Iron in the structure of Crystal Structure of Xanthine Dehydrogenase Inhibited By Alloxanthine From Rhodobacter Capsulatus (pdb 1jrp)

The binding sites of Iron atom in the structure of Crystal Structure of Xanthine Dehydrogenase Inhibited By Alloxanthine From Rhodobacter Capsulatus (pdb code 1jrp). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1jrp structure was solved by J.J.TRUGLIO, K.THEIS, S.LEIMKUHLER, R.RAPPA, K.V.RAJAGOPALAN, C.KISKER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-3.0 Space group P1 a (A) 92.617 b (A) 140.728 c (A) 157.665 alpha (°) 109.59 beta (°) 105.84 gamma (°) 101.25 Rfactor (%) 19.3 Rfree (%) 24.3 Iron Binding Sites: Iron binding site 1 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1jrp. 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: Gln102, A: Cys103, A: Gly104, A: Phe105, A: Cys106, A: Cys134, A: Arg135, A: Cys136, A: Fes3001, conact list: Atom Atom Distance (A) Fe CB A:Gln102 4.96 Fe C A:Gln102 4.77 Fe N A:Cys103 3.56 Fe CB A:Cys103 3.09 Fe SG A:Cys103 2.13 Fe C A:Cys103 4.36 Fe CA A:Cys103 3.82 Fe N A:Gly104 4.15 Fe N A:Phe105 4.67 Fe N A:Cys106 4.79 Fe CB A:Cys106 4.94 Fe SG A:Cys106 4.61 Fe SG A:Cys134 4.01 Fe N A:Arg135 4.75 Fe N A:Cys136 4.03 Fe CB A:Cys136 3.03 Fe SG A:Cys136 2.10 Fe CA A:Cys136 4.16 Fe S1 A:Fes3001 2.08 Fe S2 A:Fes3001 2.15 Fe FE1 A:Fes3001 0.00 Fe FE2 A:Fes3001 2.62 interactive model: Iron binding site 2 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1jrp. 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: Cys103, A: Cys106, A: Cys134, A: Arg135, A: Cys136, A: Thr137, A: Fes3001, conact list: Atom Atom Distance (A) Fe SG A:Cys103 4.29 Fe N A:Cys106 3.98 Fe CB A:Cys106 3.08 Fe SG A:Cys106 2.22 Fe C A:Cys106 4.74 Fe CA A:Cys106 4.13 Fe CB A:Cys134 3.15 Fe SG A:Cys134 2.14 Fe C A:Cys134 4.46 Fe CA A:Cys134 3.82 Fe N A:Arg135 4.38 Fe N A:Cys136 4.44 Fe CB A:Cys136 4.08 Fe SG A:Cys136 4.25 Fe CA A:Cys136 4.90 Fe CG2 A:Thr137 4.70 Fe S1 A:Fes3001 2.16 Fe S2 A:Fes3001 2.09 Fe FE1 A:Fes3001 2.62 Fe FE2 A:Fes3001 0.00 interactive model: Iron binding site 3 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1jrp. 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: Cys39, A: Asn40, A: Glu41, A: Gly42, A: Cys44, A: Gly45, A: Ala46, A: Cys47, A: Asn61, A: Cys63, A: Fes3002, conact list: Atom Atom Distance (A) Fe N A:Cys39 4.88 Fe SG A:Cys39 4.20 Fe N A:Asn40 4.06 Fe C A:Asn40 4.86 Fe CA A:Asn40 4.31 Fe N A:Glu41 4.67 Fe N A:Gly42 4.46 Fe CA A:Gly42 4.79 Fe SG A:Cys44 4.50 Fe N A:Gly45 4.75 Fe N A:Ala46 4.99 Fe N A:Cys47 4.34 Fe CB A:Cys47 3.47 Fe SG A:Cys47 2.30 Fe CA A:Cys47 4.52 Fe CB A:Asn61 4.33 Fe N A:Cys63 4.15 Fe CB A:Cys63 3.03 Fe SG A:Cys63 1.99 Fe CA A:Cys63 4.17 Fe S1 A:Fes3002 2.24 Fe S2 A:Fes3002 2.18 Fe FE1 A:Fes3002 0.00 Fe FE2 A:Fes3002 2.84 interactive model: Iron binding site 4 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1jrp. 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: Gly38, A: Cys39, A: Asn40, A: Glu41, A: Gly42, A: Asp43, A: Cys44, A: Gly45, A: Ala46, A: Cys47, A: Cys63, A: Fes3002, conact list: Atom Atom Distance (A) Fe O A:Gly38 4.59 Fe N A:Gly38 4.22 Fe C A:Gly38 3.76 Fe CA A:Gly38 4.19 Fe N A:Cys39 3.05 Fe CB A:Cys39 3.40 Fe SG A:Cys39 2.20 Fe C A:Cys39 4.13 Fe CA A:Cys39 3.70 Fe N A:Asn40 3.58 Fe CA A:Asn40 4.67 Fe N A:Glu41 4.62 Fe N A:Gly42 4.72 Fe C A:Gly42 4.88 Fe N A:Asp43 4.68 Fe C A:Asp43 4.55 Fe N A:Cys44 3.30 Fe CB A:Cys44 3.24 Fe SG A:Cys44 1.98 Fe C A:Cys44 4.09 Fe CA A:Cys44 3.59 Fe N A:Gly45 3.77 Fe CA A:Gly45 4.91 Fe N A:Ala46 4.34 Fe CB A:Ala46 4.90 Fe SG A:Cys47 4.73 Fe SG A:Cys63 4.36 Fe S1 A:Fes3002 2.19 Fe S2 A:Fes3002 2.17 Fe FE1 A:Fes3002 2.84 Fe FE2 A:Fes3002 0.00 interactive model: Iron binding site 5 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 1jrp. 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: C: Gln102, C: Cys103, C: Gly104, C: Phe105, C: Cys106, C: Cys134, C: Arg135, C: Cys136, C: Fes3001, conact list: Atom Atom Distance (A) Fe N C:Gln102 4.85 Fe C C:Gln102 4.56 Fe N C:Cys103 3.37 Fe CB C:Cys103 3.10 Fe SG C:Cys103 2.05 Fe C C:Cys103 4.14 Fe CA C:Cys103 3.64 Fe N C:Gly104 3.93 Fe N C:Phe105 4.43 Fe N C:Cys106 4.82 Fe CB C:Cys106 4.83 Fe SG C:Cys106 4.29 Fe SG C:Cys134 4.16 Fe N C:Arg135 4.72 Fe N C:Cys136 4.20 Fe CB C:Cys136 3.36 Fe SG C:Cys136 2.00 Fe CA C:Cys136 4.41 Fe S1 C:Fes3001 2.09 Fe S2 C:Fes3001 2.14 Fe FE1 C:Fes3001 0.00 Fe FE2 C:Fes3001 2.57 interactive model: Iron binding site 6 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 1jrp. 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: C: Cys103, C: Cys106, C: Cys134, C: Arg135, C: Cys136, C: Thr137, C: Fes3001, conact list: Atom Atom Distance (A) Fe SG C:Cys103 4.36 Fe N C:Cys106 4.42 Fe CB C:Cys106 3.31 Fe SG C:Cys106 2.21 Fe C C:Cys106 4.87 Fe CA C:Cys106 4.46 Fe CB C:Cys134 2.86 Fe SG C:Cys134 2.12 Fe C C:Cys134 4.21 Fe CA C:Cys134 3.67 Fe N C:Arg135 4.01 Fe N C:Cys136 4.25 Fe CB C:Cys136 4.28 Fe SG C:Cys136 3.89 Fe CA C:Cys136 4.84 Fe CG2 C:Thr137 4.72 Fe S1 C:Fes3001 2.15 Fe S2 C:Fes3001 2.12 Fe FE1 C:Fes3001 2.57 Fe FE2 C:Fes3001 0.00 interactive model: Iron binding site 7 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 1jrp. 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: C: Cys39, C: Asn40, C: Glu41, C: Gly42, C: Cys44, C: Gly45, C: Cys47, C: Asn61, C: Cys63, C: Fes3002, conact list: Atom Atom Distance (A) Fe SG C:Cys39 4.15 Fe N C:Asn40 4.22 Fe C C:Asn40 4.81 Fe CA C:Asn40 4.42 Fe N C:Glu41 4.53 Fe N C:Gly42 4.19 Fe C C:Gly42 4.88 Fe CA C:Gly42 4.45 Fe SG C:Cys44 4.55 Fe N C:Gly45 4.77 Fe N C:Cys47 4.40 Fe CB C:Cys47 3.58 Fe SG C:Cys47 2.12 Fe CA C:Cys47 4.58 Fe CB C:Asn61 4.34 Fe OD1 C:Asn61 4.95 Fe N C:Cys63 4.28 Fe CB C:Cys63 3.15 Fe SG C:Cys63 2.20 Fe CA C:Cys63 4.28 Fe S1 C:Fes3002 2.18 Fe S2 C:Fes3002 2.22 Fe FE1 C:Fes3002 0.00 Fe FE2 C:Fes3002 2.83 interactive model: Iron binding site 8 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 1jrp. 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: C: Gly38, C: Cys39, C: Asn40, C: Glu41, C: Gly42, C: Asp43, C: Cys44, C: Gly45, C: Ala46, C: Cys47, C: Cys63, C: Fes3002, conact list: Atom Atom Distance (A) Fe O C:Gly38 4.57 Fe N C:Gly38 4.07 Fe C C:Gly38 3.79 Fe CA C:Gly38 4.19 Fe N C:Cys39 3.11 Fe CB C:Cys39 3.42 Fe SG C:Cys39 2.03 Fe C C:Cys39 4.12 Fe CA C:Cys39 3.71 Fe N C:Asn40 3.64 Fe CA C:Asn40 4.70 Fe N C:Glu41 4.49 Fe N C:Gly42 4.53 Fe C C:Gly42 4.75 Fe CA C:Gly42 4.97 Fe N C:Asp43 4.58 Fe C C:Asp43 4.54 Fe N C:Cys44 3.31 Fe CB C:Cys44 3.28 Fe SG C:Cys44 2.04 Fe C C:Cys44 4.18 Fe CA C:Cys44 3.64 Fe N C:Gly45 3.90 Fe N C:Ala46 4.41 Fe CB C:Ala46 4.77 Fe SG C:Cys47 4.60 Fe SG C:Cys63 4.61 Fe S1 C:Fes3002 2.18 Fe S2 C:Fes3002 2.15 Fe FE1 C:Fes3002 2.83 Fe FE2 C:Fes3002 0.00 interactive model: Iron binding site 9 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Iron in the PDB 1jrp. 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: E: Gln102, E: Cys103, E: Gly104, E: Phe105, E: Cys106, E: Cys134, E: Arg135, E: Cys136, F: Gly225, E: Fes3001, conact list: Atom Atom Distance (A) Fe N E:Gln102 4.92 Fe C E:Gln102 4.61 Fe N E:Cys103 3.38 Fe CB E:Cys103 3.08 Fe SG E:Cys103 2.07 Fe C E:Cys103 4.32 Fe CA E:Cys103 3.69 Fe N E:Gly104 4.10 Fe N E:Phe105 4.68 Fe N E:Cys106 4.74 Fe SG E:Cys106 4.28 Fe SG E:Cys134 4.05 Fe N E:Arg135 4.63 Fe N E:Cys136 4.07 Fe CB E:Cys136 3.35 Fe SG E:Cys136 1.95 Fe CA E:Cys136 4.35 Fe O F:Gly225 4.89 Fe S1 E:Fes3001 2.11 Fe S2 E:Fes3001 2.17 Fe FE1 E:Fes3001 0.00 Fe FE2 E:Fes3001 2.45 interactive model: Iron binding site 10 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Iron in the PDB 1jrp. 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: E: Cys103, E: Cys106, E: Cys134, E: Arg135, E: Cys136, E: Thr137, E: Fes3001, conact list: Atom Atom Distance (A) Fe N E:Cys103 4.93 Fe SG E:Cys103 4.18 Fe N E:Cys106 4.18 Fe CB E:Cys106 3.39 Fe SG E:Cys106 2.10 Fe C E:Cys106 4.94 Fe CA E:Cys106 4.34 Fe CB E:Cys134 3.13 Fe SG E:Cys134 2.18 Fe C E:Cys134 4.35 Fe CA E:Cys134 3.81 Fe N E:Arg135 4.15 Fe N E:Cys136 4.35 Fe CB E:Cys136 4.27 Fe SG E:Cys136 3.79 Fe CA E:Cys136 4.87 Fe CG2 E:Thr137 4.64 Fe S1 E:Fes3001 2.17 Fe S2 E:Fes3001 2.02 Fe FE1 E:Fes3001 2.45 Fe FE2 E:Fes3001 0.00 interactive model: Iron binding site 11 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Iron in the PDB 1jrp. 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: E: Cys39, E: Asn40, E: Glu41, E: Gly42, E: Cys44, E: Gly45, E: Ala46, E: Cys47, E: Asn61, E: Cys63, E: Fes3002, conact list: Atom Atom Distance (A) Fe N E:Cys39 4.99 Fe SG E:Cys39 4.02 Fe N E:Asn40 4.27 Fe C E:Asn40 4.96 Fe CA E:Asn40 4.53 Fe N E:Glu41 4.63 Fe N E:Gly42 4.17 Fe C E:Gly42 4.74 Fe CA E:Gly42 4.34 Fe N E:Cys44 4.96 Fe SG E:Cys44 4.12 Fe N E:Gly45 4.62 Fe N E:Ala46 4.88 Fe N E:Cys47 4.38 Fe CB E:Cys47 3.60 Fe SG E:Cys47 2.17 Fe CA E:Cys47 4.59 Fe CB E:Asn61 4.32 Fe OD1 E:Asn61 4.84 Fe N E:Cys63 4.31 Fe CB E:Cys63 3.12 Fe SG E:Cys63 2.21 Fe CA E:Cys63 4.29 Fe S1 E:Fes3002 2.19 Fe S2 E:Fes3002 2.19 Fe FE1 E:Fes3002 0.00 Fe FE2 E:Fes3002 2.81 interactive model: Iron binding site 12 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Iron in the PDB 1jrp. 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: E: Gly38, E: Cys39, E: Asn40, E: Glu41, E: Gly42, E: Asp43, E: Cys44, E: Gly45, E: Ala46, E: Cys47, E: Cys63, E: Fes3002, conact list: Atom Atom Distance (A) Fe O E:Gly38 4.57 Fe N E:Gly38 4.03 Fe C E:Gly38 3.70 Fe CA E:Gly38 4.00 Fe N E:Cys39 2.99 Fe CB E:Cys39 3.29 Fe SG E:Cys39 2.16 Fe C E:Cys39 4.09 Fe CA E:Cys39 3.62 Fe N E:Asn40 3.66 Fe CA E:Asn40 4.75 Fe N E:Glu41 4.57 Fe N E:Gly42 4.53 Fe C E:Gly42 4.69 Fe CA E:Gly42 4.92 Fe N E:Asp43 4.38 Fe C E:Asp43 4.45 Fe CA E:Asp43 4.99 Fe N E:Cys44 3.19 Fe CB E:Cys44 2.96 Fe SG E:Cys44 1.72 Fe C E:Cys44 4.12 Fe CA E:Cys44 3.46 Fe N E:Gly45 3.96 Fe N E:Ala46 4.39 Fe CB E:Ala46 4.87 Fe SG E:Cys47 4.63 Fe SG E:Cys63 4.57 Fe S1 E:Fes3002 2.19 Fe S2 E:Fes3002 2.17 Fe FE1 E:Fes3002 2.81 Fe FE2 E:Fes3002 0.00 interactive model: Iron binding site 13 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 13 of Iron in the PDB 1jrp. 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: G: Gln102, G: Cys103, G: Gly104, G: Phe105, G: Cys106, G: Cys134, G: Arg135, G: Cys136, G: Fes3001, conact list: Atom Atom Distance (A) Fe N G:Gln102 4.97 Fe C G:Gln102 4.63 Fe N G:Cys103 3.46 Fe CB G:Cys103 3.17 Fe SG G:Cys103 2.13 Fe C G:Cys103 4.25 Fe CA G:Cys103 3.77 Fe N G:Gly104 3.90 Fe N G:Phe105 4.68 Fe N G:Cys106 4.68 Fe CB G:Cys106 4.86 Fe SG G:Cys106 4.23 Fe SG G:Cys134 3.78 Fe N G:Arg135 4.85 Fe N G:Cys136 4.11 Fe CB G:Cys136 2.87 Fe SG G:Cys136 1.94 Fe CA G:Cys136 4.14 Fe S1 G:Fes3001 2.09 Fe S2 G:Fes3001 2.14 Fe FE1 G:Fes3001 0.00 Fe FE2 G:Fes3001 2.65 interactive model: Iron binding site 14 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 14 of Iron in the PDB 1jrp. 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: G: Cys103, G: Cys106, G: Thr107, G: Leu133, G: Cys134, G: Arg135, G: Cys136, G: Thr137, G: Fes3001, conact list: Atom Atom Distance (A) Fe SG G:Cys103 4.46 Fe N G:Cys106 4.06 Fe CB G:Cys106 3.04 Fe SG G:Cys106 1.85 Fe C G:Cys106 4.66 Fe CA G:Cys106 4.13 Fe OG1 G:Thr107 4.90 Fe O G:Leu133 4.92 Fe N G:Cys134 4.87 Fe CB G:Cys134 2.83 Fe SG G:Cys134 2.00 Fe C G:Cys134 4.36 Fe CA G:Cys134 3.57 Fe N G:Arg135 4.29 Fe N G:Cys136 4.46 Fe CB G:Cys136 3.92 Fe SG G:Cys136 4.15 Fe CA G:Cys136 4.88 Fe CG2 G:Thr137 4.43 Fe S1 G:Fes3001 2.17 Fe S2 G:Fes3001 2.12 Fe FE1 G:Fes3001 2.65 Fe FE2 G:Fes3001 0.00 interactive model: Iron binding site 15 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 15 of Iron in the PDB 1jrp. 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: G: Cys39, G: Asn40, G: Glu41, G: Gly42, G: Cys44, G: Gly45, G: Ala46, G: Cys47, G: Asn61, G: Cys63, G: Fes3002, conact list: Atom Atom Distance (A) Fe SG G:Cys39 4.05 Fe N G:Asn40 4.33 Fe CA G:Asn40 4.65 Fe N G:Glu41 4.81 Fe N G:Gly42 4.27 Fe C G:Gly42 4.89 Fe CA G:Gly42 4.49 Fe N G:Cys44 4.94 Fe SG G:Cys44 4.47 Fe N G:Gly45 4.63 Fe N G:Ala46 4.98 Fe N G:Cys47 4.16 Fe CB G:Cys47 3.60 Fe SG G:Cys47 2.20 Fe CA G:Cys47 4.50 Fe CB G:Asn61 4.25 Fe OD1 G:Asn61 4.88 Fe N G:Cys63 4.32 Fe CB G:Cys63 3.28 Fe SG G:Cys63 2.14 Fe CA G:Cys63 4.37 Fe S1 G:Fes3002 2.20 Fe S2 G:Fes3002 2.16 Fe FE1 G:Fes3002 0.00 Fe FE2 G:Fes3002 2.63 interactive model: Iron binding site 16 out of 16 in 1jrp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 16 of Iron in the PDB 1jrp. 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: G: Gly38, G: Cys39, G: Asn40, G: Glu41, G: Gly42, G: Asp43, G: Cys44, G: Gly45, G: Ala46, G: Cys47, G: Cys63, G: Fes3002, conact list: Atom Atom Distance (A) Fe O G:Gly38 4.63 Fe N G:Gly38 3.92 Fe C G:Gly38 3.75 Fe CA G:Gly38 4.09 Fe N G:Cys39 3.07 Fe CB G:Cys39 3.63 Fe SG G:Cys39 2.36 Fe C G:Cys39 4.26 Fe CA G:Cys39 3.83 Fe N G:Asn40 3.69 Fe CA G:Asn40 4.77 Fe N G:Glu41 4.73 Fe N G:Gly42 4.86 Fe N G:Asp43 4.89 Fe C G:Asp43 4.79 Fe N G:Cys44 3.53 Fe CB G:Cys44 3.64 Fe SG G:Cys44 2.12 Fe C G:Cys44 4.35 Fe CA G:Cys44 3.91 Fe N G:Gly45 3.99 Fe N G:Ala46 4.32 Fe CB G:Ala46 4.59 Fe CA G:Ala46 4.91 Fe N G:Cys47 4.81 Fe SG G:Cys47 4.48 Fe SG G:Cys63 4.31 Fe S1 G:Fes3002 2.15 Fe S2 G:Fes3002 2.16 Fe FE1 G:Fes3002 2.63 Fe FE2 G:Fes3002 0.00 interactive model: