Aluminium in the structure of Crystal Structure of Gamma-Glutamylcysteine Synthetase Complexed With Aluminum Fluoride (pdb 2d33)

The binding sites of Aluminium atom in the structure of Crystal Structure of Gamma-Glutamylcysteine Synthetase Complexed With Aluminum Fluoride (pdb code 2d33). This binding sites where shown with 5.0 Angstroms radius around Aluminium atom. The 2d33 structure was solved by T.HIBI, M.NAKAYAMA, H.NII, Y.KUROKAWA, H.KATANO, J.ODA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-2.6 Space group H3 a (A) 325.226 b (A) 325.226 c (A) 105.181 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 16.2 Rfree (%) 19.1 Aluminium Binding Sites: Aluminium binding site 1 out of 4 in 2d33 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Aluminium in the PDB 2d33. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Glu27, A: Asp60, A: Glu67, A: His150, A: Mg523, A: Mg524, A: Mg525, A: Glu519, A: Cys520, A: Adp521, A: Af3522, A: Hoh560, A: Hoh700, conact list: Atom Atom Distance (A) Al OE1 A:Glu27 3.88 Al OD1 A:Asp60 4.01 Al OE1 A:Glu67 3.99 Al OE2 A:Glu67 4.21 Al CD A:Glu67 4.55 Al CE1 A:His150 4.95 Al MG A:Mg523 2.97 Al MG A:Mg524 3.75 Al MG A:Mg525 2.48 Al OE1 A:Glu519 4.68 Al OE2 A:Glu519 3.00 Al CD A:Glu519 4.18 Al N A:Cys520 3.46 Al CA A:Cys520 4.74 Al O3B A:Adp521 4.44 Al O2A A:Adp521 4.41 Al O1B A:Adp521 2.36 Al PB A:Adp521 3.67 Al O2B A:Adp521 4.06 Al O3A A:Adp521 4.83 Al F3 A:Af3522 1.76 Al F2 A:Af3522 1.65 Al AL A:Af3522 0.00 Al F1 A:Af3522 1.84 Al O A:Hoh560 3.40 Al O A:Hoh700 4.40 interactive model: Aluminium binding site 2 out of 4 in 2d33 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Aluminium in the PDB 2d33. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Glu27, B: Asp60, B: Glu67, B: His150, B: Mg1523, B: Mg1524, B: Mg1525, B: Glu1519, B: Cys1520, B: Adp1521, B: Af31522, B: Hoh1554, B: Hoh1589, B: Hoh1591, conact list: Atom Atom Distance (A) Al OE1 B:Glu27 3.30 Al OE2 B:Glu27 4.77 Al CD B:Glu27 4.42 Al OD1 B:Asp60 3.99 Al OE1 B:Glu67 4.27 Al OE2 B:Glu67 4.29 Al CD B:Glu67 4.73 Al ND1 B:His150 4.83 Al CE1 B:His150 4.71 Al MG B:Mg1523 3.09 Al MG B:Mg1524 3.32 Al MG B:Mg1525 2.59 Al OE1 B:Glu1519 4.00 Al OE2 B:Glu1519 2.95 Al CD B:Glu1519 3.83 Al N B:Cys1520 3.94 Al O3B B:Adp1521 3.65 Al PA B:Adp1521 4.99 Al O2A B:Adp1521 4.15 Al O1B B:Adp1521 2.15 Al PB B:Adp1521 3.25 Al O2B B:Adp1521 3.92 Al O3A B:Adp1521 4.54 Al F3 B:Af31522 1.77 Al F2 B:Af31522 1.65 Al AL B:Af31522 0.00 Al F1 B:Af31522 1.77 Al O B:Hoh1554 4.84 Al O B:Hoh1589 3.75 Al O B:Hoh1591 3.80 interactive model: Aluminium binding site 3 out of 4 in 2d33 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Aluminium in the PDB 2d33. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: Glu27, C: Asp60, C: Glu67, C: His150, C: Glu328, C: Mg2523, C: Mg2524, C: Mg2525, C: Glu2519, C: Cys2520, C: Adp2521, C: Af32522, C: Hoh2552, conact list: Atom Atom Distance (A) Al OE1 C:Glu27 3.39 Al OE2 C:Glu27 4.92 Al CD C:Glu27 4.53 Al OD1 C:Asp60 4.34 Al OE1 C:Glu67 4.54 Al OE2 C:Glu67 4.33 Al CD C:Glu67 4.88 Al ND1 C:His150 4.69 Al CE1 C:His150 4.58 Al OE2 C:Glu328 4.96 Al MG C:Mg2523 3.25 Al MG C:Mg2524 3.13 Al MG C:Mg2525 2.81 Al OE1 C:Glu2519 3.85 Al OE2 C:Glu2519 3.14 Al CD C:Glu2519 3.89 Al N C:Cys2520 3.78 Al CA C:Cys2520 4.97 Al O3B C:Adp2521 3.77 Al O2A C:Adp2521 4.26 Al O1B C:Adp2521 2.06 Al PB C:Adp2521 3.16 Al O2B C:Adp2521 3.68 Al O3A C:Adp2521 4.47 Al F3 C:Af32522 1.76 Al F2 C:Af32522 1.64 Al AL C:Af32522 0.00 Al F1 C:Af32522 1.78 Al O C:Hoh2552 3.85 interactive model: Aluminium binding site 4 out of 4 in 2d33 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Aluminium in the PDB 2d33. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Aluminium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Glu27, D: Glu29, D: Asp60, D: Glu67, D: His150, D: Mg3523, D: Mg3524, D: Mg3525, D: Glu3519, D: Cys3520, D: Adp3521, D: Af33522, D: Hoh3555, D: Hoh3593, conact list: Atom Atom Distance (A) Al OE1 D:Glu27 3.26 Al OE2 D:Glu27 4.93 Al CD D:Glu27 4.43 Al OE2 D:Glu29 4.97 Al OD1 D:Asp60 3.82 Al OE1 D:Glu67 4.19 Al OE2 D:Glu67 3.88 Al CD D:Glu67 4.46 Al ND1 D:His150 4.77 Al CE1 D:His150 4.67 Al MG D:Mg3523 2.89 Al MG D:Mg3524 3.38 Al MG D:Mg3525 2.53 Al OE1 D:Glu3519 4.09 Al OE2 D:Glu3519 2.93 Al CD D:Glu3519 3.87 Al N D:Cys3520 3.67 Al CA D:Cys3520 4.94 Al O3B D:Adp3521 3.86 Al O2A D:Adp3521 4.29 Al O1B D:Adp3521 2.20 Al PB D:Adp3521 3.35 Al O2B D:Adp3521 4.14 Al O3A D:Adp3521 4.58 Al F3 D:Af33522 1.80 Al F2 D:Af33522 1.66 Al AL D:Af33522 0.00 Al F1 D:Af33522 1.77 Al O D:Hoh3555 3.35 Al O D:Hoh3593 3.59 interactive model: