Iron in the structure of Crystal Structure of Nadph Depleted Bovine Liver Catalase Complexed With Azide (pdb 1th2)

The binding sites of Iron atom in the structure of Crystal Structure of Nadph Depleted Bovine Liver Catalase Complexed With Azide (pdb code 1th2). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1th2 structure was solved by R.SUGADEV, D.BALASUNDARESAN, M.N.PONNUSWAMY, D.KUMARAN, S.SWAMINATHAN, K.SEKAR, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 39.1-2.8 Space group P212121 a (A) 86.270 b (A) 140.930 c (A) 230.690 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.5 Rfree (%) 28 Iron Binding Sites: Iron binding site 1 out of 4 in 1th2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1th2. 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: Val73, A: His74, A: Phe160, A: Arg353, A: Tyr357, A: Hem2000, A: Hoh2250, conact list: Atom Atom Distance (A) Fe CG2 A:Val73 4.30 Fe NE2 A:His74 4.12 Fe CD2 A:His74 4.18 Fe CZ A:Phe160 4.54 Fe CE1 A:Phe160 4.75 Fe CZ A:Arg353 4.78 Fe NE A:Arg353 4.57 Fe NH2 A:Arg353 4.18 Fe CE2 A:Tyr357 4.20 Fe CZ A:Tyr357 3.60 Fe CE1 A:Tyr357 4.55 Fe OH A:Tyr357 2.52 Fe C2D A:Hem2000 4.31 Fe NC A:Hem2000 1.99 Fe CHB A:Hem2000 3.56 Fe CHC A:Hem2000 3.43 Fe C3D A:Hem2000 4.29 Fe NA A:Hem2000 2.06 Fe CHA A:Hem2000 3.40 Fe C2A A:Hem2000 4.29 Fe C1D A:Hem2000 3.11 Fe C4A A:Hem2000 3.14 Fe C4B A:Hem2000 3.11 Fe C3A A:Hem2000 4.34 Fe C4C A:Hem2000 3.09 Fe C2B A:Hem2000 4.41 Fe C1C A:Hem2000 3.02 Fe C2C A:Hem2000 4.28 Fe ND A:Hem2000 2.04 Fe CHD A:Hem2000 3.51 Fe C1B A:Hem2000 3.19 Fe NB A:Hem2000 2.12 Fe FE A:Hem2000 0.00 Fe C3C A:Hem2000 4.31 Fe C3B A:Hem2000 4.36 Fe C4D A:Hem2000 3.02 Fe C1A A:Hem2000 3.06 Fe O A:Hoh2250 4.12 interactive model: Iron binding site 2 out of 4 in 1th2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1th2. 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: His74, B: Phe160, B: Arg353, B: Tyr357, B: Hem2001, conact list: Atom Atom Distance (A) Fe NE2 B:His74 4.91 Fe CD2 B:His74 4.89 Fe CE2 B:Phe160 4.98 Fe CZ B:Phe160 4.39 Fe CE1 B:Phe160 4.98 Fe CZ B:Arg353 4.56 Fe NE B:Arg353 4.31 Fe NH2 B:Arg353 4.13 Fe CE2 B:Tyr357 4.15 Fe CD1 B:Tyr357 4.98 Fe CZ B:Tyr357 3.14 Fe CE1 B:Tyr357 3.68 Fe OH B:Tyr357 2.09 Fe C2D B:Hem2001 4.14 Fe NC B:Hem2001 2.05 Fe CHB B:Hem2001 3.48 Fe CHC B:Hem2001 3.30 Fe C3D B:Hem2001 4.18 Fe NA B:Hem2001 2.04 Fe CHA B:Hem2001 3.37 Fe C2A B:Hem2001 4.27 Fe C1D B:Hem2001 2.92 Fe C4A B:Hem2001 3.12 Fe C4B B:Hem2001 2.91 Fe C3A B:Hem2001 4.32 Fe C4C B:Hem2001 2.99 Fe C2B B:Hem2001 4.19 Fe C1C B:Hem2001 3.14 Fe C2C B:Hem2001 4.30 Fe ND B:Hem2001 1.91 Fe CHD B:Hem2001 3.32 Fe C1B B:Hem2001 3.01 Fe NB B:Hem2001 1.91 Fe FE B:Hem2001 0.00 Fe C3C B:Hem2001 4.24 Fe C3B B:Hem2001 4.15 Fe C4D B:Hem2001 2.96 Fe C1A B:Hem2001 3.04 interactive model: Iron binding site 3 out of 4 in 1th2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1th2. 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: Val73, C: His74, C: Phe160, C: Arg353, C: Tyr357, C: Hem2002, conact list: Atom Atom Distance (A) Fe CG2 C:Val73 4.86 Fe NE2 C:His74 4.95 Fe CZ C:Phe160 4.62 Fe CZ C:Arg353 4.52 Fe NE C:Arg353 4.15 Fe NH2 C:Arg353 3.94 Fe CE2 C:Tyr357 3.81 Fe CZ C:Tyr357 3.05 Fe CE1 C:Tyr357 3.91 Fe OH C:Tyr357 1.92 Fe C2D C:Hem2002 4.32 Fe NC C:Hem2002 2.03 Fe CHB C:Hem2002 3.37 Fe CHC C:Hem2002 3.42 Fe C3D C:Hem2002 4.32 Fe NA C:Hem2002 1.93 Fe CHA C:Hem2002 3.40 Fe C2A C:Hem2002 4.21 Fe C1D C:Hem2002 3.10 Fe C4A C:Hem2002 2.98 Fe C4B C:Hem2002 3.00 Fe C3A C:Hem2002 4.21 Fe C4C C:Hem2002 3.09 Fe C2B C:Hem2002 4.21 Fe C1C C:Hem2002 3.07 Fe C2C C:Hem2002 4.30 Fe ND C:Hem2002 2.04 Fe CHD C:Hem2002 3.49 Fe C1B C:Hem2002 2.98 Fe NB C:Hem2002 1.92 Fe FE C:Hem2002 0.00 Fe C3C C:Hem2002 4.31 Fe C3B C:Hem2002 4.21 Fe C4D C:Hem2002 3.05 Fe C1A C:Hem2002 3.00 interactive model: Iron binding site 4 out of 4 in 1th2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1th2. 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: D: Val73, D: His74, D: Phe160, D: Arg353, D: Tyr357, D: Azi3000, D: Hem2003, conact list: Atom Atom Distance (A) Fe CG2 D:Val73 4.55 Fe NE2 D:His74 4.65 Fe CD2 D:His74 4.69 Fe CE2 D:Phe160 4.94 Fe CZ D:Phe160 4.29 Fe CE1 D:Phe160 4.81 Fe CZ D:Arg353 4.73 Fe NE D:Arg353 4.52 Fe NH2 D:Arg353 4.33 Fe CE2 D:Tyr357 4.00 Fe CZ D:Tyr357 3.22 Fe CE1 D:Tyr357 4.09 Fe OH D:Tyr357 2.02 Fe N1 D:Azi3000 1.94 Fe N3 D:Azi3000 4.02 Fe N2 D:Azi3000 2.82 Fe C2D D:Hem2003 4.18 Fe NC D:Hem2003 1.92 Fe CHB D:Hem2003 3.54 Fe CHC D:Hem2003 3.51 Fe C3D D:Hem2003 4.22 Fe NA D:Hem2003 2.05 Fe CHA D:Hem2003 3.40 Fe C2A D:Hem2003 4.31 Fe C1D D:Hem2003 2.94 Fe C4A D:Hem2003 3.14 Fe C4B D:Hem2003 3.06 Fe C3A D:Hem2003 4.35 Fe C4C D:Hem2003 2.95 Fe C2B D:Hem2003 4.35 Fe C1C D:Hem2003 3.02 Fe C2C D:Hem2003 4.23 Fe ND D:Hem2003 1.91 Fe CHD D:Hem2003 3.32 Fe C1B D:Hem2003 3.14 Fe NB D:Hem2003 2.04 Fe FE D:Hem2003 0.00 Fe C3C D:Hem2003 4.21 Fe C3B D:Hem2003 4.32 Fe C4D D:Hem2003 2.98 Fe C1A D:Hem2003 3.06 interactive model: