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 |
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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:
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