Iron in the structure of Pseudomonas Fluorescens Phox in Complex With Vanadate, A Transition State Analogue (pdb 3zwu)

The binding sites of Iron atom in the structure of Pseudomonas Fluorescens Phox in Complex With Vanadate, A Transition State Analogue (pdb code 3zwu). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3zwu structure was solved by S.C.YONG, P.ROVERSI, J.E.D.LILLINGTON, O.B.ZELDIN, E.F.GARMAN, S.M.LEA, B.C.BERKS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 38.4-1.4 Space group P212121 a (A) 68.790 b (A) 71.470 c (A) 227.830 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.8 Rfree (%) 17.13 Iron Binding Sites: Iron binding site 1 out of 4 in 3zwu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3zwu. 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: Asp69, A: Glu90, A: Cys179, A: Glu194, A: Asn195, A: Glu273, A: Glu387, A: Vo4700, A: Ca1591, A: Feo1594, A: Hoh2195, A: Hoh2196, A: Hoh2244, A: Hoh2245, A: Hoh2246, conact list: Atom Atom Distance (A) Fe OD2 A:Asp69 3.87 Fe CG A:Asp69 4.93 Fe OE1 A:Glu90 3.43 Fe OE2 A:Glu90 2.00 Fe CD A:Glu90 3.03 Fe CG A:Glu90 4.34 Fe CB A:Cys179 3.39 Fe SG A:Cys179 2.52 Fe CA A:Cys179 4.15 Fe OE1 A:Glu194 2.04 Fe CB A:Glu194 4.54 Fe OE2 A:Glu194 3.42 Fe CD A:Glu194 3.03 Fe CG A:Glu194 4.32 Fe OD1 A:Asn195 4.71 Fe OE1 A:Glu273 4.29 Fe OE2 A:Glu273 4.14 Fe CD A:Glu273 4.46 Fe OE2 A:Glu387 4.76 Fe O1 A:Vo4700 4.51 Fe O2 A:Vo4700 3.74 Fe O4 A:Vo4700 3.88 Fe O3 A:Vo4700 2.09 Fe V A:Vo4700 3.05 Fe CA A:Ca1591 3.63 Fe O A:Feo1594 1.98 Fe FE1 A:Feo1594 0.00 Fe FE2 A:Feo1594 3.52 Fe O A:Hoh2195 4.01 Fe O A:Hoh2196 2.22 Fe O A:Hoh2244 4.03 Fe O A:Hoh2245 4.42 Fe O A:Hoh2246 4.07 interactive model: Iron binding site 2 out of 4 in 3zwu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3zwu. 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: Cys179, A: Glu194, A: Glu273, A: Asp292, A: Arg385, A: Glu387, A: Asp479, A: Vo4700, A: Ca1591, A: Ca1592, A: Feo1594, A: Hoh2196, A: Hoh2481, conact list: Atom Atom Distance (A) Fe SG A:Cys179 4.20 Fe OE1 A:Glu194 3.49 Fe OE2 A:Glu194 2.06 Fe CD A:Glu194 3.09 Fe CG A:Glu194 4.38 Fe OE1 A:Glu273 2.03 Fe CB A:Glu273 4.79 Fe OE2 A:Glu273 3.19 Fe CD A:Glu273 2.95 Fe CG A:Glu273 4.34 Fe CB A:Asp292 3.41 Fe OD2 A:Asp292 1.99 Fe OD1 A:Asp292 4.13 Fe CG A:Asp292 3.01 Fe CA A:Asp292 4.93 Fe NH2 A:Arg385 4.34 Fe OE1 A:Glu387 4.25 Fe CB A:Glu387 4.57 Fe OE2 A:Glu387 2.14 Fe CD A:Glu387 3.16 Fe CG A:Glu387 3.59 Fe OD2 A:Asp479 4.76 Fe O1 A:Vo4700 4.71 Fe O2 A:Vo4700 3.77 Fe O4 A:Vo4700 2.24 Fe O3 A:Vo4700 3.91 Fe V A:Vo4700 3.16 Fe CA A:Ca1591 3.59 Fe CA A:Ca1592 4.11 Fe O A:Feo1594 1.92 Fe FE1 A:Feo1594 3.52 Fe FE2 A:Feo1594 0.00 Fe O A:Hoh2196 4.66 Fe O A:Hoh2481 4.10 interactive model: Iron binding site 3 out of 4 in 3zwu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3zwu. 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: B: Asp69, B: Glu90, B: Cys179, B: Glu194, B: Asn195, B: Glu273, B: Glu387, B: Vo4700, B: Ca1591, B: Feo1594, B: Hoh2179, B: Hoh2180, B: Hoh2212, B: Hoh2213, B: Hoh2214, conact list: Atom Atom Distance (A) Fe OD2 B:Asp69 3.85 Fe CG B:Asp69 4.92 Fe OE1 B:Glu90 3.43 Fe OE2 B:Glu90 2.00 Fe CD B:Glu90 3.03 Fe CG B:Glu90 4.34 Fe CB B:Cys179 3.36 Fe SG B:Cys179 2.50 Fe C B:Cys179 4.99 Fe CA B:Cys179 4.13 Fe OE1 B:Glu194 2.04 Fe CB B:Glu194 4.52 Fe OE2 B:Glu194 3.43 Fe CD B:Glu194 3.02 Fe CG B:Glu194 4.31 Fe OD1 B:Asn195 4.71 Fe OE1 B:Glu273 4.29 Fe OE2 B:Glu273 4.14 Fe CD B:Glu273 4.45 Fe OE2 B:Glu387 4.77 Fe O1 B:Vo4700 4.55 Fe O2 B:Vo4700 3.77 Fe O4 B:Vo4700 3.91 Fe O3 B:Vo4700 2.13 Fe V B:Vo4700 3.07 Fe CA B:Ca1591 3.64 Fe O B:Feo1594 1.93 Fe FE1 B:Feo1594 0.00 Fe FE2 B:Feo1594 3.54 Fe O B:Hoh2179 4.04 Fe O B:Hoh2180 2.16 Fe O B:Hoh2212 4.45 Fe O B:Hoh2213 4.04 Fe O B:Hoh2214 4.09 interactive model: Iron binding site 4 out of 4 in 3zwu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3zwu. 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: B: Cys179, B: Glu194, B: Glu273, B: Asp292, B: Arg385, B: Glu387, B: Asp479, B: Vo4700, B: Ca1591, B: Ca1592, B: Feo1594, B: Hoh2180, B: Hoh2407, conact list: Atom Atom Distance (A) Fe SG B:Cys179 4.21 Fe OE1 B:Glu194 3.49 Fe OE2 B:Glu194 2.07 Fe CD B:Glu194 3.09 Fe CG B:Glu194 4.38 Fe OE1 B:Glu273 2.03 Fe CB B:Glu273 4.79 Fe OE2 B:Glu273 3.19 Fe CD B:Glu273 2.94 Fe CG B:Glu273 4.34 Fe CB B:Asp292 3.41 Fe OD2 B:Asp292 1.99 Fe OD1 B:Asp292 4.14 Fe CG B:Asp292 3.01 Fe CA B:Asp292 4.93 Fe NH2 B:Arg385 4.34 Fe OE1 B:Glu387 4.25 Fe CB B:Glu387 4.56 Fe OE2 B:Glu387 2.14 Fe CD B:Glu387 3.15 Fe CG B:Glu387 3.58 Fe OD2 B:Asp479 4.76 Fe O1 B:Vo4700 4.71 Fe O2 B:Vo4700 3.77 Fe O4 B:Vo4700 2.24 Fe O3 B:Vo4700 3.92 Fe V B:Vo4700 3.16 Fe CA B:Ca1591 3.59 Fe CA B:Ca1592 4.12 Fe O B:Feo1594 1.93 Fe FE1 B:Feo1594 3.54 Fe FE2 B:Feo1594 0.00 Fe O B:Hoh2180 4.63 Fe O B:Hoh2407 3.86 interactive model: