Iron in PDB 8sfa: Crystal Structure of the Engineered Ssopox Variant IIIC1

All present enzymatic activity of Crystal Structure of the Engineered Ssopox Variant IIIC1:
3.1.8.1;

The structure of Crystal Structure of the Engineered Ssopox Variant IIIC1, PDB code: 8sfa was solved by P.Jacquet, R.Billot, A.Shimon, N.Hoekstra, C.Bergonzi, A.Jenks, D.Daude, M.H.Elias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.24 / 2.32
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.23, 104.29, 153.75, 90, 90, 90
R / Rfree (%)	19 / 24.2

The structure of Crystal Structure of the Engineered Ssopox Variant IIIC1 also contains other interesting chemical elements:

Cobalt

(Co)

4 atoms

The binding sites of Iron atom in the Crystal Structure of the Engineered Ssopox Variant IIIC1 (pdb code 8sfa). 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 the Engineered Ssopox Variant IIIC1, PDB code: 8sfa:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of the Engineered Ssopox Variant IIIC1


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 the Engineered Ssopox Variant IIIC1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:33.0 occ:1.00 NE2 D:HIS24 2.0 33.7 1.0 NE2 D:HIS22 2.2 32.6 1.0 OQ1 D:KCX137 2.2 32.2 1.0 OD1 D:ASP256 2.3 35.7 1.0 O D:HOH502 2.4 33.4 1.0 CE1 D:HIS24 2.8 33.0 1.0 O D:HOH534 2.9 48.6 1.0 CD2 D:HIS24 3.1 37.1 1.0 CE1 D:HIS22 3.2 31.6 1.0 CG D:ASP256 3.2 38.5 1.0 CX D:KCX137 3.2 27.7 1.0 CD2 D:HIS22 3.2 31.4 1.0 CO D:CO402 3.4 31.4 1.0 OD2 D:ASP256 3.4 40.5 1.0 OQ2 D:KCX137 3.5 31.9 1.0 ND1 D:HIS24 4.0 31.9 1.0 CG D:HIS24 4.1 32.6 1.0 ND1 D:HIS22 4.3 29.6 1.0 NZ D:KCX137 4.3 32.7 1.0 CG D:HIS22 4.4 28.1 1.0 CG D:PRO67 4.5 38.3 1.0 CE1 D:HIS199 4.5 37.0 1.0 CB D:ASP256 4.6 37.3 1.0 NE2 D:HIS199 4.6 35.5 1.0 CA D:ASP256 5.0 33.3 1.0

Iron binding site 2 out of 4 in the Crystal Structure of the Engineered Ssopox Variant IIIC1


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 the Engineered Ssopox Variant IIIC1 within 5.0Å range: probe atom residue distance (Å) B Occ S:Fe401 b:33.7 occ:1.00 O S:HOH511 1.8 31.3 1.0 OQ2 S:KCX137 2.1 34.5 1.0 NE2 S:HIS24 2.1 35.0 1.0 NE2 S:HIS22 2.2 38.2 1.0 OD1 S:ASP256 2.2 30.7 1.0 CX S:KCX137 2.9 39.6 1.0 CD2 S:HIS24 3.0 31.8 1.0 CD2 S:HIS22 3.1 38.0 1.0 CE1 S:HIS24 3.1 36.6 1.0 CG S:ASP256 3.1 35.1 1.0 OQ1 S:KCX137 3.2 39.2 1.0 CE1 S:HIS22 3.2 33.5 1.0 OD2 S:ASP256 3.4 34.1 1.0 CO S:CO402 3.5 36.7 1.0 O S:HOH555 3.9 45.5 1.0 NZ S:KCX137 4.0 35.8 1.0 CG S:HIS24 4.2 36.6 1.0 ND1 S:HIS24 4.2 34.3 1.0 CG S:HIS22 4.3 36.5 1.0 ND1 S:HIS22 4.3 33.9 1.0 CG S:PRO67 4.4 31.9 1.0 CE1 S:HIS199 4.5 39.9 1.0 CB S:ASP256 4.5 33.6 1.0 NE2 S:HIS199 4.6 37.2 1.0 CA S:ASP256 5.0 35.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of the Engineered Ssopox Variant IIIC1


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 the Engineered Ssopox Variant IIIC1 within 5.0Å range: probe atom residue distance (Å) B Occ b:Fe401 b:30.8 occ:1.00 O b:HOH530 1.9 31.3 1.0 OQ1 b:KCX137 2.1 29.4 1.0 NE2 b:HIS24 2.1 35.4 1.0 NE2 b:HIS22 2.2 40.5 1.0 OD1 b:ASP256 2.3 34.8 1.0 CX b:KCX137 3.0 34.0 1.0 CE1 b:HIS24 3.1 32.3 1.0 CE1 b:HIS22 3.1 31.1 1.0 CG b:ASP256 3.1 35.3 1.0 CD2 b:HIS24 3.2 33.4 1.0 CD2 b:HIS22 3.2 34.3 1.0 OQ2 b:KCX137 3.2 27.4 1.0 OD2 b:ASP256 3.3 43.0 1.0 CO b:CO402 3.3 34.5 1.0 NZ b:KCX137 4.1 29.4 1.0 ND1 b:HIS24 4.2 33.8 1.0 ND1 b:HIS22 4.3 33.2 1.0 CG b:HIS24 4.3 35.9 1.0 CG b:HIS22 4.3 38.1 1.0 CE1 b:HIS199 4.4 34.8 1.0 CB b:ASP256 4.5 32.1 1.0 NE2 b:HIS199 4.5 34.0 1.0 CG b:PRO67 4.6 32.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of the Engineered Ssopox Variant IIIC1


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 the Engineered Ssopox Variant IIIC1 within 5.0Å range: probe atom residue distance (Å) B Occ t:Fe401 b:32.1 occ:1.00 OQ2 t:KCX137 2.0 30.5 1.0 NE2 t:HIS24 2.1 35.2 1.0 OD1 t:ASP256 2.2 35.0 1.0 NE2 t:HIS22 2.3 31.0 1.0 O t:HOH501 2.3 29.8 1.0 CE1 t:HIS24 2.9 36.5 1.0 CX t:KCX137 3.0 32.2 1.0 CG t:ASP256 3.1 37.9 1.0 CD2 t:HIS22 3.1 34.2 1.0 CD2 t:HIS24 3.2 33.8 1.0 OD2 t:ASP256 3.3 38.6 1.0 CE1 t:HIS22 3.3 35.3 1.0 CO t:CO402 3.4 35.6 1.0 OQ1 t:KCX137 3.4 35.3 1.0 NZ t:KCX137 4.1 33.9 1.0 ND1 t:HIS24 4.1 36.2 1.0 CG t:HIS24 4.3 44.2 1.0 CG t:HIS22 4.3 32.7 1.0 ND1 t:HIS22 4.4 31.9 1.0 CE1 t:HIS199 4.4 39.7 1.0 CB t:ASP256 4.4 35.5 1.0 CG t:PRO67 4.4 37.4 1.0 NE2 t:HIS199 4.5 39.6 1.0 CA t:ASP256 4.9 37.7 1.0

P.Jacquet, R.Billot, A.Shimon, N.Hoekstra, C.Bergonzi, A.Jenks, E.Chabriere, D.Daude, M.H.Elias. Changes in Active Site Loops Conformation Relates to A Transition From Lactonase to Phosphotriesterase To Be Published.