Iron in PDB 5u57: PSF4 in Complex with FE2+ and (S)-2-Hpp

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

The structure of PSF4 in Complex with FE2+ and (S)-2-Hpp, PDB code: 5u57 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)	84.28 / 2.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.903, 111.471, 128.762, 90.00, 90.00, 90.00
R / Rfree (%)	25.7 / 31.1

The binding sites of Iron atom in the PSF4 in Complex with FE2+ and (S)-2-Hpp (pdb code 5u57). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the PSF4 in Complex with FE2+ and (S)-2-Hpp, PDB code: 5u57:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the PSF4 in Complex with FE2+ and (S)-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 (S)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:48.0 occ:1.00 O13 A:S0H302 2.0 47.6 1.0 OE1 A:GLU132 2.0 52.4 1.0 O6 A:S0H302 2.0 51.4 1.0 NE2 A:HIS171 2.4 42.5 1.0 NE2 A:HIS128 2.4 45.1 1.0 CD A:GLU132 2.8 48.1 1.0 OE2 A:GLU132 3.0 48.7 1.0 P1 A:S0H302 3.1 44.6 1.0 C3 A:S0H302 3.2 48.7 1.0 CE1 A:HIS171 3.2 45.2 1.0 CD2 A:HIS128 3.4 49.6 1.0 CE1 A:HIS128 3.4 47.6 1.0 C2 A:S0H302 3.4 47.2 1.0 CD2 A:HIS171 3.5 44.1 1.0 O14 A:S0H302 3.9 45.6 1.0 ND2 A:ASN125 3.9 51.4 1.0 OD1 A:ASN188 4.0 66.4 1.0 CG A:GLU132 4.2 43.6 1.0 C1 A:S0H302 4.3 51.9 1.0 O15 A:S0H302 4.3 45.4 1.0 ND1 A:HIS171 4.4 43.2 1.0 ND1 A:HIS128 4.5 54.7 1.0 CG A:HIS128 4.5 54.0 1.0 CG A:HIS171 4.6 44.2 1.0 CB A:GLU132 4.8 41.3 1.0 CG A:ASN188 4.8 54.0 1.0 ND2 A:ASN188 4.9 57.0 1.0 NZ D:LYS21 4.9 50.9 1.0

Iron binding site 2 out of 4 in the PSF4 in Complex with FE2+ and (S)-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 (S)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:78.7 occ:1.00 NE2 B:HIS171 2.4 64.6 1.0 OE1 B:GLU132 2.4 64.2 1.0 NE2 B:HIS128 2.8 0.5 1.0 O C:HOH402 2.9 24.8 1.0 CD B:GLU132 3.2 58.1 1.0 OE2 B:GLU132 3.2 56.8 1.0 CE1 B:HIS171 3.3 74.8 1.0 CD2 B:HIS171 3.4 69.8 1.0 CD2 B:HIS128 3.6 0.7 1.0 ND2 B:ASN125 3.6 0.4 1.0 NZ C:LYS21 3.7 79.2 1.0 CE1 B:HIS128 3.9 0.0 1.0 OD1 B:ASN188 4.4 56.9 1.0 ND1 B:HIS171 4.4 71.4 1.0 CG B:HIS171 4.5 68.6 1.0 CG B:GLU132 4.6 52.3 1.0 CG B:HIS128 4.8 0.8 1.0 CE C:LYS21 4.9 77.8 1.0 CG B:ASN125 4.9 97.9 1.0 ND1 B:HIS128 4.9 0.2 1.0

Iron binding site 3 out of 4 in the PSF4 in Complex with FE2+ and (S)-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 (S)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:61.4 occ:1.00 O6 C:S0H302 1.9 67.3 1.0 OE1 C:GLU132 2.1 44.5 1.0 O15 C:S0H302 2.2 51.1 1.0 NE2 C:HIS128 2.4 54.5 1.0 NE2 C:HIS171 2.6 47.3 1.0 O C:HOH406 2.7 85.4 1.0 CD C:GLU132 2.9 41.2 1.0 OE2 C:GLU132 3.1 42.8 1.0 C3 C:S0H302 3.2 61.2 1.0 P1 C:S0H302 3.3 51.0 1.0 CD2 C:HIS128 3.3 52.7 1.0 CE1 C:HIS171 3.3 48.2 1.0 CE1 C:HIS128 3.4 56.7 1.0 C2 C:S0H302 3.5 57.0 1.0 CD2 C:HIS171 3.7 46.8 1.0 OD1 C:ASN188 3.9 48.5 1.0 C1 C:S0H302 4.0 62.7 1.0 ND2 C:ASN125 4.0 64.6 1.0 CG C:GLU132 4.2 39.2 1.0 O13 C:S0H302 4.3 51.2 1.0 O14 C:S0H302 4.4 49.2 1.0 NZ B:LYS21 4.4 53.8 1.0 ND1 C:HIS128 4.5 56.6 1.0 CG C:HIS128 4.5 53.6 1.0 ND1 C:HIS171 4.6 46.1 1.0 CG C:ASN188 4.7 48.3 1.0 ND2 C:ASN188 4.7 51.6 1.0 CG C:HIS171 4.8 44.7 1.0 CB C:GLU132 4.8 39.8 1.0

Iron binding site 4 out of 4 in the PSF4 in Complex with FE2+ and (S)-2-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of PSF4 in Complex with FE2+ and (S)-2-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe301 b:89.2 occ:1.00 OE2 D:GLU132 3.0 67.6 1.0 NE2 D:HIS171 3.2 77.0 1.0 OE1 D:GLU132 3.2 72.4 1.0 NE2 D:HIS128 3.4 0.5 1.0 CD D:GLU132 3.5 66.3 1.0 ND2 D:ASN125 3.9 1.0 1.0 CD2 D:HIS171 4.0 68.1 1.0 CD2 D:HIS128 4.1 0.4 1.0 CE1 D:HIS171 4.1 73.7 1.0 CE1 D:HIS128 4.5 0.9 1.0 NZ A:LYS21 4.5 86.2 1.0 OD1 D:ASN188 4.5 54.3 1.0 ND2 D:ASN188 4.8 60.5 1.0 CG D:GLU132 4.9 63.4 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