Iron in PDB 6cd3: Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142A From Cupriavidus Metallidurans in Complex with 3-Haa

All present enzymatic activity of Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142A From Cupriavidus Metallidurans in Complex with 3-Haa:
1.13.11.6;

The structure of Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142A From Cupriavidus Metallidurans in Complex with 3-Haa, PDB code: 6cd3 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)	25.06 / 2.61
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.410, 58.410, 230.814, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 24.9

The binding sites of Iron atom in the Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142A From Cupriavidus Metallidurans in Complex with 3-Haa (pdb code 6cd3). 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 I142A From Cupriavidus Metallidurans in Complex with 3-Haa, PDB code: 6cd3:
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 I142A 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 I142A From Cupriavidus Metallidurans in Complex with 3-Haa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:18.9 occ:1.00 NE2 A:HIS95 2.2 18.3 1.0 OE2 A:GLU57 2.3 30.7 1.0 ND1 A:HIS51 2.4 23.2 1.0 O11 A:3HA203 2.4 32.9 1.0 OE1 A:GLU57 2.7 23.0 1.0 N10 A:3HA203 2.8 34.8 1.0 CD A:GLU57 2.8 26.9 1.0 CE1 A:HIS95 3.2 21.9 1.0 CD2 A:HIS95 3.2 21.8 1.0 CE1 A:HIS51 3.3 21.2 1.0 C4 A:3HA203 3.3 43.8 1.0 CG A:HIS51 3.3 21.8 1.0 C3 A:3HA203 3.5 40.8 1.0 O A:HOH301 3.5 36.8 1.0 CB A:HIS51 3.6 17.1 1.0 ND1 A:HIS95 4.3 21.4 1.0 CG A:GLU57 4.3 24.1 1.0 OE1 A:GLU110 4.3 40.9 1.0 CG A:HIS95 4.3 21.5 1.0 NE2 A:HIS51 4.4 23.2 1.0 CD2 A:HIS51 4.5 21.7 1.0 OD2 A:ASP53 4.5 24.3 1.0 C5 A:3HA203 4.5 47.9 1.0 CB A:ASP53 4.7 22.0 1.0 C2 A:3HA203 4.8 35.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of 3-Hydroxyanthranilate-3,4-Dioxygenase I142A 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 I142A From Cupriavidus Metallidurans in Complex with 3-Haa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:33.6 occ:1.00 SG A:CYS128 2.5 43.3 1.0 SG A:CYS162 2.5 36.7 1.0 SG A:CYS125 2.6 40.3 1.0 SG A:CYS165 2.7 46.4 1.0 CB A:CYS125 3.0 35.4 1.0 CB A:CYS162 3.2 35.2 1.0 CB A:CYS128 3.5 36.1 1.0 CB A:CYS165 3.6 43.5 1.0 N A:CYS128 3.8 40.6 1.0 CA A:CYS128 4.2 37.9 1.0 N A:CYS165 4.2 41.2 1.0 CA A:CYS165 4.4 39.9 1.0 CA A:CYS125 4.5 34.8 1.0 CB A:GLN167 4.6 40.5 1.0 CA A:CYS162 4.7 40.7 1.0 CB A:ALA127 4.7 39.2 1.0 C A:CYS128 4.7 39.8 1.0 N A:GLY129 4.7 40.1 1.0 CB A:HIS130 4.8 41.5 1.0 N A:HIS130 4.9 34.9 1.0 C A:ALA127 4.9 41.1 1.0 CB A:HIS164 4.9 47.4 1.0 C A:CYS165 4.9 49.4 1.0 N A:GLY166 5.0 46.3 1.0 N A:GLN167 5.0 36.8 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