Iron in the structure of Crystal Structure Of the Aldehyde Dehydrogenase (A.K.A. Aor Or Mop) of Desulfovibrio Gigas Covalently Bound to [ASO3]- (pdb 3l4p)

The binding sites of Iron atom in the structure of Crystal Structure Of the Aldehyde Dehydrogenase (A.K.A. Aor Or Mop) of Desulfovibrio Gigas Covalently Bound to [ASO3]- (pdb code 3l4p). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3l4p structure was solved by D.R.BOER, M.J.ROMAO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.4-1.4 Space group P6122 a (A) 142.890 b (A) 142.890 c (A) 161.640 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 14.2 Rfree (%) 16.6 Iron Binding Sites: Iron binding site 1 out of 4 in 3l4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3l4p. 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: Gln99, A: Cys100, A: Gly101, A: Phe102, A: Cys103, A: Cys137, A: Arg138, A: Cys139, A: Fes908, A: Hoh1015, conact list: Atom Atom Distance (A) Fe CB A:Gln99 4.77 Fe C A:Gln99 4.77 Fe N A:Cys100 3.66 Fe CB A:Cys100 3.39 Fe SG A:Cys100 2.29 Fe C A:Cys100 4.33 Fe CA A:Cys100 3.94 Fe N A:Gly101 3.94 Fe CA A:Gly101 4.93 Fe N A:Phe102 4.40 Fe N A:Cys103 4.88 Fe SG A:Cys103 4.62 Fe SG A:Cys137 4.35 Fe N A:Arg138 4.86 Fe N A:Cys139 4.12 Fe CB A:Cys139 3.27 Fe SG A:Cys139 2.34 Fe CA A:Cys139 4.31 Fe S1 A:Fes908 2.22 Fe S2 A:Fes908 2.21 Fe FE1 A:Fes908 0.00 Fe FE2 A:Fes908 2.69 Fe O A:Hoh1015 3.91 interactive model: Iron binding site 2 out of 4 in 3l4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3l4p. 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: Cys100, A: Cys103, A: Ala136, A: Cys137, A: Arg138, A: Cys139, A: Thr140, A: Fes908, A: Hoh991, conact list: Atom Atom Distance (A) Fe SG A:Cys100 4.62 Fe N A:Cys103 4.21 Fe CB A:Cys103 3.40 Fe SG A:Cys103 2.28 Fe CA A:Cys103 4.39 Fe O A:Ala136 4.81 Fe CB A:Cys137 3.37 Fe SG A:Cys137 2.35 Fe C A:Cys137 4.44 Fe CA A:Cys137 3.76 Fe N A:Arg138 4.20 Fe N A:Cys139 4.34 Fe CB A:Cys139 4.32 Fe SG A:Cys139 4.42 Fe CA A:Cys139 4.91 Fe CG2 A:Thr140 4.54 Fe S1 A:Fes908 2.19 Fe S2 A:Fes908 2.17 Fe FE1 A:Fes908 2.69 Fe FE2 A:Fes908 0.00 Fe O A:Hoh991 4.12 interactive model: Iron binding site 3 out of 4 in 3l4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3l4p. 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: Gly39, A: Cys40, A: Glu41, A: Gln42, A: Gly43, A: Gln44, A: Cys45, A: Gly46, A: Ala47, A: Cys48, A: Cys60, A: Fes909, A: Hoh1321, conact list: Atom Atom Distance (A) Fe N A:Gly39 4.43 Fe C A:Gly39 4.48 Fe CA A:Gly39 4.74 Fe N A:Cys40 3.50 Fe CB A:Cys40 3.59 Fe SG A:Cys40 2.37 Fe C A:Cys40 4.32 Fe CA A:Cys40 3.96 Fe N A:Glu41 3.82 Fe CA A:Glu41 4.73 Fe N A:Gln42 4.56 Fe N A:Gly43 4.43 Fe C A:Gly43 4.83 Fe CA A:Gly43 4.80 Fe N A:Gln44 4.21 Fe C A:Gln44 4.62 Fe CA A:Gln44 4.95 Fe N A:Cys45 3.50 Fe CB A:Cys45 3.37 Fe SG A:Cys45 2.29 Fe C A:Cys45 4.20 Fe CA A:Cys45 3.83 Fe N A:Gly46 3.93 Fe CA A:Gly46 4.94 Fe N A:Ala47 4.42 Fe CB A:Ala47 4.91 Fe SG A:Cys48 4.65 Fe SG A:Cys60 4.29 Fe S1 A:Fes909 2.21 Fe S2 A:Fes909 2.21 Fe FE1 A:Fes909 0.00 Fe FE2 A:Fes909 2.72 Fe O A:Hoh1321 4.79 interactive model: Iron binding site 4 out of 4 in 3l4p Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3l4p. 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: Cys40, A: Glu41, A: Gln42, A: Gly43, A: Cys45, A: Gly46, A: Ala47, A: Cys48, A: Arg58, A: Cys60, A: Fes909, conact list: Atom Atom Distance (A) Fe SG A:Cys40 4.44 Fe N A:Glu41 4.60 Fe CA A:Glu41 4.72 Fe N A:Gln42 4.87 Fe N A:Gly43 4.31 Fe CA A:Gly43 4.50 Fe SG A:Cys45 4.57 Fe N A:Gly46 4.88 Fe N A:Ala47 4.92 Fe N A:Cys48 4.25 Fe CB A:Cys48 3.48 Fe SG A:Cys48 2.29 Fe CA A:Cys48 4.48 Fe CB A:Arg58 4.35 Fe CD A:Arg58 4.93 Fe CG A:Arg58 4.48 Fe CG A:Arg58 4.77 Fe N A:Cys60 4.18 Fe CB A:Cys60 3.19 Fe SG A:Cys60 2.26 Fe CA A:Cys60 4.27 Fe S1 A:Fes909 2.18 Fe S2 A:Fes909 2.19 Fe FE1 A:Fes909 2.72 Fe FE2 A:Fes909 0.00 interactive model: