Iron in PDB 9ioy: Isophthalate Dioxygenase in Complex with Isophthalate

The structure of Isophthalate Dioxygenase in Complex with Isophthalate, PDB code: 9ioy was solved by K.Jangid, J.K.Mahto, P.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.22 / 3.30
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	146.956, 146.956, 146.956, 90, 90, 90
R / Rfree (%)	17.5 / 21.8

The binding sites of Iron atom in the Isophthalate Dioxygenase in Complex with Isophthalate (pdb code 9ioy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Isophthalate Dioxygenase in Complex with Isophthalate, PDB code: 9ioy:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Isophthalate Dioxygenase in Complex with Isophthalate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Isophthalate Dioxygenase in Complex with Isophthalate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:48.6 occ:1.00 FE1 A:FES501 0.0 48.6 1.0 SG A:CYS69 2.2 53.6 1.0 S2 A:FES501 2.2 57.2 1.0 SG A:CYS88 2.2 59.0 1.0 S1 A:FES501 2.2 44.2 1.0 FE2 A:FES501 2.7 49.7 1.0 CB A:CYS88 2.9 52.1 1.0 CB A:CYS69 3.0 57.3 1.0 CB A:HIS71 4.2 60.0 1.0 CA A:CYS88 4.2 54.3 1.0 CB A:TYR90 4.3 60.2 1.0 CA A:CYS69 4.5 56.0 1.0 C A:CYS88 4.5 57.5 1.0 N A:TYR90 4.5 62.8 1.0 CB A:VAL93 4.5 43.0 1.0 ND1 A:HIS91 4.6 70.1 1.0 N A:HIS91 4.6 71.2 1.0 ND1 A:HIS71 4.7 53.6 1.0 CB A:VAL74 4.8 58.8 1.0 CG2 A:VAL93 4.8 39.8 1.0 O A:CYS88 4.8 60.5 1.0 N A:HIS71 4.9 72.5 1.0 CG A:HIS71 4.9 55.8 1.0 N A:ALA89 4.9 54.6 1.0 N A:ARG72 4.9 68.4 1.0 CA A:TYR90 4.9 61.9 1.0

Iron binding site 2 out of 3 in the Isophthalate Dioxygenase in Complex with Isophthalate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Isophthalate Dioxygenase in Complex with Isophthalate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:49.7 occ:1.00 FE2 A:FES501 0.0 49.7 1.0 S2 A:FES501 2.2 57.2 1.0 ND1 A:HIS71 2.2 53.6 1.0 S1 A:FES501 2.3 44.2 1.0 ND1 A:HIS91 2.3 70.1 1.0 FE1 A:FES501 2.7 48.6 1.0 CG A:HIS71 2.8 55.8 1.0 CB A:HIS71 2.9 60.0 1.0 CE1 A:HIS91 3.1 71.2 1.0 CG A:HIS91 3.3 71.1 1.0 CE1 A:HIS71 3.4 63.5 1.0 N A:HIS91 3.6 71.2 1.0 CB A:HIS91 3.8 80.0 1.0 CB A:TYR90 3.8 60.2 1.0 SG A:CYS69 3.9 53.6 1.0 CD2 A:HIS71 4.0 63.3 1.0 CA A:HIS71 4.1 64.2 1.0 N A:ARG72 4.2 68.4 1.0 CA A:HIS91 4.2 75.2 1.0 NE2 A:HIS91 4.3 62.2 1.0 NE2 A:HIS71 4.3 63.4 1.0 SG A:CYS88 4.4 59.0 1.0 CD2 A:HIS91 4.4 64.4 1.0 CG2 A:VAL93 4.4 39.8 1.0 C A:HIS71 4.5 66.5 1.0 C A:TYR90 4.5 62.9 1.0 CA A:TYR90 4.6 61.9 1.0 C A:HIS91 4.7 72.2 1.0 N A:HIS71 4.8 72.5 1.0 CG A:TYR90 4.8 58.5 1.0 CD2 A:TYR90 4.8 60.7 1.0 CB A:ARG72 4.9 77.1 1.0 CB A:VAL93 5.0 43.0 1.0

Iron binding site 3 out of 3 in the Isophthalate Dioxygenase in Complex with Isophthalate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Isophthalate Dioxygenase in Complex with Isophthalate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:87.7 occ:1.00 OD2 A:ASP337 1.7 58.6 1.0 NE2 A:HIS177 1.8 69.7 1.0 OD1 A:ASP337 1.9 69.7 1.0 CG A:ASP337 2.0 61.1 1.0 NE2 A:HIS182 2.0 47.8 1.0 CD2 A:HIS177 2.6 56.4 1.0 CE1 A:HIS182 2.8 51.8 1.0 CE1 A:HIS177 3.0 71.4 1.0 CD2 A:HIS182 3.2 48.0 1.0 CB A:ASP337 3.5 54.7 1.0 CG A:HIS177 3.8 53.2 1.0 ND1 A:HIS177 4.0 66.6 1.0 ND1 A:HIS182 4.0 52.9 1.0 CG A:HIS182 4.2 50.2 1.0 O A:GLY171 4.3 65.0 1.0 CA A:ASP337 4.5 50.5 1.0 C08 A:8G0503 4.6 59.2 1.0 C07 A:8G0503 4.7 54.0 1.0 O11 A:8G0503 4.8 62.6 1.0 C09 A:8G0503 4.8 60.6 1.0 CG1 A:VAL181 4.8 80.6 1.0

K.Jangid, J.K.Mahto, P.Kumar. Isophthalate Dioxygenase in Complex with Isophthalate To Be Published.