Iron in the structure of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex With Thiocyanate (pdb 3cix)

The binding sites of Iron atom in the structure of X-Ray Structure of the [Fefe]-Hydrogenase Maturase Hyde From Thermotoga Maritima in Complex With Thiocyanate (pdb code 3cix). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3cix structure was solved by Y.NICOLET, J.K.RUBACK, M.C.POSEWITZ, P.AMARA, C.MATHEVON, M.ATTA, M.FONTECAVE, J.C.FONTECILLA-CAMPS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 32.9-1.7 Space group P212121 a (A) 50.927 b (A) 79.728 c (A) 86.077 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 14.6 Rfree (%) 18.9 Iron Binding Sites: Iron binding site 1 out of 6 in 3cix Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3cix. 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: Cys63, A: Lys65, A: Cys67, A: Tyr69, A: Cys70, A: Arg172, A: Sf42460, A: Sah1501, A: Hoh2480, A: Hoh2526, conact list: Atom Atom Distance (A) Fe SG A:Cys63 4.71 Fe CB A:Lys65 4.35 Fe CD A:Lys65 4.97 Fe N A:Cys67 4.27 Fe CB A:Cys67 3.19 Fe SG A:Cys67 2.42 Fe CA A:Cys67 4.37 Fe CE1 A:Tyr69 4.86 Fe OH A:Tyr69 4.63 Fe CB A:Cys70 4.45 Fe SG A:Cys70 4.66 Fe NE A:Arg172 4.99 Fe NH2 A:Arg172 4.49 Fe S1 A:Sf42460 3.93 Fe FE1 A:Sf42460 0.00 Fe FE3 A:Sf42460 2.74 Fe S4 A:Sf42460 2.28 Fe FE2 A:Sf42460 2.88 Fe S2 A:Sf42460 2.31 Fe FE4 A:Sf42460 2.72 Fe S3 A:Sf42460 2.34 Fe O A:Sah1501 4.21 Fe O A:Hoh2480 4.86 Fe O A:Hoh2526 3.96 interactive model: Iron binding site 2 out of 6 in 3cix Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3cix. 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: Cys63, A: Cys70, A: Sf42460, A: Sah1501, A: Hoh2480, A: Hoh2526, conact list: Atom Atom Distance (A) Fe SG A:Cys63 4.77 Fe SG A:Cys70 4.90 Fe S1 A:Sf42460 2.37 Fe FE1 A:Sf42460 2.88 Fe FE3 A:Sf42460 2.89 Fe S4 A:Sf42460 2.35 Fe FE2 A:Sf42460 0.00 Fe S2 A:Sf42460 4.08 Fe FE4 A:Sf42460 2.83 Fe S3 A:Sf42460 2.33 Fe N A:Sah1501 2.33 Fe CB A:Sah1501 3.99 Fe C A:Sah1501 3.06 Fe CG A:Sah1501 3.77 Fe SD A:Sah1501 3.37 Fe CA A:Sah1501 3.15 Fe O A:Sah1501 2.30 Fe OXT A:Sah1501 4.26 Fe O A:Hoh2480 4.13 Fe O A:Hoh2526 4.17 interactive model: Iron binding site 3 out of 6 in 3cix Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3cix. 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: Cys63, A: Lys65, A: Cys67, A: Cys70, A: Leu72, A: Gly109, A: Glu110, A: Sf42460, A: Sah1501, conact list: Atom Atom Distance (A) Fe CB A:Cys63 3.38 Fe SG A:Cys63 2.26 Fe CA A:Cys63 4.76 Fe O A:Lys65 4.60 Fe N A:Lys65 4.78 Fe CB A:Lys65 4.21 Fe C A:Lys65 4.77 Fe CA A:Lys65 4.80 Fe SG A:Cys67 4.88 Fe SG A:Cys70 4.78 Fe O A:Leu72 4.92 Fe CA A:Gly109 4.59 Fe N A:Glu110 4.38 Fe S1 A:Sf42460 2.33 Fe FE1 A:Sf42460 2.74 Fe FE3 A:Sf42460 0.00 Fe S4 A:Sf42460 2.31 Fe FE2 A:Sf42460 2.89 Fe S2 A:Sf42460 2.26 Fe FE4 A:Sf42460 2.70 Fe S3 A:Sf42460 3.93 Fe N A:Sah1501 4.12 Fe O A:Sah1501 4.97 interactive model: Iron binding site 4 out of 6 in 3cix Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3cix. 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: Cys63, A: Cys67, A: Cys70, A: Leu72, A: Arg73, A: Leu305, A: Sf42460, A: Sah1501, conact list: Atom Atom Distance (A) Fe SG A:Cys63 4.84 Fe CB A:Cys67 4.74 Fe SG A:Cys67 4.84 Fe CB A:Cys70 3.04 Fe SG A:Cys70 2.29 Fe CA A:Cys70 4.51 Fe N A:Leu72 4.86 Fe CB A:Leu72 4.40 Fe C A:Leu72 4.85 Fe CA A:Leu72 4.93 Fe N A:Arg73 4.79 Fe CD2 A:Leu305 4.56 Fe S1 A:Sf42460 2.29 Fe FE1 A:Sf42460 2.72 Fe FE3 A:Sf42460 2.70 Fe S4 A:Sf42460 3.85 Fe FE2 A:Sf42460 2.83 Fe S2 A:Sf42460 2.33 Fe FE4 A:Sf42460 0.00 Fe S3 A:Sf42460 2.34 Fe N A:Sah1501 4.81 Fe SD A:Sah1501 4.54 Fe O A:Sah1501 4.90 interactive model: Iron binding site 5 out of 6 in 3cix Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 3cix. 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: Arg279, A: Cys311, A: Glu314, A: Cys319, A: Cys322, A: Fes1707, A: Hoh2461, A: Hoh2582, conact list: Atom Atom Distance (A) Fe NH2 A:Arg279 4.79 Fe NH1 A:Arg279 4.71 Fe CB A:Cys311 3.27 Fe SG A:Cys311 2.32 Fe CA A:Cys311 4.27 Fe CG A:Glu314 4.89 Fe N A:Cys319 4.66 Fe CB A:Cys319 3.47 Fe SG A:Cys319 2.56 Fe C A:Cys319 4.99 Fe CA A:Cys319 3.88 Fe CB A:Cys322 4.77 Fe SG A:Cys322 4.77 Fe S1 A:Fes1707 2.20 Fe S2 A:Fes1707 2.20 Fe FE1 A:Fes1707 0.00 Fe FE2 A:Fes1707 2.84 Fe O A:Hoh2461 3.99 Fe O A:Hoh2582 3.56 interactive model: Iron binding site 6 out of 6 in 3cix Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 3cix. 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: Arg279, A: Cys311, A: Cys322, A: Fes1707, A: Hoh2461, conact list: Atom Atom Distance (A) Fe CZ A:Arg279 4.75 Fe NH2 A:Arg279 3.78 Fe NH1 A:Arg279 4.79 Fe SG A:Cys311 4.24 Fe CB A:Cys322 3.28 Fe SG A:Cys322 2.34 Fe C A:Cys322 4.88 Fe CA A:Cys322 4.64 Fe S1 A:Fes1707 2.21 Fe S2 A:Fes1707 2.22 Fe FE1 A:Fes1707 2.84 Fe FE2 A:Fes1707 0.00 Fe O A:Hoh2461 2.05 interactive model: