh1513, B: Hoh1521, conact list: Atom Atom Distance (A) Fe NE2 B:His110 2.35 Fe ND1 B:His110 4.45 Fe CD2 B:His110 3.30 Fe CE1 B:His110 3.33 Fe CG B:His110 4.47 Fe NE2 B:His112 4.23 Fe CB B:His112 3.72 Fe ND1 B:His112 2.20 Fe CD2 B:His112 4.37 Fe CE1 B:His112 3.04 Fe CG B:His112 3.30 Fe OD2 B:Asp114 4.89 Fe OD1 B:Asp114 4.57 Fe NE2 B:His115 4.19 Fe CD2 B:His115 4.26 Fe OD1 B:Asp206 4.88 Fe N B:Asn208 4.99 Fe CB B:Asn208 4.45 Fe ND2 B:Asn208 3.54 Fe OD1 B:Asn208 2.11 Fe CG B:Asn208 3.12 Fe CA B:Asn208 4.74 Fe CB B:Asp228 3.58 Fe OD2 B:Asp228 2.22 Fe OD1 B:Asp228 4.35 Fe CG B:Asp228 3.22 Fe NE2 B:His253 4.79 Fe CD2 B:His253 4.55 Fe FE B:Fe402 3.42 Fe O2 B:Pc501 3.72 Fe P1 B:Pc501 3.25 Fe O1 B:Pc501 4.52 Fe O3 B:Pc501 2.16 Fe O4 B:Pc501 3.75 Fe O B:Hoh1513 2.23 Fe O B:Hoh1521 4.45 interactive model: Iron binding site 4 out of 4 in 1wra Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1wra. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Gly42, B: His110, B: Asp114, B: His115, B: Asp228, B: His253, B: His254, B: Fe401, B: Pc501, B: Hoh1513, B: Hoh1528, B: Hoh1532, conact list: Atom Atom Distance (A) Fe O B:Gly42 4.89 Fe NE2 B:His110 4.45 Fe CE1 B:His110 4.54 Fe CB B:Asp114 4.46 Fe OD2 B:Asp114 2.09 Fe OD1 B:Asp114 3.36 Fe CG B:Asp114 3.09 Fe NE2 B:His115 2.20 Fe ND1 B:His115 4.34 Fe CD2 B:His115 3.04 Fe CE1 B:His115 3.28 Fe CG B:His115 4.25 Fe CB B:Asp228 4.57 Fe OD2 B:Asp228 2.22 Fe OD1 B:Asp228 3.29 Fe CG B:Asp228 3.14 Fe CD2 B:His253 4.43 Fe NE2 B:His254 2.22 Fe ND1 B:His254 4.32 Fe CD2 B:His254 3.15 Fe CE1 B:His254 3.22 Fe CG B:His254 4.32 Fe FE B:Fe401 3.42 Fe O2 B:Pc501 4.14 Fe P1 B:Pc501 3.51 Fe O1 B:Pc501 4.72 Fe O3 B:Pc501 3.89 Fe O4 B:Pc501 2.33 Fe O B:Hoh1513 1.93 Fe O B:Hoh1528 3.69 Fe O B:Hoh1532 4.93 interactive model: