Iron in PDB 4kev: Crystal Structure of Ssopox W263L

All present enzymatic activity of Crystal Structure of Ssopox W263L:
3.1.8.1;

The structure of Crystal Structure of Ssopox W263L, PDB code: 4kev was solved by G.Gotthard, J.Hiblot, E.Chabriere, M.Elias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.14 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.906, 105.075, 153.888, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 25

The structure of Crystal Structure of Ssopox W263L also contains other interesting chemical elements:

Cobalt

(Co)

4 atoms

The binding sites of Iron atom in the Crystal Structure of Ssopox W263L (pdb code 4kev). 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 Ssopox W263L, PDB code: 4kev:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Ssopox W263L


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 Ssopox W263L within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:18.6 occ:1.00 NE2 A:HIS24 1.9 35.9 1.0 NE2 A:HIS22 1.9 35.1 1.0 OQ2 A:KCX137 2.0 32.7 1.0 OD1 A:ASP256 2.0 43.0 1.0 O A:HOH551 2.5 27.6 1.0 CD2 A:HIS22 2.7 35.7 1.0 CE1 A:HIS24 2.8 32.1 1.0 CD2 A:HIS24 2.9 34.9 1.0 CG A:ASP256 2.9 50.9 1.0 CE1 A:HIS22 3.0 33.4 1.0 CX A:KCX137 3.0 32.7 1.0 OD2 A:ASP256 3.2 43.1 1.0 OQ1 A:KCX137 3.5 39.7 1.0 CO A:CO402 3.8 33.5 1.0 CG A:HIS22 3.9 37.9 1.0 ND1 A:HIS24 3.9 33.2 1.0 NZ A:KCX137 4.0 33.2 1.0 ND1 A:HIS22 4.0 36.2 1.0 CG A:HIS24 4.0 36.4 1.0 CB A:ASP256 4.3 53.2 1.0 CE1 A:HIS199 4.3 40.4 1.0 NE2 A:HIS199 4.5 42.2 1.0 CG A:PRO67 4.7 30.1 1.0 CA A:ASP256 4.7 54.6 1.0 O A:ASP256 5.0 63.3 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Ssopox W263L


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 Ssopox W263L within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:19.4 occ:1.00 NE2 B:HIS22 1.9 39.0 1.0 NE2 B:HIS24 1.9 36.4 1.0 OQ1 B:KCX137 2.0 30.6 1.0 OD1 B:ASP256 2.0 38.1 1.0 O B:HOH549 2.1 39.3 1.0 CE1 B:HIS24 2.8 33.9 1.0 CE1 B:HIS22 2.8 43.0 1.0 CX B:KCX137 2.9 38.1 1.0 CD2 B:HIS22 2.9 40.2 1.0 CD2 B:HIS24 2.9 34.1 1.0 CG B:ASP256 3.0 39.1 1.0 OQ2 B:KCX137 3.2 33.8 1.0 OD2 B:ASP256 3.4 32.8 1.0 CO B:CO402 3.5 25.6 1.0 ND1 B:HIS24 3.9 38.0 1.0 ND1 B:HIS22 3.9 41.9 1.0 NZ B:KCX137 4.0 39.8 1.0 CG B:HIS22 4.0 41.0 1.0 CG B:HIS24 4.0 39.3 1.0 CB B:ASP256 4.2 38.1 1.0 CE1 B:HIS199 4.3 43.7 1.0 O B:HOH513 4.5 48.5 1.0 NE2 B:HIS199 4.5 42.8 1.0 CA B:ASP256 4.7 42.2 1.0 CG B:PRO67 4.8 41.7 1.0 O B:ASP256 4.9 43.7 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Ssopox W263L


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 Ssopox W263L within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:36.6 occ:1.00 NE2 C:HIS24 1.9 50.4 1.0 NE2 C:HIS22 1.9 57.5 1.0 OQ1 C:KCX137 2.0 40.3 1.0 OD1 C:ASP256 2.0 56.3 1.0 O C:HOH527 2.1 39.5 1.0 CE1 C:HIS22 2.7 52.5 1.0 CE1 C:HIS24 2.8 48.3 1.0 CD2 C:HIS24 2.9 46.3 1.0 CG C:ASP256 3.0 65.8 1.0 CX C:KCX137 3.0 44.3 1.0 CD2 C:HIS22 3.0 51.2 1.0 OQ2 C:KCX137 3.3 64.7 1.0 OD2 C:ASP256 3.4 67.6 1.0 CO C:CO402 3.6 44.2 1.0 ND1 C:HIS22 3.9 52.7 1.0 ND1 C:HIS24 3.9 44.3 1.0 CG C:HIS24 4.0 48.4 1.0 CG C:HIS22 4.0 53.7 1.0 CE1 C:HIS199 4.0 62.5 1.0 NZ C:KCX137 4.1 44.5 1.0 NE2 C:HIS199 4.1 57.3 1.0 CB C:ASP256 4.2 70.9 1.0 CG C:PRO67 4.2 42.9 1.0 CA C:ASP256 4.6 72.3 1.0 O C:ASP256 4.7 72.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Ssopox W263L


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 Ssopox W263L within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:41.5 occ:1.00 NE2 D:HIS24 1.9 57.2 1.0 NE2 D:HIS22 1.9 69.2 1.0 OQ1 D:KCX137 2.0 62.6 1.0 OD1 D:ASP256 2.0 73.1 1.0 CD2 D:HIS22 2.8 65.5 1.0 CD2 D:HIS24 2.8 51.4 1.0 CE1 D:HIS24 2.9 51.5 1.0 CE1 D:HIS22 2.9 59.1 1.0 CX D:KCX137 3.0 65.3 1.0 CG D:ASP256 3.1 75.7 1.0 OQ2 D:KCX137 3.2 61.5 1.0 CO D:CO402 3.6 58.6 1.0 OD2 D:ASP256 3.6 71.2 1.0 CE1 D:HIS199 3.9 77.2 1.0 CG D:HIS22 3.9 64.2 1.0 ND1 D:HIS24 4.0 49.5 1.0 CG D:HIS24 4.0 49.4 1.0 ND1 D:HIS22 4.0 63.4 1.0 NE2 D:HIS199 4.0 80.2 1.0 NZ D:KCX137 4.1 60.5 1.0 CB D:ASP256 4.3 69.6 1.0 CG D:PRO67 4.5 55.6 1.0 CA D:ASP256 4.6 70.8 1.0 CE D:KCX137 4.6 63.3 1.0 CB D:PRO67 4.9 48.5 1.0 O D:ASP256 5.0 71.3 1.0

J.Hiblot, G.Gotthard, M.Elias, E.Chabriere. Differential Active Site Loop Conformations Mediate Promiscuous Activities in the Lactonase Ssopox. Plos One V. 8 75272 2013.
ISSN: ESSN 1932-6203
PubMed: 24086491
DOI: 10.1371/JOURNAL.PONE.0075272