Iron in the structure of Crystal Structure Of the Core Fragment of Muty From E.Coli At 1.2A Resolution (pdb 1kg2)

The binding sites of Iron atom in the structure of Crystal Structure Of the Core Fragment of Muty From E.Coli At 1.2A Resolution (pdb code 1kg2). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1kg2 structure was solved by R.GILBOA, A.KILSHTEIN, D.O.ZHARKOV, J.H.KYCIA, S.E.GERCHMAN, A.P.GROLLMAN, G.SHOHAM, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 42.0-1.2 Space group C121 a (A) 83.526 b (A) 50.315 c (A) 70.338 alpha (°) 90.00 beta (°) 122.71 gamma (°) 90.00 Rfactor (%) 13.4 Rfree (%) 16.3 Iron Binding Sites: Iron binding site 1 out of 4 in 1kg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1kg2. 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: Cys192, A: Cys199, A: Cys202, A: Leu204, A: Gln205, A: Cys208, A: Sf4300, conact list: Atom Atom Distance (A) Fe CB A:Cys192 4.77 Fe SG A:Cys192 4.67 Fe SG A:Cys199 4.90 Fe CA A:Cys199 4.83 Fe CB A:Cys202 3.10 Fe SG A:Cys202 2.34 Fe CA A:Cys202 4.59 Fe CB A:Leu204 4.46 Fe C A:Leu204 4.98 Fe N A:Gln205 4.88 Fe SG A:Cys208 4.87 Fe S1 A:Sf4300 3.92 Fe FE1 A:Sf4300 0.00 Fe FE3 A:Sf4300 2.79 Fe S4 A:Sf4300 2.35 Fe FE2 A:Sf4300 2.72 Fe S2 A:Sf4300 2.29 Fe FE4 A:Sf4300 2.74 Fe S3 A:Sf4300 2.34 interactive model: Iron binding site 2 out of 4 in 1kg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1kg2. 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: Arg147, A: Cys192, A: Pro197, A: Cys199, A: Cys202, A: Cys208, A: Sf4300, conact list: Atom Atom Distance (A) Fe CB A:Arg147 4.40 Fe CD A:Arg147 4.13 Fe CG A:Arg147 4.93 Fe NH1 A:Arg147 4.67 Fe CB A:Cys192 3.28 Fe SG A:Cys192 2.33 Fe CA A:Cys192 4.02 Fe CB A:Pro197 4.52 Fe CG A:Pro197 5.00 Fe SG A:Cys199 4.92 Fe SG A:Cys202 4.76 Fe SG A:Cys208 4.91 Fe S1 A:Sf4300 2.29 Fe FE1 A:Sf4300 2.72 Fe FE3 A:Sf4300 2.79 Fe S4 A:Sf4300 2.36 Fe FE2 A:Sf4300 0.00 Fe S2 A:Sf4300 3.95 Fe FE4 A:Sf4300 2.76 Fe S3 A:Sf4300 2.37 interactive model: Iron binding site 3 out of 4 in 1kg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1kg2. 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: Cys192, A: Pro197, A: Cys199, A: Cys202, A: Cys208, A: Ala211, A: Sf4300, conact list: Atom Atom Distance (A) Fe SG A:Cys192 4.92 Fe CB A:Pro197 4.32 Fe CG A:Pro197 4.49 Fe N A:Cys199 4.22 Fe CB A:Cys199 3.27 Fe SG A:Cys199 2.31 Fe C A:Cys199 4.88 Fe CA A:Cys199 3.60 Fe CB A:Cys202 4.68 Fe SG A:Cys202 4.85 Fe SG A:Cys208 4.73 Fe CB A:Ala211 4.60 Fe S1 A:Sf4300 2.34 Fe FE1 A:Sf4300 2.79 Fe FE3 A:Sf4300 0.00 Fe S4 A:Sf4300 2.31 Fe FE2 A:Sf4300 2.79 Fe S2 A:Sf4300 2.35 Fe FE4 A:Sf4300 2.76 Fe S3 A:Sf4300 4.01 interactive model: Iron binding site 4 out of 4 in 1kg2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1kg2. 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: Arg147, A: Cys148, A: Cys192, A: Cys199, A: Cys202, A: Cys208, A: Ala210, A: Ala211, A: Sf4300, conact list: Atom Atom Distance (A) Fe CB A:Arg147 4.46 Fe C A:Arg147 4.93 Fe N A:Cys148 4.73 Fe SG A:Cys148 4.41 Fe CA A:Cys148 4.89 Fe SG A:Cys192 4.92 Fe SG A:Cys199 4.73 Fe SG A:Cys202 4.90 Fe CB A:Cys208 3.27 Fe SG A:Cys208 2.34 Fe CA A:Cys208 4.72 Fe CB A:Ala210 4.94 Fe N A:Ala211 4.57 Fe CB A:Ala211 4.43 Fe S1 A:Sf4300 2.34 Fe FE1 A:Sf4300 2.74 Fe FE3 A:Sf4300 2.76 Fe S4 A:Sf4300 3.95 Fe FE2 A:Sf4300 2.76 Fe S2 A:Sf4300 2.36 Fe FE4 A:Sf4300 0.00 Fe S3 A:Sf4300 2.30 interactive model: