Iron in the structure of Crystal Structure of A Catalytically Promiscuous Phosphonate Monoester Hydrolase From Burkholderia Caryophylli (pdb 2w8s)

The binding sites of Iron atom in the structure of Crystal Structure of A Catalytically Promiscuous Phosphonate Monoester Hydrolase From Burkholderia Caryophylli (pdb code 2w8s). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2w8s structure was solved by S.JONAS, B.VAN LOO, M.HYVONEN, F.HOLLFELDER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 48.6-2.4 Space group P212121 a (A) 57.700 b (A) 200.100 c (A) 211.700 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.2 Rfree (%) 23.9 Iron Binding Sites: Iron binding site 1 out of 4 in 2w8s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2w8s. 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: Asp12, A: Gln13, A: Cys57, A: Arg61, A: Tyr105, A: His218, A: Asp324, A: His325, A: Lys337, A: Zn1515, conact list: Atom Atom Distance (A) Fe CB A:Asp12 3.96 Fe OD2 A:Asp12 2.30 Fe C A:Asp12 4.97 Fe OD1 A:Asp12 2.18 Fe CG A:Asp12 2.50 Fe CA A:Asp12 4.52 Fe N A:Gln13 4.67 Fe OE1 A:Gln13 4.51 Fe N A:Cys57 4.20 Fe N A:Cys57 4.28 Fe OG2 A:Cys57 2.57 Fe CB A:Cys57 3.19 Fe CB A:Cys57 3.05 Fe SG A:Cys57 2.74 Fe OG1 A:Cys57 3.00 Fe C A:Cys57 4.99 Fe C A:Cys57 4.95 Fe CA A:Cys57 3.63 Fe CA A:Cys57 3.62 Fe CZ A:Arg61 4.90 Fe NE A:Arg61 4.46 Fe NH2 A:Arg61 4.31 Fe OH A:Tyr105 4.72 Fe NE2 A:His218 4.94 Fe CD2 A:His218 4.32 Fe CB A:Asp324 4.36 Fe OD2 A:Asp324 2.07 Fe OD1 A:Asp324 3.18 Fe CG A:Asp324 2.96 Fe NE2 A:His325 2.15 Fe ND1 A:His325 4.07 Fe CD2 A:His325 3.03 Fe CE1 A:His325 3.04 Fe CG A:His325 4.10 Fe CE A:Lys337 4.98 Fe NZ A:Lys337 4.88 Fe ZN A:Zn1515 0.04 interactive model: Iron binding site 2 out of 4 in 2w8s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2w8s. 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: Asp12, B: Gln13, B: Cys57, B: Arg61, B: Tyr105, B: His218, B: Asp324, B: His325, B: Lys337, B: Zn1515, conact list: Atom Atom Distance (A) Fe CB B:Asp12 4.04 Fe OD2 B:Asp12 2.44 Fe OD1 B:Asp12 2.23 Fe CG B:Asp12 2.60 Fe CA B:Asp12 4.59 Fe N B:Gln13 4.81 Fe OE1 B:Gln13 4.60 Fe N B:Cys57 4.38 Fe N B:Cys57 4.29 Fe OG2 B:Cys57 2.27 Fe CB B:Cys57 3.21 Fe CB B:Cys57 3.26 Fe SG B:Cys57 2.33 Fe OG1 B:Cys57 3.36 Fe C B:Cys57 4.93 Fe CA B:Cys57 3.66 Fe CA B:Cys57 3.73 Fe CZ B:Arg61 4.56 Fe NE B:Arg61 4.32 Fe NH2 B:Arg61 3.80 Fe OH B:Tyr105 4.92 Fe CD2 B:His218 4.50 Fe CB B:Asp324 4.36 Fe OD2 B:Asp324 2.04 Fe OD1 B:Asp324 3.24 Fe CG B:Asp324 2.99 Fe NE2 B:His325 2.15 Fe ND1 B:His325 4.19 Fe CD2 B:His325 2.89 Fe CE1 B:His325 3.22 Fe CG B:His325 4.06 Fe CE B:Lys337 4.60 Fe NZ B:Lys337 4.61 Fe ZN B:Zn1515 0.02 interactive model: Iron binding site 3 out of 4 in 2w8s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2w8s. 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: Asp12, C: Gln13, C: Cys57, C: Arg61, C: His218, C: Asp324, C: His325, C: Lys337, C: Zn1515, conact list: Atom Atom Distance (A) Fe CB C:Asp12 4.09 Fe OD2 C:Asp12 2.50 Fe C C:Asp12 4.96 Fe OD1 C:Asp12 2.27 Fe CG C:Asp12 2.67 Fe CA C:Asp12 4.62 Fe N C:Gln13 4.69 Fe OE1 C:Gln13 4.51 Fe N C:Cys57 3.89 Fe N C:Cys57 4.03 Fe OG2 C:Cys57 3.44 Fe CB C:Cys57 3.21 Fe CB C:Cys57 3.26 Fe SG C:Cys57 2.42 Fe OG1 C:Cys57 2.39 Fe C C:Cys57 4.80 Fe C C:Cys57 4.97 Fe CA C:Cys57 3.41 Fe CA C:Cys57 3.61 Fe CZ C:Arg61 4.65 Fe NE C:Arg61 4.39 Fe NH2 C:Arg61 3.92 Fe CD2 C:His218 4.52 Fe CB C:Asp324 4.37 Fe OD2 C:Asp324 2.16 Fe OD1 C:Asp324 3.01 Fe CG C:Asp324 2.92 Fe NE2 C:His325 2.01 Fe ND1 C:His325 4.03 Fe CD2 C:His325 2.86 Fe CE1 C:His325 3.02 Fe CG C:His325 3.99 Fe CE C:Lys337 4.50 Fe NZ C:Lys337 4.41 Fe ZN C:Zn1515 0.01 interactive model: Iron binding site 4 out of 4 in 2w8s Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2w8s. 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: Asp12, D: Gln13, D: Cys57, D: Arg61, D: Tyr105, D: His218, D: Asp324, D: His325, D: Lys337, D: Zn1515, conact list: Atom Atom Distance (A) Fe CB D:Asp12 4.06 Fe OD2 D:Asp12 2.34 Fe OD1 D:Asp12 2.22 Fe CG D:Asp12 2.59 Fe CA D:Asp12 4.66 Fe N D:Gln13 4.78 Fe OE1 D:Gln13 4.47 Fe N D:Cys57 4.18 Fe N D:Cys57 4.28 Fe OG2 D:Cys57 2.64 Fe CB D:Cys57 3.39 Fe CB D:Cys57 3.10 Fe SG D:Cys57 2.93 Fe OG1 D:Cys57 3.48 Fe C D:Cys57 4.93 Fe C D:Cys57 4.99 Fe CA D:Cys57 3.60 Fe CA D:Cys57 3.67 Fe CZ D:Arg61 4.79 Fe NE D:Arg61 4.59 Fe NH2 D:Arg61 4.00 Fe OH D:Tyr105 4.86 Fe CD2 D:His218 4.40 Fe CB D:Asp324 4.47 Fe OD2 D:Asp324 2.16 Fe OD1 D:Asp324 3.41 Fe CG D:Asp324 3.12 Fe NE2 D:His325 1.99 Fe ND1 D:His325 4.08 Fe CD2 D:His325 2.89 Fe CE1 D:His325 3.03 Fe CG D:His325 4.05 Fe CE D:Lys337 4.37 Fe NZ D:Lys337 4.41 Fe ZN D:Zn1515 0.05 interactive model: