Iron in PDB 4jfw: Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol

The structure of Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol, PDB code: 4jfw was solved by D.W.Wright, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	97.27 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.507, 189.982, 97.540, 90.00, 94.09, 90.00
R / Rfree (%)	20.7 / 24.4

The binding sites of Iron atom in the Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol (pdb code 4jfw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol, PDB code: 4jfw:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:0.3 occ:1.00 FE A:H58501 0.0 0.3 1.0 CAL A:H58501 2.0 0.2 1.0 CAM A:H58501 2.0 0.4 1.0 CBK A:H58501 2.0 0.5 1.0 CBL A:H58501 2.0 0.0 1.0 CBM A:H58501 2.1 0.2 1.0 CBJ A:H58501 2.1 0.4 1.0 CAK A:H58501 2.1 0.5 1.0 CBI A:H58501 2.1 0.4 1.0 CAI A:H58501 2.1 0.9 1.0 CAJ A:H58501 2.1 0.1 1.0 CAN A:H58501 3.3 0.4 1.0 CAQ A:H58501 3.8 0.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:0.3 occ:1.00 FE B:H58501 0.0 0.3 1.0 CAL B:H58501 2.0 0.8 1.0 CAM B:H58501 2.0 0.6 1.0 CBM B:H58501 2.1 0.2 1.0 CBI B:H58501 2.1 0.2 1.0 CBL B:H58501 2.1 0.7 1.0 CBJ B:H58501 2.1 0.6 1.0 CBK B:H58501 2.1 0.1 1.0 CAK B:H58501 2.1 0.4 1.0 CAI B:H58501 2.1 0.8 1.0 CAJ B:H58501 2.1 0.9 1.0 CAN B:H58501 3.2 0.2 1.0 CAQ B:H58501 3.5 1.0 1.0 NE1 B:TRP232 4.8 55.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:0.8 occ:1.00 FE C:H58501 0.0 0.8 1.0 CBK C:H58501 2.1 0.6 1.0 CBM C:H58501 2.1 0.9 1.0 CBI C:H58501 2.1 0.2 1.0 CBL C:H58501 2.1 0.5 1.0 CAM C:H58501 2.1 0.7 1.0 CBJ C:H58501 2.1 0.4 1.0 CAL C:H58501 2.1 0.6 1.0 CAI C:H58501 2.1 0.5 1.0 CAK C:H58501 2.1 0.1 1.0 CAJ C:H58501 2.1 0.5 1.0 CAN C:H58501 3.2 0.3 1.0 CAQ C:H58501 3.6 98.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of A Bacterial Fucosidase with Iminosugar Inhibitor (2S,3S,4R,5S)-2-[N-(Propylferrocene)]Aminoethyl-5-Methylpyrrolidine- 3,4-Diol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:0.5 occ:1.00 FE D:H58501 0.0 0.5 1.0 CAL D:H58501 2.0 0.8 1.0 CAM D:H58501 2.0 0.0 1.0 CBL D:H58501 2.0 0.2 1.0 CBK D:H58501 2.0 0.1 1.0 CBM D:H58501 2.0 0.1 1.0 CBI D:H58501 2.1 0.1 1.0 CBJ D:H58501 2.1 0.7 1.0 CAK D:H58501 2.1 0.1 1.0 CAI D:H58501 2.1 0.3 1.0 CAJ D:H58501 2.1 0.6 1.0 CAN D:H58501 3.2 0.5 1.0 CAQ D:H58501 3.6 1.0 1.0 NE1 D:TRP232 4.8 68.1 1.0

A.Hottin, D.W.Wright, A.Steenackers, P.Delannoy, F.Dubar, C.Biot, G.J.Davies, J.B.Behr. Alpha-L-Fucosidase Inhibition By Pyrrolidine-Ferrocene Hybrids: Rationalization of Ligand-Binding Properties By Structural Studies. Chemistry V. 19 9526 2013.
ISSN: ISSN 0947-6539
PubMed: 23740878
DOI: 10.1002/CHEM.201301001