Iron in PDB 7rk0: Crystal Structure of Thermovibrio Ammonificans THI4

All present enzymatic activity of Crystal Structure of Thermovibrio Ammonificans THI4:
2.4.2.59;

The structure of Crystal Structure of Thermovibrio Ammonificans THI4, PDB code: 7rk0 was solved by Q.Li, S.D.Bruner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.84 / 2.28
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.889, 89.685, 131.813, 90, 96.98, 90
R / Rfree (%)	21.8 / 27.7

The binding sites of Iron atom in the Crystal Structure of Thermovibrio Ammonificans THI4 (pdb code 7rk0). 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 Thermovibrio Ammonificans THI4, PDB code: 7rk0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Thermovibrio Ammonificans THI4


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 Thermovibrio Ammonificans THI4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:55.7 occ:1.00 O8 A:48H302 2.0 53.6 1.0 N1 A:48H302 2.2 58.6 1.0 OD1 B:ASP160 2.2 60.6 1.0 NE2 A:HIS175 2.3 61.2 1.0 O10 A:48H302 2.5 63.4 1.0 C8 A:48H302 2.8 54.1 1.0 C9 A:48H302 2.8 56.1 1.0 O A:HOH410 3.0 41.8 1.0 CE1 A:HIS175 3.2 61.6 1.0 C11 A:48H302 3.3 56.1 1.0 C12 A:48H302 3.3 59.6 1.0 CD2 A:HIS175 3.3 60.2 1.0 CG B:ASP160 3.4 57.1 1.0 OD2 B:ASP160 4.0 61.6 1.0 C7 A:48H302 4.2 50.4 1.0 C10 A:48H302 4.3 50.7 1.0 ND1 A:HIS175 4.4 63.7 1.0 CG A:HIS175 4.4 60.5 1.0 CB B:ASP160 4.5 47.7 1.0 O9 A:48H302 4.5 54.3 1.0 NH2 A:ARG239 4.6 47.3 1.0 CD B:PRO161 4.6 47.7 1.0 CA B:ASP160 4.7 50.3 1.0 O7 A:48H302 4.7 50.0 1.0 C6 A:48H302 4.9 39.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Thermovibrio Ammonificans THI4


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 Thermovibrio Ammonificans THI4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:51.7 occ:1.00 N1 B:48H302 2.1 52.3 1.0 O9 B:48H302 2.3 53.5 1.0 NE2 B:HIS175 2.4 51.6 1.0 O8 B:48H302 2.5 55.7 1.0 C9 B:48H302 2.8 50.3 1.0 C8 B:48H302 3.0 54.2 1.0 C12 B:48H302 3.0 53.7 1.0 C11 B:48H302 3.0 51.9 1.0 CE1 B:HIS175 3.3 54.2 1.0 CD2 B:HIS175 3.5 52.7 1.0 O10 B:48H302 4.2 47.2 1.0 C10 B:48H302 4.3 55.3 1.0 C7 B:48H302 4.5 47.1 1.0 ND1 B:HIS175 4.5 51.5 1.0 CG B:HIS175 4.6 51.9 1.0 NH2 B:ARG239 4.7 43.7 1.0 CG B:MET229 4.9 46.4 1.0 C6 B:48H302 4.9 38.4 1.0 O7 B:48H302 5.0 35.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Thermovibrio Ammonificans THI4


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 Thermovibrio Ammonificans THI4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:60.6 occ:1.00 O8 C:48H302 2.2 56.2 1.0 N1 C:48H302 2.2 58.7 1.0 O9 C:48H302 2.2 56.4 1.0 NE2 C:HIS175 2.4 55.8 1.0 OD1 D:ASP160 2.7 53.4 1.0 C8 C:48H302 2.9 51.6 1.0 C9 C:48H302 3.0 55.5 1.0 C12 C:48H302 3.1 63.0 1.0 C11 C:48H302 3.2 59.7 1.0 CD2 C:HIS175 3.2 54.4 1.0 CE1 C:HIS175 3.4 57.1 1.0 CG D:ASP160 3.4 52.9 1.0 OD2 D:ASP160 3.6 57.6 1.0 O10 C:48H302 4.3 62.3 1.0 C7 C:48H302 4.4 47.2 1.0 NH2 C:ARG239 4.4 53.4 1.0 CG C:HIS175 4.4 55.5 1.0 C10 C:48H302 4.5 55.5 1.0 ND1 C:HIS175 4.5 55.0 1.0 CB D:ASP160 4.6 46.9 1.0 O C:HOH406 4.8 49.5 1.0 CA D:ASP160 4.8 45.7 1.0 C6 C:48H302 4.8 42.6 1.0 SD C:MET229 4.8 65.2 1.0 CG C:MET229 4.8 47.6 1.0 O7 C:48H302 4.8 43.0 1.0 CD D:PRO161 4.9 44.9 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Thermovibrio Ammonificans THI4


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 Thermovibrio Ammonificans THI4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe301 b:56.4 occ:1.00 N1 D:48H302 2.1 52.4 1.0 O9 D:48H302 2.2 57.7 1.0 NE2 D:HIS175 2.3 52.4 1.0 O8 D:48H302 2.5 51.4 1.0 C9 D:48H302 2.9 54.4 1.0 CE1 D:HIS175 3.0 51.6 1.0 C12 D:48H302 3.0 56.3 1.0 C8 D:48H302 3.0 52.8 1.0 C11 D:48H302 3.1 55.8 1.0 CD2 D:HIS175 3.6 51.4 1.0 O10 D:48H302 4.2 57.9 1.0 ND1 D:HIS175 4.2 48.3 1.0 C10 D:48H302 4.4 57.2 1.0 NH2 D:ARG239 4.5 56.9 1.0 C7 D:48H302 4.5 47.4 1.0 CG D:HIS175 4.5 48.3 1.0 CG D:MET229 4.5 43.9 1.0 C6 D:48H302 5.0 36.2 1.0

J.Joshi, Q.Li, J.D.Garcia-Garcia, B.J.Leong, Y.Hu, S.D.Bruner, A.D.Hanson. Structure and Function of Aerotolerant, Multiple-Turnover THI4 Thiazole Synthases. Biochem.J. 2021.
ISSN: ESSN 1470-8728
PubMed: 34409984
DOI: 10.1042/BCJ20210565