Iron in the structure of Crystal Structure of Rat Xanthine Oxidoreductase Mutant (W335A and F336L) (pdb 2e3t)

The binding sites of Iron atom in the structure of Crystal Structure of Rat Xanthine Oxidoreductase Mutant (W335A and F336L) (pdb code 2e3t). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2e3t structure was solved by R.ASAI, T.NISHINO, T.MATSUMURA, K.OKAMOTO, E.F.PAI, T.NISHINO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.0-2.3 Space group P212121 a (A) 101.066 b (A) 139.513 c (A) 222.304 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.5 Rfree (%) 22.9 Iron Binding Sites: Iron binding site 1 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2e3t. 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: Gln111, A: Cys112, A: Gly113, A: Phe114, A: Cys115, A: Cys147, A: Arg148, A: Cys149, A: Fes2001, A: Hoh7011, conact list: Atom Atom Distance (A) Fe CB A:Gln111 4.88 Fe C A:Gln111 4.81 Fe N A:Cys112 3.65 Fe CB A:Cys112 3.34 Fe SG A:Cys112 2.36 Fe C A:Cys112 4.39 Fe CA A:Cys112 3.97 Fe N A:Gly113 4.05 Fe N A:Phe114 4.58 Fe N A:Cys115 4.95 Fe SG A:Cys115 4.73 Fe SG A:Cys147 4.35 Fe N A:Arg148 4.64 Fe C A:Arg148 4.95 Fe N A:Cys149 4.06 Fe CB A:Cys149 3.42 Fe SG A:Cys149 2.43 Fe CA A:Cys149 4.39 Fe S1 A:Fes2001 2.22 Fe S2 A:Fes2001 2.22 Fe FE1 A:Fes2001 0.00 Fe FE2 A:Fes2001 2.71 Fe O A:Hoh7011 3.33 interactive model: Iron binding site 2 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2e3t. 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: Cys112, A: Gly113, A: Cys115, A: Thr116, A: Cys147, A: Arg148, A: Cys149, A: Thr150, A: Fes2001, A: Hoh7308, conact list: Atom Atom Distance (A) Fe SG A:Cys112 4.65 Fe N A:Gly113 4.97 Fe N A:Cys115 4.25 Fe CB A:Cys115 3.40 Fe SG A:Cys115 2.36 Fe C A:Cys115 4.96 Fe CA A:Cys115 4.40 Fe N A:Thr116 4.98 Fe CB A:Cys147 3.41 Fe SG A:Cys147 2.40 Fe C A:Cys147 4.42 Fe CA A:Cys147 3.78 Fe N A:Arg148 4.21 Fe N A:Cys149 4.41 Fe CB A:Cys149 4.58 Fe SG A:Cys149 4.55 Fe N A:Thr150 4.98 Fe CG2 A:Thr150 4.71 Fe S1 A:Fes2001 2.19 Fe S2 A:Fes2001 2.17 Fe FE1 A:Fes2001 2.71 Fe FE2 A:Fes2001 0.00 Fe O A:Hoh7308 4.18 interactive model: Iron binding site 3 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2e3t. 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: Cys43, A: Gly44, A: Glu45, A: Gly46, A: Cys48, A: Gly49, A: Cys51, A: Asn71, A: Cys73, A: Fes2002, conact list: Atom Atom Distance (A) Fe SG A:Cys43 4.45 Fe N A:Gly44 4.16 Fe C A:Gly44 4.85 Fe CA A:Gly44 4.37 Fe N A:Glu45 4.64 Fe N A:Gly46 4.16 Fe CA A:Gly46 4.43 Fe SG A:Cys48 4.68 Fe N A:Gly49 4.74 Fe N A:Cys51 4.34 Fe CB A:Cys51 3.43 Fe SG A:Cys51 2.38 Fe CA A:Cys51 4.49 Fe CB A:Asn71 4.17 Fe OD1 A:Asn71 4.29 Fe CG A:Asn71 4.48 Fe CA A:Asn71 4.91 Fe N A:Cys73 4.31 Fe CB A:Cys73 3.35 Fe SG A:Cys73 2.38 Fe CA A:Cys73 4.43 Fe S1 A:Fes2002 2.23 Fe S2 A:Fes2002 2.22 Fe FE1 A:Fes2002 0.00 Fe FE2 A:Fes2002 2.74 interactive model: Iron binding site 4 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2e3t. 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: Gly42, A: Cys43, A: Gly44, A: Glu45, A: Gly46, A: Gly47, A: Cys48, A: Gly49, A: Ala50, A: Cys51, A: Cys73, A: Fes2002, conact list: Atom Atom Distance (A) Fe O A:Gly42 4.96 Fe N A:Gly42 4.27 Fe C A:Gly42 4.07 Fe CA A:Gly42 4.36 Fe N A:Cys43 3.31 Fe CB A:Cys43 3.44 Fe SG A:Cys43 2.39 Fe C A:Cys43 4.10 Fe CA A:Cys43 3.77 Fe N A:Gly44 3.58 Fe CA A:Gly44 4.58 Fe N A:Glu45 4.34 Fe N A:Gly46 4.26 Fe C A:Gly46 4.86 Fe CA A:Gly46 4.81 Fe N A:Gly47 4.40 Fe C A:Gly47 4.66 Fe N A:Cys48 3.47 Fe CB A:Cys48 3.39 Fe SG A:Cys48 2.38 Fe C A:Cys48 4.18 Fe CA A:Cys48 3.81 Fe N A:Gly49 3.72 Fe CA A:Gly49 4.75 Fe N A:Ala50 4.45 Fe SG A:Cys51 4.73 Fe SG A:Cys73 4.52 Fe S1 A:Fes2002 2.19 Fe S2 A:Fes2002 2.17 Fe FE1 A:Fes2002 2.74 Fe FE2 A:Fes2002 0.00 interactive model: Iron binding site 5 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 2e3t. 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: Gln111, B: Cys112, B: Gly113, B: Phe114, B: Cys115, B: Cys147, B: Arg148, B: Cys149, B: Fes2001, B: Hoh7015, conact list: Atom Atom Distance (A) Fe C B:Gln111 4.90 Fe N B:Cys112 3.75 Fe CB B:Cys112 3.35 Fe SG B:Cys112 2.37 Fe C B:Cys112 4.36 Fe CA B:Cys112 4.00 Fe N B:Gly113 4.00 Fe CA B:Gly113 4.97 Fe N B:Phe114 4.53 Fe N B:Cys115 4.89 Fe SG B:Cys115 4.68 Fe SG B:Cys147 4.44 Fe N B:Arg148 4.72 Fe N B:Cys149 4.15 Fe CB B:Cys149 3.44 Fe SG B:Cys149 2.44 Fe CA B:Cys149 4.45 Fe S1 B:Fes2001 2.24 Fe S2 B:Fes2001 2.22 Fe FE1 B:Fes2001 0.00 Fe FE2 B:Fes2001 2.71 Fe O B:Hoh7015 3.63 interactive model: Iron binding site 6 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 2e3t. 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: Cys112, B: Cys115, B: Leu146, B: Cys147, B: Arg148, B: Cys149, B: Thr150, B: Fes2001, B: Hoh7506, conact list: Atom Atom Distance (A) Fe SG B:Cys112 4.72 Fe N B:Cys115 4.29 Fe CB B:Cys115 3.38 Fe SG B:Cys115 2.36 Fe C B:Cys115 4.96 Fe CA B:Cys115 4.40 Fe O B:Leu146 4.92 Fe CB B:Cys147 3.41 Fe SG B:Cys147 2.39 Fe C B:Cys147 4.43 Fe CA B:Cys147 3.75 Fe N B:Arg148 4.21 Fe N B:Cys149 4.41 Fe CB B:Cys149 4.51 Fe SG B:Cys149 4.49 Fe N B:Thr150 4.99 Fe CG2 B:Thr150 4.78 Fe S1 B:Fes2001 2.19 Fe S2 B:Fes2001 2.18 Fe FE1 B:Fes2001 2.71 Fe FE2 B:Fes2001 0.00 Fe O B:Hoh7506 4.21 interactive model: Iron binding site 7 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 2e3t. 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: Cys43, B: Gly44, B: Glu45, B: Gly46, B: Cys48, B: Gly49, B: Ala50, B: Cys51, B: Asn71, B: Cys73, B: Fes2002, conact list: Atom Atom Distance (A) Fe SG B:Cys43 4.46 Fe N B:Gly44 4.23 Fe C B:Gly44 4.93 Fe CA B:Gly44 4.45 Fe N B:Glu45 4.77 Fe N B:Gly46 4.26 Fe CA B:Gly46 4.48 Fe SG B:Cys48 4.68 Fe N B:Gly49 4.72 Fe N B:Ala50 4.92 Fe N B:Cys51 4.26 Fe CB B:Cys51 3.44 Fe SG B:Cys51 2.38 Fe CA B:Cys51 4.46 Fe CB B:Asn71 4.21 Fe OD1 B:Asn71 4.19 Fe CG B:Asn71 4.49 Fe CA B:Asn71 4.91 Fe N B:Cys73 4.31 Fe CB B:Cys73 3.32 Fe SG B:Cys73 2.38 Fe CA B:Cys73 4.41 Fe S1 B:Fes2002 2.21 Fe S2 B:Fes2002 2.24 Fe FE1 B:Fes2002 0.00 Fe FE2 B:Fes2002 2.73 interactive model: Iron binding site 8 out of 8 in 2e3t Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 2e3t. 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: Gly42, B: Cys43, B: Gly44, B: Glu45, B: Gly46, B: Gly47, B: Cys48, B: Gly49, B: Ala50, B: Cys51, B: Cys73, B: Fes2002, conact list: Atom Atom Distance (A) Fe O B:Gly42 4.92 Fe N B:Gly42 4.29 Fe C B:Gly42 4.06 Fe CA B:Gly42 4.36 Fe N B:Cys43 3.36 Fe CB B:Cys43 3.47 Fe SG B:Cys43 2.40 Fe C B:Cys43 4.19 Fe CA B:Cys43 3.83 Fe N B:Gly44 3.72 Fe CA B:Gly44 4.70 Fe N B:Glu45 4.46 Fe N B:Gly46 4.25 Fe C B:Gly46 4.81 Fe CA B:Gly46 4.74 Fe N B:Gly47 4.40 Fe C B:Gly47 4.70 Fe N B:Cys48 3.52 Fe CB B:Cys48 3.44 Fe SG B:Cys48 2.38 Fe C B:Cys48 4.18 Fe CA B:Cys48 3.86 Fe N B:Gly49 3.76 Fe CA B:Gly49 4.73 Fe N B:Ala50 4.37 Fe CB B:Ala50 4.95 Fe SG B:Cys51 4.77 Fe SG B:Cys73 4.51 Fe S1 B:Fes2002 2.21 Fe S2 B:Fes2002 2.16 Fe FE1 B:Fes2002 2.73 Fe FE2 B:Fes2002 0.00 interactive model: