Iron in the structure of T14C Mutant of Azotobacter Vinelandii Fdi (pdb 1a6l)

The binding sites of Iron atom in the structure of T14C Mutant of Azotobacter Vinelandii Fdi (pdb code 1a6l). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1a6l structure was solved by H.S.GAO-SHERIDAN, M.A.KEMPER, R.KHAYAT, F.A.ARMSTRONG, G.S.PRASAD, V.SRIDHAR, C.D.STOUT, B.K.BURGESS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.1 Space group P41212 a (A) 55.880 b (A) 55.880 c (A) 96.400 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.6 Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1a6l. 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: Phe2, A: Cys20, A: Cys24, A: Ile34, A: Cys39, A: Ile40, A: Asp41, A: Cys42, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe N A:Phe2 4.95 Fe CB A:Phe2 4.49 Fe CD1 A:Phe2 4.80 Fe CG A:Phe2 4.89 Fe SG A:Cys20 4.86 Fe SG A:Cys24 4.14 Fe CG2 A:Ile34 4.64 Fe CB A:Cys39 3.33 Fe SG A:Cys39 2.26 Fe C A:Cys39 4.33 Fe CA A:Cys39 3.84 Fe N A:Ile40 4.11 Fe N A:Asp41 4.13 Fe CA A:Asp41 4.56 Fe N A:Cys42 4.72 Fe SG A:Cys42 4.94 Fe SG A:Cys45 4.79 Fe S1 A:Sf4107 3.98 Fe FE1 A:Sf4107 0.00 Fe FE3 A:Sf4107 2.70 Fe S4 A:Sf4107 2.37 Fe FE2 A:Sf4107 2.73 Fe S2 A:Sf4107 2.36 Fe FE4 A:Sf4107 2.75 Fe S3 A:Sf4107 2.40 interactive model: Iron binding site 2 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1a6l. 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: Cys20, A: Pro21, A: Cys39, A: Ile40, A: Asp41, A: Cys42, A: Ala43, A: Leu44, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe SG A:Cys20 4.70 Fe CD A:Pro21 4.17 Fe CG A:Pro21 4.83 Fe SG A:Cys39 4.67 Fe CG1 A:Ile40 4.84 Fe N A:Asp41 4.76 Fe C A:Asp41 4.64 Fe CA A:Asp41 4.93 Fe N A:Cys42 3.63 Fe CB A:Cys42 3.55 Fe SG A:Cys42 2.29 Fe C A:Cys42 4.28 Fe CA A:Cys42 3.99 Fe N A:Ala43 3.95 Fe CA A:Ala43 4.81 Fe N A:Leu44 4.28 Fe CB A:Leu44 4.81 Fe N A:Cys45 4.98 Fe SG A:Cys45 4.71 Fe S1 A:Sf4107 2.32 Fe FE1 A:Sf4107 2.73 Fe FE3 A:Sf4107 2.73 Fe S4 A:Sf4107 2.37 Fe FE2 A:Sf4107 0.00 Fe S2 A:Sf4107 3.98 Fe FE4 A:Sf4107 2.69 Fe S3 A:Sf4107 2.33 interactive model: Iron binding site 3 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1a6l. 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: Phe2, A: Cys20, A: Phe25, A: Ile34, A: Cys39, A: Cys42, A: Ala43, A: Leu44, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe CB A:Phe2 4.48 Fe CG A:Phe2 4.73 Fe SG A:Cys20 4.83 Fe CZ A:Phe25 4.50 Fe CE1 A:Phe25 4.36 Fe CD1 A:Ile34 4.65 Fe SG A:Cys39 4.68 Fe SG A:Cys42 4.65 Fe N A:Ala43 5.00 Fe N A:Leu44 4.83 Fe N A:Cys45 4.10 Fe CB A:Cys45 3.36 Fe SG A:Cys45 2.29 Fe CA A:Cys45 4.32 Fe S1 A:Sf4107 2.37 Fe FE1 A:Sf4107 2.70 Fe FE3 A:Sf4107 0.00 Fe S4 A:Sf4107 2.36 Fe FE2 A:Sf4107 2.73 Fe S2 A:Sf4107 2.35 Fe FE4 A:Sf4107 2.73 Fe S3 A:Sf4107 3.99 interactive model: Iron binding site 4 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1a6l. 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: Cys20, A: Pro21, A: Val22, A: Cys24, A: Phe25, A: Cys39, A: Cys42, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe N A:Cys20 4.92 Fe CB A:Cys20 3.39 Fe SG A:Cys20 2.31 Fe C A:Cys20 4.52 Fe CA A:Cys20 3.78 Fe N A:Pro21 4.63 Fe CD A:Pro21 4.32 Fe CG2 A:Val22 4.48 Fe SG A:Cys24 3.64 Fe CD1 A:Phe25 4.79 Fe CE1 A:Phe25 4.17 Fe SG A:Cys39 4.88 Fe SG A:Cys42 4.62 Fe SG A:Cys45 4.82 Fe S1 A:Sf4107 2.35 Fe FE1 A:Sf4107 2.75 Fe FE3 A:Sf4107 2.73 Fe S4 A:Sf4107 3.99 Fe FE2 A:Sf4107 2.69 Fe S2 A:Sf4107 2.38 Fe FE4 A:Sf4107 0.00 Fe S3 A:Sf4107 2.36 interactive model: Iron binding site 5 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 1a6l. 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: Cys8, A: Cys14, A: Asp15, A: Cys16, A: Phe25, A: Leu32, A: Cys49, A: Ile54, A: F3s108, conact list: Atom Atom Distance (A) Fe SG A:Cys8 4.81 Fe N A:Cys14 4.05 Fe C A:Cys14 4.60 Fe CA A:Cys14 4.21 Fe N A:Asp15 4.56 Fe N A:Cys16 4.11 Fe CB A:Cys16 3.35 Fe SG A:Cys16 2.29 Fe CA A:Cys16 4.38 Fe CE2 A:Phe25 4.90 Fe CB A:Leu32 4.86 Fe CD2 A:Leu32 4.18 Fe SG A:Cys49 4.75 Fe CD1 A:Ile54 4.60 Fe S1 A:F3s108 2.35 Fe FE1 A:F3s108 0.00 Fe FE3 A:F3s108 2.71 Fe S4 A:F3s108 4.00 Fe S2 A:F3s108 2.31 Fe FE4 A:F3s108 2.70 Fe S3 A:F3s108 2.34 interactive model: Iron binding site 6 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 1a6l. 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: Val4, A: Cys8, A: Lys12, A: Tyr13, A: Cys14, A: Cys16, A: Leu32, A: Cys49, A: F3s108, conact list: Atom Atom Distance (A) Fe CG1 A:Val4 4.42 Fe O A:Cys8 4.67 Fe CB A:Cys8 3.28 Fe SG A:Cys8 2.29 Fe C A:Cys8 4.76 Fe CA A:Cys8 3.99 Fe N A:Lys12 4.35 Fe C A:Lys12 4.67 Fe CA A:Lys12 4.04 Fe N A:Tyr13 4.42 Fe N A:Cys14 4.91 Fe SG A:Cys16 4.85 Fe CB A:Leu32 4.55 Fe SG A:Cys49 4.67 Fe S1 A:F3s108 2.33 Fe FE1 A:F3s108 2.71 Fe FE3 A:F3s108 0.00 Fe S4 A:F3s108 2.32 Fe S2 A:F3s108 3.93 Fe FE4 A:F3s108 2.70 Fe S3 A:F3s108 2.34 interactive model: Iron binding site 7 out of 7 in 1a6l Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 1a6l. 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: Cys8, A: Tyr13, A: Cys16, A: Cys49, A: Pro50, A: Ala51, A: Ala53, A: Ile54, A: F3s108, conact list: Atom Atom Distance (A) Fe CB A:Cys8 4.96 Fe SG A:Cys8 4.75 Fe CB A:Tyr13 4.77 Fe CD2 A:Tyr13 4.78 Fe SG A:Cys16 4.73 Fe CB A:Cys49 3.26 Fe SG A:Cys49 2.26 Fe C A:Cys49 4.48 Fe CA A:Cys49 3.81 Fe N A:Pro50 4.64 Fe CD A:Pro50 4.35 Fe N A:Ala51 4.75 Fe CB A:Ala51 4.63 Fe CB A:Ala53 4.74 Fe CD1 A:Ile54 4.88 Fe CG1 A:Ile54 5.00 Fe S1 A:F3s108 3.98 Fe FE1 A:F3s108 2.70 Fe FE3 A:F3s108 2.70 Fe S4 A:F3s108 2.35 Fe S2 A:F3s108 2.34 Fe FE4 A:F3s108 0.00 Fe S3 A:F3s108 2.33 interactive model: