Iron in the structure of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases (pdb 1sqi)

The binding sites of Iron atom in the structure of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases (pdb code 1sqi). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1sqi structure was solved by C.YANG, J.W.PFLUGRATH, D.L.CAMPER, M.L.FOSTER, D.J.PERNICH, T.A.WALSH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 15.0-2.1 Space group P212121 a (A) 61.611 b (A) 107.481 c (A) 133.029 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.6 Rfree (%) 27.1 Iron Binding Sites: Iron binding site 1 out of 4 in 1sqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1sqi. 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: His183, A: Val185, A: His266, A: Ala268, A: Gln334, A: Phe336, A: Glu349, A: Phe359, A: 8691501, A: Hoh1552, conact list: Atom Atom Distance (A) Fe NE2 A:His183 2.10 Fe ND1 A:His183 4.09 Fe CD2 A:His183 3.24 Fe CE1 A:His183 2.90 Fe CG A:His183 4.29 Fe CG2 A:Val185 4.66 Fe NE2 A:His266 2.32 Fe ND1 A:His266 4.33 Fe CD2 A:His266 3.39 Fe CE1 A:His266 3.16 Fe CG A:His266 4.47 Fe CB A:Ala268 4.45 Fe NE2 A:Gln334 4.71 Fe CE2 A:Phe336 4.54 Fe CZ A:Phe336 4.91 Fe OE1 A:Glu349 1.99 Fe CB A:Glu349 4.62 Fe OE2 A:Glu349 3.44 Fe CD A:Glu349 3.05 Fe CG A:Glu349 4.37 Fe O A:Phe359 4.41 Fe CB A:Phe359 4.93 Fe CD2 A:Phe359 4.94 Fe O19 A:8691501 1.93 Fe C8 A:8691501 3.13 Fe C2 A:8691501 4.35 Fe O10 A:8691501 1.90 Fe N16 A:8691501 4.25 Fe C22 A:8691501 4.87 Fe C9 A:8691501 3.87 Fe C7 A:8691501 4.83 Fe C15 A:8691501 3.10 Fe O A:Hoh1552 2.50 interactive model: Iron binding site 2 out of 4 in 1sqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1sqi. 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: Pro174, A: Arg279, A: His280, A: Glu283, A: Hoh1653, A: Hoh1654, A: Hoh1655, A: Hoh1710, A: Hoh1712, conact list: Atom Atom Distance (A) Fe CB A:Pro174 5.00 Fe NH1 A:Arg279 4.49 Fe NE2 A:His280 2.24 Fe ND1 A:His280 4.36 Fe CD2 A:His280 3.06 Fe CE1 A:His280 3.32 Fe CG A:His280 4.28 Fe OE1 A:Glu283 4.43 Fe OE2 A:Glu283 4.27 Fe CD A:Glu283 4.78 Fe O A:Hoh1653 4.18 Fe O A:Hoh1654 2.04 Fe O A:Hoh1655 2.18 Fe O A:Hoh1710 1.87 Fe O A:Hoh1712 1.72 interactive model: Iron binding site 3 out of 4 in 1sqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1sqi. 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: His183, B: Val185, B: His266, B: Ala268, B: Phe336, B: Glu349, B: Phe359, B: 8691502, B: Hoh1531, conact list: Atom Atom Distance (A) Fe NE2 B:His183 1.95 Fe ND1 B:His183 3.93 Fe CD2 B:His183 3.06 Fe CE1 B:His183 2.78 Fe CG B:His183 4.10 Fe CG2 B:Val185 4.57 Fe NE2 B:His266 2.23 Fe ND1 B:His266 4.18 Fe CD2 B:His266 3.37 Fe CE1 B:His266 2.99 Fe CG B:His266 4.40 Fe CB B:Ala268 4.56 Fe CE2 B:Phe336 4.47 Fe CZ B:Phe336 4.88 Fe OE1 B:Glu349 2.09 Fe CB B:Glu349 4.71 Fe OE2 B:Glu349 3.46 Fe CD B:Glu349 3.11 Fe CG B:Glu349 4.45 Fe O B:Phe359 4.40 Fe CD2 B:Phe359 4.90 Fe O19 B:8691502 2.09 Fe C8 B:8691502 3.15 Fe C2 B:8691502 4.60 Fe O10 B:8691502 1.93 Fe N16 B:8691502 4.49 Fe C20 B:8691502 4.97 Fe C22 B:8691502 4.37 Fe C9 B:8691502 3.96 Fe C7 B:8691502 4.93 Fe C15 B:8691502 3.29 Fe O B:Hoh1531 2.35 interactive model: Iron binding site 4 out of 4 in 1sqi Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1sqi. 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: Pro174, B: Arg279, B: His280, B: Glu283, B: Hoh1541, B: Hoh1594, B: Hoh1648, B: Hoh1659, B: Hoh1660, B: Hoh1670, conact list: Atom Atom Distance (A) Fe CB B:Pro174 4.79 Fe CZ B:Arg279 4.85 Fe NH1 B:Arg279 3.70 Fe NE2 B:His280 2.21 Fe ND1 B:His280 4.23 Fe CD2 B:His280 3.15 Fe CE1 B:His280 3.15 Fe CG B:His280 4.27 Fe OE1 B:Glu283 4.31 Fe OE2 B:Glu283 4.15 Fe CD B:Glu283 4.67 Fe O B:Hoh1541 1.59 Fe O B:Hoh1594 4.08 Fe O B:Hoh1648 1.90 Fe O B:Hoh1659 2.25 Fe O B:Hoh1660 2.22 Fe O B:Hoh1670 4.16 interactive model: