Iron in PDB 9j2l: 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa

All present enzymatic activity of 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa:
1.13.11.29;

The structure of 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa, PDB code: 9j2l was solved by Y.C.Chou, C.H.Hsu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.28
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	142.37, 142.37, 131.628, 90, 90, 90
R / Rfree (%)	14.7 / 18.6

The binding sites of Iron atom in the 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa (pdb code 9j2l). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa, PDB code: 9j2l:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:18.3 occ:1.00 O5 A:CIT301 1.9 19.2 1.0 O4 A:CIT301 2.0 26.7 1.0 O7 A:CIT301 2.0 15.8 1.0 NE2 A:HIS222 2.0 17.6 1.0 NE2 A:HIS47 2.1 21.4 1.0 NE2 A:HIS9 2.1 21.7 1.0 C6 A:CIT301 2.7 23.4 1.0 C3 A:CIT301 2.8 22.2 1.0 CE1 A:HIS222 2.9 19.0 1.0 C5 A:CIT301 3.0 24.2 1.0 CD2 A:HIS47 3.0 16.1 1.0 CE1 A:HIS9 3.1 21.1 1.0 CD2 A:HIS9 3.1 18.4 1.0 CE1 A:HIS47 3.1 21.8 1.0 CD2 A:HIS222 3.2 19.8 1.0 C4 A:CIT301 3.5 20.2 1.0 O6 A:CIT301 3.9 21.0 1.0 CE1 A:HIS168 4.1 25.6 1.0 O3 A:CIT301 4.1 24.5 1.0 ND1 A:HIS222 4.1 21.7 1.0 CG A:HIS47 4.2 26.8 1.0 ND1 A:HIS47 4.2 21.5 1.0 ND1 A:HIS9 4.2 18.9 1.0 NE2 A:HIS112 4.2 22.9 1.0 CG A:HIS9 4.2 21.7 1.0 CG A:HIS222 4.2 23.0 1.0 C2 A:CIT301 4.2 18.8 1.0 O1 A:CIT301 4.3 22.1 1.0 O A:HOH469 4.5 46.7 1.0 NE2 A:HIS168 4.7 23.7 1.0 ND1 A:HIS168 4.8 22.6 1.0 O A:HOH426 4.8 24.2 1.0 C1 A:CIT301 4.8 21.9 1.0 CE1 A:HIS112 4.8 23.6 1.0

Iron binding site 2 out of 3 in the 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:17.5 occ:1.00 O4 B:CIT301 2.0 19.7 1.0 NE2 B:HIS9 2.0 20.5 1.0 O5 B:CIT301 2.0 21.8 1.0 NE2 B:HIS222 2.0 18.1 1.0 NE2 B:HIS47 2.1 23.5 1.0 O7 B:CIT301 2.1 21.6 1.0 C6 B:CIT301 2.7 18.9 1.0 C3 B:CIT301 2.9 20.6 1.0 CE1 B:HIS222 2.9 19.7 1.0 CE1 B:HIS9 3.0 16.1 1.0 C5 B:CIT301 3.0 24.9 1.0 CD2 B:HIS9 3.1 20.5 1.0 CD2 B:HIS47 3.1 17.3 1.0 CE1 B:HIS47 3.1 19.8 1.0 CD2 B:HIS222 3.1 18.1 1.0 C4 B:CIT301 3.5 17.4 1.0 O6 B:CIT301 3.9 22.9 1.0 CE1 B:HIS168 4.0 23.1 1.0 ND1 B:HIS222 4.1 20.1 1.0 ND1 B:HIS9 4.1 16.3 1.0 O3 B:CIT301 4.1 24.6 1.0 NE2 B:HIS112 4.1 21.2 1.0 CG B:HIS9 4.2 19.9 1.0 ND1 B:HIS47 4.2 18.9 1.0 CG B:HIS222 4.2 23.7 1.0 CG B:HIS47 4.2 21.3 1.0 C2 B:CIT301 4.3 13.9 1.0 O1 B:CIT301 4.3 20.0 1.0 O B:HOH475 4.4 43.5 1.0 NE2 B:HIS168 4.7 22.2 1.0 ND1 B:HIS168 4.7 22.6 1.0 CE1 B:HIS112 4.8 21.5 1.0 C1 B:CIT301 4.8 21.6 1.0 O B:HOH441 4.9 20.5 1.0

Iron binding site 3 out of 3 in the 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 4,5-Dopa-Extradiol-Dioxygenase From Mirabilis Jalapa within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe302 b:29.4 occ:1.00 O4 C:CIT301 2.0 26.7 1.0 NE2 C:HIS47 2.0 37.4 1.0 NE2 C:HIS9 2.1 36.8 1.0 NE2 C:HIS222 2.1 38.3 1.0 O5 C:CIT301 2.1 32.8 1.0 O7 C:CIT301 2.3 30.9 1.0 C6 C:CIT301 2.8 31.3 1.0 CE1 C:HIS222 2.9 32.8 1.0 C3 C:CIT301 2.9 28.9 1.0 CE1 C:HIS47 2.9 31.4 1.0 CE1 C:HIS9 3.0 32.2 1.0 C5 C:CIT301 3.1 35.8 1.0 CD2 C:HIS47 3.1 35.1 1.0 CD2 C:HIS9 3.1 33.0 1.0 CD2 C:HIS222 3.2 29.6 1.0 C4 C:CIT301 3.5 28.9 1.0 NE2 C:HIS168 4.0 37.0 1.0 O6 C:CIT301 4.0 33.5 1.0 NE2 C:HIS112 4.1 36.3 1.0 ND1 C:HIS47 4.1 35.6 1.0 ND1 C:HIS222 4.1 32.0 1.0 ND1 C:HIS9 4.1 33.5 1.0 O3 C:CIT301 4.2 36.8 1.0 CG C:HIS47 4.2 38.4 1.0 CG C:HIS9 4.2 34.9 1.0 CG C:HIS222 4.3 33.4 1.0 C2 C:CIT301 4.3 27.8 1.0 O1 C:CIT301 4.4 32.7 1.0 O C:HOH452 4.5 48.8 1.0 CD2 C:HIS168 4.7 34.5 1.0 CE1 C:HIS112 4.7 37.0 1.0 CE1 C:HIS168 4.8 36.0 1.0 C1 C:CIT301 4.8 28.5 1.0

Y.C.Yeh, C.H.Hsu. Structure-Guided Design of the Dopamine Biocatalyst From Dopa Dioxygenase To Be Published.