Iron in PDB 4kf1: Crystal Structure of Ssopox W263I in Complex with C10HTL

All present enzymatic activity of Crystal Structure of Ssopox W263I in Complex with C10HTL:
3.1.8.1;

The structure of Crystal Structure of Ssopox W263I in Complex with C10HTL, PDB code: 4kf1 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)	45.44 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.780, 103.530, 151.710, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 18.8

The structure of Crystal Structure of Ssopox W263I in Complex with C10HTL also contains other interesting chemical elements:

Cobalt

(Co)

4 atoms

The binding sites of Iron atom in the Crystal Structure of Ssopox W263I in Complex with C10HTL (pdb code 4kf1). 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 W263I in Complex with C10HTL, PDB code: 4kf1:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Ssopox W263I in Complex with C10HTL


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 W263I in Complex with C10HTL within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:12.7 occ:1.00 NE2 A:HIS24 2.0 18.2 1.0 O A:HOH760 2.0 16.3 0.2 NE2 A:HIS22 2.1 14.5 1.0 OQ2 A:KCX137 2.1 13.4 1.0 OD1 A:ASP256 2.1 14.2 1.0 SD A:HT5403 2.2 64.2 0.8 CD2 A:HIS22 3.0 14.2 1.0 CD2 A:HIS24 3.0 17.2 1.0 CE1 A:HIS24 3.0 16.6 1.0 CX A:KCX137 3.0 13.4 1.0 CG A:ASP256 3.1 15.6 1.0 CE1 A:HIS22 3.1 14.1 1.0 OQ1 A:KCX137 3.3 12.0 1.0 C12 A:HT5403 3.4 44.0 0.8 OD2 A:ASP256 3.4 16.0 1.0 CO A:CO401 3.5 14.6 1.0 C14 A:HT5403 3.5 56.5 0.8 O2 A:HT5403 3.7 32.1 0.8 ND1 A:HIS24 4.1 17.9 1.0 CG A:HIS24 4.1 16.8 1.0 NZ A:KCX137 4.2 13.3 1.0 CG A:HIS22 4.2 15.6 1.0 ND1 A:HIS22 4.2 14.8 1.0 CG A:PRO67 4.2 14.8 1.0 CE1 A:HIS199 4.4 15.6 1.0 CB A:ASP256 4.4 12.9 1.0 NE2 A:HIS199 4.5 15.6 1.0 C11 A:HT5403 4.6 50.9 0.8 O1 A:HT5403 4.7 42.0 0.8 C13 A:HT5403 4.7 54.8 0.8 CA A:ASP256 4.8 15.3 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Ssopox W263I in Complex with C10HTL


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 W263I in Complex with C10HTL within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:13.2 occ:1.00 O B:HOH786 2.0 17.1 0.2 NE2 B:HIS24 2.0 15.0 1.0 OQ1 B:KCX137 2.1 15.5 1.0 NE2 B:HIS22 2.1 13.5 1.0 OD1 B:ASP256 2.2 16.1 1.0 C14 B:HT5403 2.2 50.3 0.8 SD B:HT5403 2.3 55.0 0.8 CX B:KCX137 3.0 14.4 1.0 CE1 B:HIS24 3.0 14.9 1.0 CD2 B:HIS22 3.0 12.7 1.0 CD2 B:HIS24 3.1 15.2 1.0 CG B:ASP256 3.1 15.9 1.0 CE1 B:HIS22 3.2 13.7 1.0 OQ2 B:KCX137 3.2 13.6 1.0 OD2 B:ASP256 3.5 17.6 1.0 CO B:CO401 3.5 14.3 1.0 C13 B:HT5403 3.8 45.9 0.8 C12 B:HT5403 3.9 44.0 0.8 NZ B:KCX137 4.1 13.3 1.0 ND1 B:HIS24 4.1 14.5 1.0 CG B:HIS24 4.2 16.2 1.0 CG B:HIS22 4.2 14.4 1.0 ND1 B:HIS22 4.3 13.5 1.0 CE1 B:HIS199 4.3 14.3 1.0 CG B:PRO67 4.4 18.6 1.0 CB B:ASP256 4.4 14.9 1.0 NE2 B:HIS199 4.4 13.8 1.0 C11 B:HT5403 4.5 48.8 0.8 O1 B:HT5403 4.8 42.8 0.8 CA B:ASP256 4.8 15.5 1.0 O2 B:HT5403 4.8 52.7 0.8

Iron binding site 3 out of 4 in the Crystal Structure of Ssopox W263I in Complex with C10HTL


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 W263I in Complex with C10HTL within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe402 b:13.6 occ:1.00 SD C:HT5403 2.0 47.9 0.8 NE2 C:HIS24 2.0 12.7 1.0 O C:HOH762 2.1 19.0 0.2 OQ2 C:KCX137 2.1 14.5 1.0 OD1 C:ASP256 2.1 15.4 1.0 NE2 C:HIS22 2.1 13.7 1.0 C14 C:HT5403 2.3 48.5 0.8 CE1 C:HIS24 3.0 13.4 1.0 CX C:KCX137 3.0 14.6 1.0 CD2 C:HIS22 3.0 12.7 1.0 CG C:ASP256 3.0 19.1 1.0 CD2 C:HIS24 3.0 15.4 1.0 CE1 C:HIS22 3.1 14.0 1.0 OQ1 C:KCX137 3.2 12.9 1.0 OD2 C:ASP256 3.4 18.5 1.0 CO C:CO401 3.5 16.6 1.0 C12 C:HT5403 3.5 37.2 0.8 C13 C:HT5403 3.9 40.3 0.8 ND1 C:HIS24 4.1 14.8 1.0 NZ C:KCX137 4.1 14.1 1.0 CG C:HIS24 4.2 14.4 1.0 CG C:HIS22 4.2 14.3 1.0 ND1 C:HIS22 4.2 14.4 1.0 CB C:ASP256 4.4 14.7 1.0 O2 C:HT5403 4.4 30.8 0.8 C11 C:HT5403 4.4 43.4 0.8 CE1 C:HIS199 4.4 13.2 1.0 CG C:PRO67 4.5 20.5 1.0 NE2 C:HIS199 4.5 14.6 1.0 CA C:ASP256 4.8 16.8 1.0 O C:ASP256 5.0 16.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Ssopox W263I in Complex with C10HTL


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 W263I in Complex with C10HTL within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe402 b:15.0 occ:1.00 O D:HOH732 1.9 15.2 0.2 NE2 D:HIS24 2.0 16.7 1.0 NE2 D:HIS22 2.0 16.4 1.0 OD1 D:ASP256 2.1 16.9 1.0 OQ2 D:KCX137 2.1 15.8 1.0 C14 D:HT5403 2.4 43.3 0.8 SD D:HT5403 2.7 43.1 0.8 CE1 D:HIS24 3.0 14.5 1.0 CD2 D:HIS22 3.0 13.9 1.0 CG D:ASP256 3.0 18.5 1.0 CE1 D:HIS22 3.1 16.2 1.0 CD2 D:HIS24 3.1 15.6 1.0 CX D:KCX137 3.1 15.5 1.0 OQ1 D:KCX137 3.3 16.2 1.0 OD2 D:ASP256 3.3 19.9 1.0 CO D:CO401 3.5 17.2 1.0 C13 D:HT5403 4.0 40.6 0.8 ND1 D:HIS24 4.1 15.6 1.0 ND1 D:HIS22 4.2 15.9 1.0 CG D:HIS22 4.2 14.6 1.0 C12 D:HT5403 4.2 46.6 0.8 CG D:HIS24 4.2 15.0 1.0 NZ D:KCX137 4.2 15.1 1.0 CE1 D:HIS199 4.3 19.0 1.0 CB D:ASP256 4.4 17.0 1.0 NE2 D:HIS199 4.5 20.1 1.0 CG D:PRO67 4.5 19.4 1.0 CA D:ASP256 4.8 17.0 1.0 C11 D:HT5403 4.8 49.2 0.8 O1 D:HT5403 4.9 47.1 0.8 O D:ASP256 5.0 19.0 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