Iron in PDB 4n58: Crystal Structure of Pectocin M2 at 1.86 Angstroms

The structure of Crystal Structure of Pectocin M2 at 1.86 Angstroms, PDB code: 4n58 was solved by R.Grinter, A.W.Roszak, K.Zeth, C.J.Cogdell, D.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.79 / 1.86
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.450, 117.450, 128.450, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 19.7

The structure of Crystal Structure of Pectocin M2 at 1.86 Angstroms also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of Pectocin M2 at 1.86 Angstroms (pdb code 4n58). 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 Pectocin M2 at 1.86 Angstroms, PDB code: 4n58:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Pectocin M2 at 1.86 Angstroms


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 Pectocin M2 at 1.86 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:30.4 occ:1.00 FE1 A:FES301 0.0 30.4 1.0 SG A:CYS43 2.3 32.4 1.0 S1 A:FES301 2.3 29.9 1.0 S2 A:FES301 2.3 31.8 1.0 SG A:CYS38 2.3 31.4 1.0 FE2 A:FES301 2.8 31.1 1.0 CB A:CYS43 3.5 34.5 1.0 CB A:CYS38 3.6 30.3 1.0 N A:CYS38 3.6 27.9 1.0 N A:CYS43 3.6 32.6 1.0 N A:ARG39 3.8 29.0 1.0 CA A:CYS43 3.8 33.6 1.0 CA A:CYS38 4.0 28.7 1.0 C A:CYS43 4.0 33.1 1.0 OG A:SER37 4.2 35.4 1.0 O A:CYS43 4.3 34.0 1.0 N A:ALA42 4.3 31.5 1.0 C A:CYS38 4.3 28.6 1.0 N A:ALA40 4.4 31.4 1.0 N A:GLY41 4.5 33.5 1.0 SG A:CYS75 4.5 31.0 1.0 N A:SER45 4.6 29.6 1.0 C A:ALA42 4.6 33.0 1.0 CA A:ARG39 4.6 30.1 1.0 N A:SER37 4.6 28.2 1.0 SG A:CYS46 4.7 29.5 1.0 C A:SER37 4.7 29.6 1.0 N A:SER44 4.7 34.3 1.0 CB A:SER45 4.8 29.9 1.0 CA A:GLY41 5.0 33.3 1.0 C A:GLY41 5.0 35.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Pectocin M2 at 1.86 Angstroms


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 Pectocin M2 at 1.86 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:31.1 occ:1.00 FE2 A:FES301 0.0 31.1 1.0 S2 A:FES301 2.2 31.8 1.0 S1 A:FES301 2.2 29.9 1.0 SG A:CYS46 2.3 29.5 1.0 SG A:CYS75 2.4 31.0 1.0 FE1 A:FES301 2.8 30.4 1.0 CB A:CYS75 3.3 32.6 1.0 CB A:CYS46 3.4 28.2 1.0 N A:CYS75 4.2 29.8 1.0 N A:CYS46 4.3 27.8 1.0 CA A:CYS75 4.3 31.5 1.0 N A:GLY41 4.4 33.5 1.0 N A:ARG39 4.4 29.0 1.0 CA A:ARG39 4.4 30.1 1.0 CA A:CYS46 4.4 28.4 1.0 SG A:CYS38 4.5 31.4 1.0 N A:ALA40 4.6 31.4 1.0 SG A:CYS43 4.6 32.4 1.0 CB A:LEU73 4.7 32.1 1.0 CA A:GLY41 4.7 33.3 1.0 C A:ARG39 4.9 33.2 1.0 O A:CYS43 5.0 34.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Pectocin M2 at 1.86 Angstroms


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 Pectocin M2 at 1.86 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:34.7 occ:1.00 FE1 B:FES301 0.0 34.7 1.0 S2 B:FES301 2.3 35.8 1.0 S1 B:FES301 2.3 34.4 1.0 SG B:CYS43 2.3 35.8 1.0 SG B:CYS38 2.4 34.9 1.0 FE2 B:FES301 2.8 34.9 1.0 CB B:CYS43 3.5 35.2 1.0 CB B:CYS38 3.6 31.5 1.0 N B:CYS43 3.6 34.6 1.0 N B:CYS38 3.7 33.4 1.0 N B:ARG39 3.8 32.2 1.0 CA B:CYS43 3.9 33.7 1.0 CA B:CYS38 4.0 31.8 1.0 C B:CYS43 4.0 35.7 1.0 O B:CYS43 4.2 37.5 1.0 N B:ALA42 4.3 35.5 1.0 OG B:SER37 4.3 34.6 1.0 C B:CYS38 4.3 30.8 1.0 N B:ALA40 4.4 33.4 1.0 N B:GLY41 4.5 39.2 1.0 C B:ALA42 4.5 35.6 1.0 SG B:CYS75 4.6 37.8 1.0 N B:SER45 4.6 34.0 1.0 N B:SER37 4.6 32.9 1.0 CA B:ARG39 4.7 34.6 1.0 N B:SER44 4.7 36.7 1.0 SG B:CYS46 4.7 34.8 1.0 C B:SER37 4.7 33.3 1.0 CB B:SER45 4.8 36.3 1.0 CA B:ALA42 4.9 35.6 1.0 OG B:SER45 5.0 35.3 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Pectocin M2 at 1.86 Angstroms


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 Pectocin M2 at 1.86 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:34.9 occ:1.00 FE2 B:FES301 0.0 34.9 1.0 S2 B:FES301 2.2 35.8 1.0 S1 B:FES301 2.2 34.4 1.0 SG B:CYS75 2.3 37.8 1.0 SG B:CYS46 2.3 34.8 1.0 FE1 B:FES301 2.8 34.7 1.0 CB B:CYS75 3.2 36.0 1.0 CB B:CYS46 3.3 35.2 1.0 N B:CYS46 4.3 32.9 1.0 N B:CYS75 4.3 37.1 1.0 N B:ARG39 4.4 32.2 1.0 CA B:CYS75 4.4 36.6 1.0 CA B:CYS46 4.4 36.2 1.0 CA B:ARG39 4.4 34.6 1.0 N B:GLY41 4.4 39.2 1.0 SG B:CYS38 4.6 34.9 1.0 CB B:LEU73 4.7 37.9 1.0 N B:ALA40 4.7 33.4 1.0 SG B:CYS43 4.7 35.8 1.0 CA B:GLY41 4.8 37.4 1.0 C B:ARG39 4.9 37.9 1.0 O B:CYS43 5.0 37.5 1.0

R.Grinter, I.Josts, K.Zeth, A.W.Roszak, L.C.Mccaughey, R.J.Cogdell, J.J.Milner, S.M.Kelly, O.Byron, D.Walker. Structure of the Atypical Bacteriocin Pectocin M2 Implies A Novel Mechanism of Protein Uptake. Mol.Microbiol. V. 93 234 2014.
ISSN: ISSN 0950-382X
PubMed: 24865810
DOI: 10.1111/MMI.12655