Iron in PDB 5vsa: Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A)

All present enzymatic activity of Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A):
3.1.8.1;

The structure of Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A), PDB code: 5vsa 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)	48.81 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.600, 103.100, 151.800, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 20.4

The structure of Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A) also contains other interesting chemical elements:

Cobalt

(Co)

4 atoms

The binding sites of Iron atom in the Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A) (pdb code 5vsa). 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 ASA1 Mutant (C258L-I261F-W263A), PDB code: 5vsa:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A)


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 ASA1 Mutant (C258L-I261F-W263A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:15.9 occ:1.00 O A:HOH506 1.9 19.8 1.0 OQ1 A:KCX137 2.0 15.3 1.0 NE2 A:HIS24 2.0 14.4 1.0 NE2 A:HIS22 2.0 15.0 1.0 OD1 A:ASP256 2.1 17.5 1.0 O3 A:GOL405 2.9 48.6 1.0 CX A:KCX137 2.9 15.1 1.0 CE1 A:HIS24 3.0 14.0 1.0 CD2 A:HIS22 3.0 15.5 1.0 CE1 A:HIS22 3.1 16.4 1.0 CD2 A:HIS24 3.1 13.9 1.0 CG A:ASP256 3.1 18.6 1.0 OQ2 A:KCX137 3.2 16.8 1.0 OD2 A:ASP256 3.4 19.2 1.0 CO A:CO402 3.4 19.2 1.0 O2 A:GOL405 3.8 52.4 1.0 NZ A:KCX137 4.0 15.6 1.0 ND1 A:HIS24 4.1 14.2 1.0 ND1 A:HIS22 4.2 15.7 1.0 CG A:HIS22 4.2 14.1 1.0 CG A:HIS24 4.2 16.1 1.0 C3 A:GOL405 4.2 47.7 1.0 CE1 A:HIS199 4.4 20.5 1.0 CB A:ASP256 4.5 19.7 1.0 NE2 A:HIS199 4.5 18.7 1.0 CG A:PRO67 4.5 18.1 1.0 C2 A:GOL405 4.6 56.9 1.0 CA A:ASP256 4.9 18.7 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A)


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 ASA1 Mutant (C258L-I261F-W263A) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:14.1 occ:1.00 O B:HOH506 1.9 19.9 1.0 OQ2 B:KCX137 2.0 15.7 1.0 NE2 B:HIS24 2.0 15.3 1.0 NE2 B:HIS22 2.1 16.1 1.0 OD1 B:ASP256 2.1 18.2 1.0 O B:HOH660 3.0 49.0 1.0 CX B:KCX137 3.0 15.9 1.0 CE1 B:HIS24 3.0 15.0 1.0 CD2 B:HIS22 3.0 16.3 1.0 CD2 B:HIS24 3.1 14.8 1.0 CE1 B:HIS22 3.1 16.9 1.0 CG B:ASP256 3.1 18.4 1.0 OQ1 B:KCX137 3.3 18.3 1.0 CO B:CO402 3.4 20.1 1.0 OD2 B:ASP256 3.4 18.6 1.0 O B:HOH625 3.9 39.7 1.0 NZ B:KCX137 4.1 15.7 1.0 ND1 B:HIS24 4.1 13.3 1.0 CG B:HIS24 4.2 15.0 1.0 ND1 B:HIS22 4.2 16.5 1.0 CG B:HIS22 4.2 16.7 1.0 CE1 B:HIS199 4.4 17.8 1.0 CB B:ASP256 4.4 18.2 1.0 CG B:PRO67 4.4 18.2 1.0 NE2 B:HIS199 4.5 17.1 1.0 O B:HOH646 4.5 45.2 1.0 CA B:ASP256 4.9 19.5 1.0 O B:HOH557 4.9 44.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A)


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 ASA1 Mutant (C258L-I261F-W263A) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:16.4 occ:1.00 O C:HOH518 1.8 18.2 1.0 OQ2 C:KCX137 2.0 17.9 1.0 OD1 C:ASP256 2.1 16.4 1.0 NE2 C:HIS24 2.1 17.9 1.0 NE2 C:HIS22 2.1 19.1 1.0 O3 C:GOL404 2.5 35.8 1.0 CX C:KCX137 3.0 16.8 1.0 CD2 C:HIS24 3.0 20.7 1.0 CG C:ASP256 3.1 18.6 1.0 CD2 C:HIS22 3.1 18.1 1.0 CE1 C:HIS24 3.1 19.5 1.0 CE1 C:HIS22 3.1 17.4 1.0 OQ1 C:KCX137 3.2 16.7 1.0 OD2 C:ASP256 3.4 20.0 1.0 CO C:CO402 3.5 20.1 1.0 O2 C:GOL404 3.8 36.9 1.0 C3 C:GOL404 3.9 41.4 1.0 NZ C:KCX137 4.1 17.9 1.0 ND1 C:HIS22 4.2 17.3 1.0 ND1 C:HIS24 4.2 17.6 1.0 CG C:HIS24 4.2 19.9 1.0 CG C:HIS22 4.2 16.7 1.0 C2 C:GOL404 4.3 46.1 1.0 CB C:ASP256 4.4 17.7 1.0 CG C:PRO67 4.5 23.7 1.0 CE1 C:HIS199 4.5 16.5 1.0 NE2 C:HIS199 4.6 17.6 1.0 CA C:ASP256 4.8 18.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Ssopox ASA1 Mutant (C258L-I261F-W263A)


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 ASA1 Mutant (C258L-I261F-W263A) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:19.2 occ:1.00 O D:HOH510 1.8 23.4 1.0 NE2 D:HIS24 2.0 20.1 1.0 OQ1 D:KCX137 2.1 20.9 1.0 OD1 D:ASP256 2.1 20.3 1.0 NE2 D:HIS22 2.1 19.9 1.0 CX D:KCX137 3.0 19.1 1.0 CE1 D:HIS24 3.0 18.7 1.0 CG D:ASP256 3.1 22.0 1.0 CD2 D:HIS22 3.1 17.5 1.0 CD2 D:HIS24 3.1 18.6 1.0 CE1 D:HIS22 3.1 17.2 1.0 OQ2 D:KCX137 3.3 23.9 1.0 OD2 D:ASP256 3.4 21.2 1.0 CO D:CO402 3.5 24.4 1.0 O D:HOH639 3.6 38.8 1.0 O D:HOH579 3.8 32.6 1.0 NZ D:KCX137 4.1 20.0 1.0 ND1 D:HIS24 4.1 16.9 1.0 ND1 D:HIS22 4.2 15.9 1.0 CG D:HIS24 4.2 18.1 1.0 CG D:HIS22 4.2 17.5 1.0 CB D:ASP256 4.4 22.0 1.0 CE1 D:HIS199 4.4 24.5 1.0 CG D:PRO67 4.5 21.4 1.0 NE2 D:HIS199 4.5 25.3 1.0 CA D:ASP256 4.8 22.0 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