Iron in the structure of Crystal Structure of Isph:Pp Complex (pdb 3kel)
The binding sites of Iron atom in the structure of Crystal Structure of Isph:Pp Complex (pdb code 3kel). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3kel structure was solved by M.GROLL, T.GRAEWERT, I.SPAN, W.EISENREICH, A.BACHER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
Resolution (A) | 10.0-1.8 | Space group | P212121 | a (A) | 71.207 | b (A) | 80.740 | c (A) | 111.350 | alpha (°) | 90.00 | beta (°) | 90.00 | gamma (°) | 90.00 | Rfactor (%) | 24.1 | Rfree (%) | 27.8 |
|
Iron Binding Sites:Iron binding site 1 out of 6 in 3kel
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3kel. 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: Cys12, A: Cys96, A: Leu98, A: Thr167, A: Cys197, A: Ala199, A: Thr200, A: F3s997, A: Hoh321, A: Hoh354, | conact list:
Atom | Atom | Distance (A) | Fe | SG A:Cys12 | 4.87 | Fe | SG A:Cys96 | 4.99 | Fe | CD1 A:Leu98 | 4.82 | Fe | O A:Thr167 | 4.94 | Fe | CB A:Thr167 | 4.57 | Fe | OG1 A:Thr167 | 4.50 | Fe | CB A:Cys197 | 3.18 | Fe | SG A:Cys197 | 2.28 | Fe | CA A:Cys197 | 4.62 | Fe | CB A:Ala199 | 4.33 | Fe | OG1 A:Thr200 | 4.55 | Fe | S1 A:F3s997 | 2.26 | Fe | FE1 A:F3s997 | 0.00 | Fe | FE3 A:F3s997 | 2.82 | Fe | S4 A:F3s997 | 4.04 | Fe | S2 A:F3s997 | 2.27 | Fe | FE4 A:F3s997 | 2.88 | Fe | S3 A:F3s997 | 2.22 | Fe | O A:Hoh321 | 4.71 | Fe | O A:Hoh354 | 3.70 |
| interactive model:
| Iron binding site 2 out of 6 in 3kel
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3kel. 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: Cys12, A: Gly14, A: Val15, A: Cys96, A: Cys197, A: Ala199, A: Ala268, A: F3s997, A: Hoh354, A: Hoh443, | conact list:
Atom | Atom | Distance (A) | Fe | CB A:Cys12 | 3.26 | Fe | SG A:Cys12 | 2.25 | Fe | C A:Cys12 | 4.89 | Fe | CA A:Cys12 | 4.63 | Fe | N A:Gly14 | 4.30 | Fe | C A:Gly14 | 4.78 | Fe | CA A:Gly14 | 4.43 | Fe | N A:Val15 | 4.29 | Fe | CG2 A:Val15 | 4.36 | Fe | SG A:Cys96 | 4.95 | Fe | SG A:Cys197 | 4.79 | Fe | CB A:Ala199 | 4.66 | Fe | CB A:Ala268 | 4.34 | Fe | S1 A:F3s997 | 2.31 | Fe | FE1 A:F3s997 | 2.82 | Fe | FE3 A:F3s997 | 0.00 | Fe | S4 A:F3s997 | 2.28 | Fe | S2 A:F3s997 | 4.21 | Fe | FE4 A:F3s997 | 3.01 | Fe | S3 A:F3s997 | 2.31 | Fe | O A:Hoh354 | 4.12 | Fe | O A:Hoh443 | 4.38 |
| interactive model:
| Iron binding site 3 out of 6 in 3kel
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3kel. 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: Cys12, A: Gly14, A: Cys96, A: Leu98, A: Cys197, A: F3s997, A: Hoh354, A: Hoh421, | conact list:
Atom | Atom | Distance (A) | Fe | SG A:Cys12 | 4.89 | Fe | N A:Gly14 | 4.51 | Fe | CA A:Gly14 | 4.16 | Fe | CB A:Cys96 | 3.03 | Fe | SG A:Cys96 | 2.24 | Fe | CA A:Cys96 | 4.48 | Fe | N A:Leu98 | 4.93 | Fe | CB A:Leu98 | 4.23 | Fe | CD1 A:Leu98 | 4.56 | Fe | CG A:Leu98 | 4.66 | Fe | SG A:Cys197 | 4.96 | Fe | S1 A:F3s997 | 4.28 | Fe | FE1 A:F3s997 | 2.88 | Fe | FE3 A:F3s997 | 3.01 | Fe | S4 A:F3s997 | 2.29 | Fe | S2 A:F3s997 | 2.32 | Fe | FE4 A:F3s997 | 0.00 | Fe | S3 A:F3s997 | 2.21 | Fe | O A:Hoh354 | 4.33 | Fe | O A:Hoh421 | 4.08 |
| interactive model:
| Iron binding site 4 out of 6 in 3kel
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3kel. 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: Cys12, B: Cys96, B: Leu98, B: Thr167, B: Cys197, B: Ala199, B: Thr200, B: F3s997, B: Hoh328, B: Hoh356, | conact list:
Atom | Atom | Distance (A) | Fe | SG B:Cys12 | 4.84 | Fe | SG B:Cys96 | 4.99 | Fe | CD1 B:Leu98 | 4.61 | Fe | O B:Thr167 | 5.00 | Fe | CB B:Thr167 | 4.56 | Fe | OG1 B:Thr167 | 4.55 | Fe | CB B:Cys197 | 3.13 | Fe | SG B:Cys197 | 2.28 | Fe | CA B:Cys197 | 4.59 | Fe | CB B:Ala199 | 4.28 | Fe | OG1 B:Thr200 | 4.59 | Fe | S1 B:F3s997 | 2.26 | Fe | FE1 B:F3s997 | 0.00 | Fe | FE3 B:F3s997 | 2.83 | Fe | S4 B:F3s997 | 4.06 | Fe | S2 B:F3s997 | 2.27 | Fe | FE4 B:F3s997 | 2.89 | Fe | S3 B:F3s997 | 2.22 | Fe | O B:Hoh328 | 4.64 | Fe | O B:Hoh356 | 3.90 |
| interactive model:
| Iron binding site 5 out of 6 in 3kel
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 3kel. 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: Cys12, B: Gly14, B: Val15, B: Cys96, B: Cys197, B: Ala199, B: Ala268, B: F3s997, B: Hoh328, B: Hoh356, B: Hoh428, | conact list:
Atom | Atom | Distance (A) | Fe | CB B:Cys12 | 3.27 | Fe | SG B:Cys12 | 2.25 | Fe | C B:Cys12 | 4.93 | Fe | CA B:Cys12 | 4.64 | Fe | N B:Gly14 | 4.35 | Fe | C B:Gly14 | 4.88 | Fe | CA B:Gly14 | 4.48 | Fe | N B:Val15 | 4.34 | Fe | CG2 B:Val15 | 4.36 | Fe | SG B:Cys96 | 4.96 | Fe | SG B:Cys197 | 4.80 | Fe | CB B:Ala199 | 4.64 | Fe | CB B:Ala268 | 4.27 | Fe | S1 B:F3s997 | 2.31 | Fe | FE1 B:F3s997 | 2.83 | Fe | FE3 B:F3s997 | 0.00 | Fe | S4 B:F3s997 | 2.28 | Fe | S2 B:F3s997 | 4.20 | Fe | FE4 B:F3s997 | 3.01 | Fe | S3 B:F3s997 | 2.32 | Fe | O B:Hoh328 | 4.96 | Fe | O B:Hoh356 | 4.36 | Fe | O B:Hoh428 | 4.12 |
| interactive model:
| Iron binding site 6 out of 6 in 3kel
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 3kel. 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: Cys12, B: Gly14, B: Cys96, B: Leu98, B: Cys197, B: F3s997, B: Hoh356, B: Hoh437, | conact list:
Atom | Atom | Distance (A) | Fe | SG B:Cys12 | 4.86 | Fe | N B:Gly14 | 4.48 | Fe | CA B:Gly14 | 4.16 | Fe | CB B:Cys96 | 3.02 | Fe | SG B:Cys96 | 2.25 | Fe | CA B:Cys96 | 4.48 | Fe | N B:Leu98 | 4.92 | Fe | CB B:Leu98 | 4.18 | Fe | CD1 B:Leu98 | 4.46 | Fe | CG B:Leu98 | 4.51 | Fe | SG B:Cys197 | 5.00 | Fe | S1 B:F3s997 | 4.27 | Fe | FE1 B:F3s997 | 2.89 | Fe | FE3 B:F3s997 | 3.01 | Fe | S4 B:F3s997 | 2.29 | Fe | S2 B:F3s997 | 2.32 | Fe | FE4 B:F3s997 | 0.00 | Fe | S3 B:F3s997 | 2.20 | Fe | O B:Hoh356 | 4.38 | Fe | O B:Hoh437 | 3.95 |
| interactive model:
|
|
|
|
|