Iron in the structure of Dlp-2 From Bacillus Anthracis (pdb 1jig)

The binding sites of Iron atom in the structure of Dlp-2 From Bacillus Anthracis (pdb code 1jig). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1jig structure was solved by E.PAPINUTTO, W.G.DUNDON, N.PITULIS, R.BATTISTUTTA, C.MONTECUCCO, G.ZANOTTI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 71.6-1.5 Space group H3 a (A) 87.723 b (A) 87.723 c (A) 214.875 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 18.6 Rfree (%) 20.6 Iron Binding Sites: Iron binding site 1 out of 4 in 1jig Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1jig. 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: Asp56, A: Glu60, B: His29, B: Trp30, B: His41, B: Glu45, A: Hoh437, A: Hoh481, B: Hoh438, B: Hoh444, conact list: Atom Atom Distance (A) Fe O A:Asp56 4.93 Fe CB A:Asp56 4.13 Fe OD2 A:Asp56 2.00 Fe OD1 A:Asp56 2.68 Fe CG A:Asp56 2.65 Fe OE1 A:Glu60 1.97 Fe OE2 A:Glu60 3.20 Fe CD A:Glu60 2.82 Fe CG A:Glu60 4.05 Fe NE2 B:His29 2.09 Fe ND1 B:His29 4.20 Fe CD2 B:His29 3.05 Fe CE1 B:His29 3.11 Fe CG B:His29 4.21 Fe CD1 B:Trp30 4.91 Fe NE1 B:Trp30 4.68 Fe NE2 B:His41 4.02 Fe CE1 B:His41 3.98 Fe OE1 B:Glu45 4.90 Fe CG B:Glu45 4.38 Fe O A:Hoh437 4.06 Fe O A:Hoh481 2.06 Fe O B:Hoh438 4.51 Fe O B:Hoh444 4.12 interactive model: Iron binding site 2 out of 4 in 1jig Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1jig. 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: His29, A: Trp30, A: His41, A: Glu45, B: Asp56, B: Glu60, A: Hoh431, A: Hoh440, B: Hoh439, B: Hoh486, conact list: Atom Atom Distance (A) Fe NE2 A:His29 2.08 Fe ND1 A:His29 4.19 Fe CD2 A:His29 3.03 Fe CE1 A:His29 3.09 Fe CG A:His29 4.19 Fe CD1 A:Trp30 4.88 Fe NE1 A:Trp30 4.66 Fe NE2 A:His41 4.01 Fe CE1 A:His41 3.97 Fe OE1 A:Glu45 4.92 Fe CG A:Glu45 4.39 Fe O B:Asp56 4.93 Fe CB B:Asp56 4.13 Fe OD2 B:Asp56 2.00 Fe OD1 B:Asp56 2.66 Fe CG B:Asp56 2.65 Fe OE1 B:Glu60 1.97 Fe OE2 B:Glu60 3.19 Fe CD B:Glu60 2.82 Fe CG B:Glu60 4.05 Fe O A:Hoh431 4.51 Fe O A:Hoh440 4.08 Fe O B:Hoh439 4.03 Fe O B:Hoh486 2.17 interactive model: Iron binding site 3 out of 4 in 1jig Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1jig. 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: C: Asp56, C: Glu60, D: His29, D: Trp30, D: His41, D: Glu45, C: Hoh476, C: Hoh477, D: Hoh435, D: Hoh447, D: Hoh479, conact list: Atom Atom Distance (A) Fe O C:Asp56 4.92 Fe CB C:Asp56 4.14 Fe OD2 C:Asp56 2.02 Fe OD1 C:Asp56 2.67 Fe CG C:Asp56 2.66 Fe OE1 C:Glu60 1.97 Fe OE2 C:Glu60 3.22 Fe CD C:Glu60 2.83 Fe CG C:Glu60 4.05 Fe NE2 D:His29 2.08 Fe ND1 D:His29 4.19 Fe CD2 D:His29 3.03 Fe CE1 D:His29 3.09 Fe CG D:His29 4.19 Fe CD1 D:Trp30 4.89 Fe NE1 D:Trp30 4.66 Fe NE2 D:His41 4.02 Fe CE1 D:His41 3.98 Fe OE1 D:Glu45 4.90 Fe CG D:Glu45 4.38 Fe O C:Hoh476 2.91 Fe O C:Hoh477 2.04 Fe O D:Hoh435 4.16 Fe O D:Hoh447 3.99 Fe O D:Hoh479 4.82 interactive model: Iron binding site 4 out of 4 in 1jig Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1jig. 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: C: His29, C: Trp30, C: His41, C: Glu45, D: Asp56, D: Glu60, C: Hoh435, C: Hoh437, C: Hoh443, D: Hoh480, conact list: Atom Atom Distance (A) Fe NE2 C:His29 2.09 Fe ND1 C:His29 4.20 Fe CD2 C:His29 3.04 Fe CE1 C:His29 3.10 Fe CG C:His29 4.20 Fe CD1 C:Trp30 4.90 Fe NE1 C:Trp30 4.68 Fe NE2 C:His41 4.02 Fe CE1 C:His41 4.00 Fe OE1 C:Glu45 4.90 Fe CG C:Glu45 4.38 Fe O D:Asp56 4.93 Fe CB D:Asp56 4.12 Fe OD2 D:Asp56 1.99 Fe OD1 D:Asp56 2.67 Fe CG D:Asp56 2.64 Fe OE1 D:Glu60 1.98 Fe OE2 D:Glu60 3.19 Fe CD D:Glu60 2.82 Fe CG D:Glu60 4.05 Fe O C:Hoh435 4.84 Fe O C:Hoh437 4.50 Fe O C:Hoh443 4.00 Fe O D:Hoh480 2.16 interactive model: