Iron in PDB 9ina: Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1

The structure of Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1, PDB code: 9ina was solved by J.K.Mahto, P.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	106.82 / 2.96
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	150.74, 150.74, 150.74, 90, 90, 90
R / Rfree (%)	17.5 / 20.6

The binding sites of Iron atom in the Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1 (pdb code 9ina). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1, PDB code: 9ina:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1


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 Isophthalate Dioxygenase From Comamonas Testosteroni KF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:62.4 occ:1.00 NE2 A:HIS177 1.8 64.8 1.0 OD2 A:ASP337 1.8 56.9 1.0 NE2 A:HIS182 2.1 62.1 1.0 CE1 A:HIS177 2.5 75.8 1.0 CG A:ASP337 2.7 63.5 1.0 O A:HOH606 2.8 69.5 1.0 OD1 A:ASP337 2.9 72.1 1.0 CD2 A:HIS182 3.0 69.0 1.0 CD2 A:HIS177 3.1 73.3 1.0 CE1 A:HIS182 3.1 69.2 1.0 ND1 A:HIS177 3.7 59.7 1.0 CG A:HIS177 4.0 57.2 1.0 CB A:ASP337 4.1 60.8 1.0 ND1 A:HIS182 4.2 64.2 1.0 CG A:HIS182 4.2 64.8 1.0 CD1 A:PHE333 4.5 79.0 1.0 CE1 A:PHE333 4.8 89.3 1.0 CG2 A:VAL178 4.8 64.1 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1


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 Isophthalate Dioxygenase From Comamonas Testosteroni KF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:63.6 occ:1.00 FE1 A:FES502 0.0 63.6 1.0 ND1 A:HIS91 2.0 60.6 1.0 ND1 A:HIS71 2.0 64.3 1.0 S1 A:FES502 2.2 62.8 1.0 S2 A:FES502 2.2 62.7 1.0 FE2 A:FES502 2.7 60.4 1.0 CE1 A:HIS91 2.8 66.4 1.0 CE1 A:HIS71 3.0 62.0 1.0 CG A:HIS91 3.1 58.7 1.0 CG A:HIS71 3.1 61.0 1.0 CB A:HIS71 3.5 66.8 1.0 CB A:HIS91 3.5 56.3 1.0 N A:HIS91 3.8 69.3 1.0 CB A:TYR90 3.9 57.2 1.0 NE2 A:HIS91 4.0 69.9 1.0 CD2 A:HIS91 4.1 65.9 1.0 NE2 A:HIS71 4.1 53.5 1.0 CD2 A:HIS71 4.2 51.7 1.0 CA A:HIS91 4.2 65.5 1.0 SG A:CYS88 4.4 62.2 1.0 SG A:CYS69 4.4 62.4 1.0 CD2 A:TYR90 4.5 63.3 1.0 CG A:TYR90 4.5 62.0 1.0 N A:ARG72 4.5 65.2 1.0 C A:TYR90 4.6 64.0 1.0 CA A:TYR90 4.8 63.4 1.0 CB A:ARG72 4.8 69.4 1.0 CA A:HIS71 4.8 61.7 1.0 C A:HIS91 5.0 66.4 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1


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 Isophthalate Dioxygenase From Comamonas Testosteroni KF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:60.4 occ:1.00 FE2 A:FES502 0.0 60.4 1.0 S2 A:FES502 2.2 62.7 1.0 S1 A:FES502 2.2 62.8 1.0 SG A:CYS88 2.2 62.2 1.0 SG A:CYS69 2.2 62.4 1.0 FE1 A:FES502 2.7 63.6 1.0 CB A:CYS69 3.1 74.7 1.0 CB A:CYS88 3.1 57.3 1.0 CB A:HIS71 3.9 66.8 1.0 ND1 A:HIS71 4.2 64.3 1.0 CB A:TYR90 4.3 57.2 1.0 ND1 A:HIS91 4.4 60.6 1.0 CG A:HIS71 4.5 61.0 1.0 CA A:CYS69 4.6 70.2 1.0 CA A:CYS88 4.6 58.9 1.0 N A:HIS91 4.6 69.3 1.0 N A:ARG72 4.9 65.2 1.0 CB A:VAL74 4.9 62.4 1.0 N A:TYR90 4.9 62.9 1.0 CB A:VAL93 4.9 63.1 1.0 N A:HIS71 5.0 66.1 1.0 CA A:HIS71 5.0 61.7 1.0

J.K.Mahto, P.Kumar. Crystal Structure of Isophthalate Dioxygenase From Comamonas Testosteroni KF1 To Be Published.