Iron in PDB 5vrk: Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form

All present enzymatic activity of Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form:
3.1.8.1;

The structure of Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form, PDB code: 5vrk was solved by J.Hiblot, G.Gotthard, P.Jacquet, D.Daude, C.Bergonzi, E.Chabriere, M.Elias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.97 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.280, 137.200, 49.360, 90.00, 98.70, 90.00
R / Rfree (%)	13.9 / 17.5

The structure of Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form also contains other interesting chemical elements:

Cobalt

(Co)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form (pdb code 5vrk). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form, PDB code: 5vrk:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form


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 ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:10.5 occ:1.00 O A:HOH516 2.0 14.6 1.0 NE2 A:HIS24 2.0 10.7 1.0 NE2 A:HIS22 2.0 12.6 1.0 OD1 A:ASP256 2.1 11.1 1.0 OQ1 A:KCX137 2.1 10.4 1.0 CE1 A:HIS24 3.0 10.4 1.0 CD2 A:HIS22 3.0 11.6 1.0 CX A:KCX137 3.0 13.8 1.0 CD2 A:HIS24 3.1 10.3 1.0 CG A:ASP256 3.1 14.1 1.0 CE1 A:HIS22 3.1 11.3 1.0 OQ2 A:KCX137 3.3 13.7 1.0 O2 A:EDO407 3.3 21.9 1.0 CO A:CO402 3.4 13.6 1.0 OD2 A:ASP256 3.4 14.5 1.0 C1 A:EDO407 3.8 31.2 1.0 O1 A:EDO407 4.0 23.8 1.0 C2 A:EDO407 4.1 29.5 1.0 ND1 A:HIS24 4.1 10.1 1.0 NZ A:KCX137 4.1 11.5 1.0 CG A:HIS22 4.2 10.3 1.0 ND1 A:HIS22 4.2 11.6 1.0 CG A:HIS24 4.2 9.6 1.0 CB A:ASP256 4.4 13.8 1.0 O A:HOH519 4.4 35.8 1.0 CE1 A:HIS199 4.4 14.8 1.0 CG A:PRO67 4.5 14.3 1.0 NE2 A:HIS199 4.5 13.2 1.0 CA A:ASP256 4.8 11.9 1.0 O A:HOH543 4.9 35.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Ssopox ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form


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 ASA6 Mutant (F46L-C258A-W263M-I280T) - Open Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:10.4 occ:1.00 O B:HOH510 2.0 15.2 1.0 NE2 B:HIS24 2.0 10.7 1.0 NE2 B:HIS22 2.0 11.8 1.0 OQ1 B:KCX137 2.1 10.2 1.0 OD1 B:ASP256 2.1 11.1 1.0 CX B:KCX137 3.0 13.1 1.0 CE1 B:HIS24 3.0 11.2 1.0 CD2 B:HIS22 3.0 11.8 1.0 CE1 B:HIS22 3.1 10.7 1.0 CD2 B:HIS24 3.1 10.4 1.0 CG B:ASP256 3.1 12.3 1.0 OQ2 B:KCX137 3.3 13.0 1.0 O2 B:EDO408 3.3 23.3 1.0 CO B:CO402 3.4 13.7 1.0 OD2 B:ASP256 3.4 14.3 1.0 O1 B:EDO408 3.9 24.2 1.0 NZ B:KCX137 4.1 11.2 1.0 ND1 B:HIS24 4.1 10.2 1.0 ND1 B:HIS22 4.2 11.5 1.0 CG B:HIS22 4.2 10.5 1.0 CG B:HIS24 4.2 9.9 1.0 C2 B:EDO408 4.3 29.8 1.0 C1 B:EDO408 4.4 28.5 1.0 CB B:ASP256 4.4 12.7 1.0 CE1 B:HIS199 4.4 14.6 1.0 NE2 B:HIS199 4.5 11.7 1.0 O B:HOH608 4.5 32.5 1.0 CG B:PRO67 4.5 14.1 1.0 CA B:ASP256 4.8 12.9 1.0 O B:HOH622 4.9 38.5 1.0

P.Jacquet, J.Hiblot, D.Daude, C.Bergonzi, G.Gotthard, N.Armstrong, E.Chabriere, M.Elias. Rational Engineering of A Native Hyperthermostable Lactonase Into A Broad Spectrum Phosphotriesterase. Sci Rep V. 7 16745 2017.
ISSN: ESSN 2045-2322
PubMed: 29196634
DOI: 10.1038/S41598-017-16841-0