Iron in PDB 6d62: Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa

All present enzymatic activity of Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa:
1.13.11.6;

The structure of Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa, PDB code: 6d62 was solved by Y.Yang, F.Liu, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.44 / 1.77
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.881, 58.881, 232.305, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 21.6

The binding sites of Iron atom in the Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa (pdb code 6d62). 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 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa, PDB code: 6d62:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa


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 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:34.5 occ:1.00 O A:HOH385 2.2 18.6 1.0 O A:HOH302 2.3 18.1 1.0 OE1 A:GLU57 2.3 14.3 1.0 OE2 A:GLU57 2.3 16.0 1.0 NE2 A:HIS95 2.3 13.3 1.0 ND1 A:HIS51 2.3 15.9 1.0 CD A:GLU57 2.6 16.3 1.0 CE1 A:HIS51 3.1 15.4 1.0 CD2 A:HIS95 3.2 15.2 1.0 CE1 A:HIS95 3.3 17.9 1.0 CG A:HIS51 3.5 17.7 1.0 OE2 A:GLU110 3.7 21.6 0.4 O A:HOH498 3.9 23.0 1.0 CB A:HIS51 3.9 14.1 1.0 N10 A:3HA203 3.9 16.0 1.0 O11 A:3HA203 4.1 23.2 1.0 CG A:GLU57 4.1 15.4 1.0 NE2 A:HIS51 4.3 15.3 1.0 O A:HOH527 4.4 27.4 1.0 ND1 A:HIS95 4.4 14.4 1.0 CG A:HIS95 4.4 14.0 1.0 CD2 A:HIS51 4.5 16.2 1.0 CD A:GLU110 4.6 17.9 0.4 OD2 A:ASP53 4.6 15.7 1.0 C3 A:3HA203 4.6 21.3 1.0 C4 A:3HA203 4.7 23.9 1.0 CB A:ASP53 4.8 15.9 1.0 CB A:GLU57 5.0 18.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa


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 3-Hydroxyanthranilate-3,4-Dioxygenase I142P From Cupriavidus Metallidurans in Complex with 3-Haa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:23.2 occ:1.00 SG A:CYS162 2.4 25.9 1.0 SG A:CYS165 2.5 26.9 1.0 SG A:CYS128 2.5 31.9 1.0 SG A:CYS125 2.5 26.2 1.0 CB A:CYS125 3.2 27.6 1.0 CB A:CYS162 3.2 21.5 1.0 CB A:CYS165 3.4 33.5 1.0 CB A:CYS128 3.5 30.1 1.0 N A:CYS165 3.8 30.6 1.0 N A:CYS128 3.8 25.1 1.0 CA A:CYS165 4.1 28.9 1.0 CA A:CYS128 4.2 27.7 1.0 CB A:ALA127 4.5 29.1 1.0 CB A:HIS164 4.6 32.2 1.0 CA A:CYS125 4.6 22.0 1.0 CA A:CYS162 4.7 21.8 1.0 CB A:HIS130 4.7 28.8 1.0 C A:CYS165 4.7 28.4 1.0 CB A:GLN167 4.8 25.2 1.0 O A:HOH429 4.8 24.1 1.0 N A:GLY166 4.8 25.8 1.0 C A:CYS128 4.8 29.5 1.0 C A:ALA127 4.8 31.2 1.0 C A:HIS164 4.8 33.1 1.0 N A:GLN167 4.9 25.5 1.0 N A:GLY129 4.9 28.9 1.0 ND1 A:HIS164 4.9 35.9 1.0 N A:HIS130 4.9 26.1 1.0

Y.Yang, F.Liu, A.Liu. Adapting to Oxygen: 3-Hydroxyanthrinilate 3,4-Dioxygenase Employs Loop Dynamics to Accommodate Two Substrates with Disparate Polarities. J. Biol. Chem. V. 293 10415 2018.
ISSN: ESSN 1083-351X
PubMed: 29784877
DOI: 10.1074/JBC.RA118.002698