Iron in PDB 5u58: PSF4 in Complex with FE2+ and (R)-2-Hpp

All present enzymatic activity of PSF4 in Complex with FE2+ and (R)-2-Hpp:
1.11.1.23;

The structure of PSF4 in Complex with FE2+ and (R)-2-Hpp, PDB code: 5u58 was solved by J.R.Chekan, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.02 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.413, 109.655, 125.695, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 26.9

The binding sites of Iron atom in the PSF4 in Complex with FE2+ and (R)-2-Hpp (pdb code 5u58). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the PSF4 in Complex with FE2+ and (R)-2-Hpp, PDB code: 5u58:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the PSF4 in Complex with FE2+ and (R)-2-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of PSF4 in Complex with FE2+ and (R)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:40.4 occ:1.00 OE1 A:GLU132 2.2 43.3 1.0 NE2 A:HIS171 2.2 43.6 1.0 O12 A:TB6302 2.2 52.3 1.0 NE2 A:HIS128 2.3 43.9 1.0 O10 A:TB6302 2.7 43.0 1.0 CD A:GLU132 2.9 45.0 1.0 CE1 A:HIS171 3.0 43.1 1.0 OE2 A:GLU132 3.1 47.7 1.0 CD2 A:HIS128 3.2 44.5 1.0 P7 A:TB6302 3.2 48.4 1.0 CE1 A:HIS128 3.3 43.9 1.0 CD2 A:HIS171 3.3 43.1 1.0 C2 A:TB6302 3.3 43.2 1.0 O13 A:TB6302 3.4 45.3 1.0 C6 A:TB6302 3.9 44.6 1.0 ND2 A:ASN125 4.2 46.7 1.0 ND1 A:HIS171 4.2 43.0 1.0 OD1 A:ASN188 4.3 42.4 1.0 CG A:HIS128 4.3 44.6 1.0 CG A:GLU132 4.4 41.5 1.0 CG A:HIS171 4.4 43.1 1.0 ND1 A:HIS128 4.4 43.9 1.0 O14 A:TB6302 4.5 45.7 1.0 C1 A:TB6302 4.7 42.8 1.0 CB A:GLU132 4.8 41.8 1.0 NZ D:LYS21 4.9 44.3 1.0

Iron binding site 2 out of 3 in the PSF4 in Complex with FE2+ and (R)-2-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of PSF4 in Complex with FE2+ and (R)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:0.6 occ:1.00 NE2 B:HIS128 3.2 59.6 1.0 NE2 B:HIS171 3.3 52.0 1.0 ND2 B:ASN125 3.6 55.8 1.0 NZ C:LYS21 3.6 63.2 1.0 OE2 B:GLU132 3.6 54.2 1.0 CD2 B:HIS128 3.9 63.6 1.0 OE1 B:GLU132 4.1 48.6 1.0 CE1 B:HIS171 4.1 51.8 1.0 CD2 B:HIS171 4.1 50.2 1.0 CE1 B:HIS128 4.2 55.7 1.0 CD B:GLU132 4.3 47.7 1.0 CE C:LYS21 4.7 58.3 1.0 CG B:ASN125 4.8 57.0 1.0

Iron binding site 3 out of 3 in the PSF4 in Complex with FE2+ and (R)-2-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of PSF4 in Complex with FE2+ and (R)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:70.4 occ:1.00 NE2 C:HIS128 2.3 59.5 1.0 O14 C:TB6302 2.5 66.7 1.0 C2 C:TB6302 2.6 57.8 1.0 OE1 C:GLU132 2.8 57.8 1.0 NE2 C:HIS171 2.9 56.3 1.0 O10 C:TB6302 3.0 57.5 1.0 OE2 C:GLU132 3.1 51.8 1.0 CE1 C:HIS128 3.2 57.5 1.0 CD C:GLU132 3.2 50.9 1.0 C6 C:TB6302 3.3 60.4 1.0 CD2 C:HIS128 3.3 61.5 1.0 CE1 C:HIS171 3.4 56.0 1.0 P7 C:TB6302 3.4 71.0 1.0 C1 C:TB6302 3.7 56.3 1.0 ND2 C:ASN125 3.9 61.4 1.0 CD2 C:HIS171 4.1 55.8 1.0 NZ B:LYS21 4.3 56.4 1.0 O12 C:TB6302 4.3 60.0 1.0 ND1 C:HIS128 4.3 60.5 1.0 OD1 C:ASN188 4.4 47.6 1.0 CG C:HIS128 4.4 62.5 1.0 O13 C:TB6302 4.6 70.9 1.0 ND1 C:HIS171 4.6 55.9 1.0 CG C:GLU132 4.7 46.7 1.0

P.Olivares, E.C.Ulrich, J.R.Chekan, W.A.Van Der Donk, S.K.Nair. Characterization of Two Late-Stage Enzymes Involved in Fosfomycin Biosynthesis in Pseudomonads. Acs Chem. Biol. V. 12 456 2017.
ISSN: ESSN 1554-8937
PubMed: 27977135
DOI: 10.1021/ACSCHEMBIO.6B00939