Iron in the structure of Structure of Celecoxib Bound At the Cox-2 Active Site (pdb 3ln1)

The binding sites of Iron atom in the structure of Structure of Celecoxib Bound At the Cox-2 Active Site (pdb code 3ln1). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3ln1 structure was solved by J.R.KIEFER, R.G.KURUMBAIL, W.C.STALLINGS, J.L.PAWLITZ, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 26.8-2.4 Space group P21212 a (A) 180.942 b (A) 135.377 c (A) 124.079 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 23.2 Rfree (%) 26.4 Iron Binding Sites: Iron binding site 1 out of 4 in 3ln1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3ln1. 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: Gln189, A: His193, A: His374, A: Val433, A: Hem605, conact list: Atom Atom Distance (A) Fe NE2 A:Gln189 4.31 Fe NE2 A:His193 4.44 Fe CE1 A:His193 4.66 Fe NE2 A:His374 2.05 Fe ND1 A:His374 4.08 Fe CD2 A:His374 2.98 Fe CE1 A:His374 3.02 Fe CG A:His374 4.10 Fe CG1 A:Val433 4.96 Fe C2D A:Hem605 4.16 Fe NC A:Hem605 2.07 Fe CHB A:Hem605 3.49 Fe CHC A:Hem605 3.54 Fe C3D A:Hem605 4.18 Fe NA A:Hem605 2.02 Fe CHA A:Hem605 3.35 Fe C2A A:Hem605 4.24 Fe C1D A:Hem605 2.95 Fe C4A A:Hem605 3.08 Fe C4B A:Hem605 3.18 Fe C3A A:Hem605 4.27 Fe C4C A:Hem605 3.04 Fe C2B A:Hem605 4.39 Fe C1C A:Hem605 3.13 Fe C2C A:Hem605 4.32 Fe ND A:Hem605 1.96 Fe CHD A:Hem605 3.33 Fe C1B A:Hem605 3.16 Fe NB A:Hem605 2.15 Fe FE A:Hem605 0.00 Fe C3C A:Hem605 4.28 Fe C3B A:Hem605 4.39 Fe C4D A:Hem605 2.96 Fe C1A A:Hem605 3.00 interactive model: Iron binding site 2 out of 4 in 3ln1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3ln1. 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: Gln189, B: His193, B: His374, B: Hem605, conact list: Atom Atom Distance (A) Fe NE2 B:Gln189 4.35 Fe NE2 B:His193 4.33 Fe CE1 B:His193 4.57 Fe NE2 B:His374 2.15 Fe ND1 B:His374 4.18 Fe CD2 B:His374 3.11 Fe CE1 B:His374 3.09 Fe CG B:His374 4.22 Fe C2D B:Hem605 4.26 Fe NC B:Hem605 2.06 Fe CHB B:Hem605 3.54 Fe CHC B:Hem605 3.44 Fe C3D B:Hem605 4.18 Fe NA B:Hem605 2.01 Fe CHA B:Hem605 3.23 Fe C2A B:Hem605 4.19 Fe C1D B:Hem605 3.06 Fe C4A B:Hem605 3.11 Fe C4B B:Hem605 3.12 Fe C3A B:Hem605 4.26 Fe C4C B:Hem605 3.05 Fe C2B B:Hem605 4.37 Fe C1C B:Hem605 3.08 Fe C2C B:Hem605 4.28 Fe ND B:Hem605 1.99 Fe CHD B:Hem605 3.42 Fe C1B B:Hem605 3.18 Fe NB B:Hem605 2.15 Fe FE B:Hem605 0.00 Fe C3C B:Hem605 4.26 Fe C3B B:Hem605 4.34 Fe C4D B:Hem605 2.92 Fe C1A B:Hem605 2.91 interactive model: Iron binding site 3 out of 4 in 3ln1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3ln1. 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: Gln189, C: His193, C: His374, C: Val433, C: Hem605, conact list: Atom Atom Distance (A) Fe NE2 C:Gln189 4.45 Fe NE2 C:His193 4.50 Fe CE1 C:His193 4.72 Fe NE2 C:His374 1.99 Fe ND1 C:His374 4.06 Fe CD2 C:His374 2.91 Fe CE1 C:His374 2.99 Fe CG C:His374 4.05 Fe CG1 C:Val433 4.91 Fe C2D C:Hem605 4.16 Fe NC C:Hem605 2.06 Fe CHB C:Hem605 3.48 Fe CHC C:Hem605 3.56 Fe C3D C:Hem605 4.17 Fe NA C:Hem605 1.99 Fe CHA C:Hem605 3.32 Fe C2A C:Hem605 4.20 Fe C1D C:Hem605 2.94 Fe C4A C:Hem605 3.06 Fe C4B C:Hem605 3.18 Fe C3A C:Hem605 4.25 Fe C4C C:Hem605 3.00 Fe C2B C:Hem605 4.39 Fe C1C C:Hem605 3.15 Fe C2C C:Hem605 4.32 Fe ND C:Hem605 1.93 Fe CHD C:Hem605 3.31 Fe C1B C:Hem605 3.15 Fe NB C:Hem605 2.14 Fe FE C:Hem605 0.00 Fe C3C C:Hem605 4.25 Fe C3B C:Hem605 4.39 Fe C4D C:Hem605 2.94 Fe C1A C:Hem605 2.97 interactive model: Iron binding site 4 out of 4 in 3ln1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3ln1. 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: Gln189, D: His193, D: His374, D: Val433, D: Hem605, conact list: Atom Atom Distance (A) Fe NE2 D:Gln189 4.33 Fe NE2 D:His193 4.27 Fe CE1 D:His193 4.54 Fe NE2 D:His374 2.23 Fe ND1 D:His374 4.24 Fe CD2 D:His374 3.22 Fe CE1 D:His374 3.13 Fe CG D:His374 4.32 Fe CG1 D:Val433 4.96 Fe C2D D:Hem605 4.16 Fe NC D:Hem605 2.04 Fe CHB D:Hem605 3.49 Fe CHC D:Hem605 3.54 Fe C3D D:Hem605 4.16 Fe NA D:Hem605 2.07 Fe CHA D:Hem605 3.37 Fe C2A D:Hem605 4.30 Fe C1D D:Hem605 2.94 Fe C4A D:Hem605 3.12 Fe C4B D:Hem605 3.18 Fe C3A D:Hem605 4.33 Fe C4C D:Hem605 3.00 Fe C2B D:Hem605 4.35 Fe C1C D:Hem605 3.13 Fe C2C D:Hem605 4.31 Fe ND D:Hem605 1.96 Fe CHD D:Hem605 3.31 Fe C1B D:Hem605 3.13 Fe NB D:Hem605 2.14 Fe FE D:Hem605 0.00 Fe C3C D:Hem605 4.25 Fe C3B D:Hem605 4.37 Fe C4D D:Hem605 2.95 Fe C1A D:Hem605 3.05 interactive model: