Iron in PDB 3vsi: Crystal Structure of Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol

All present enzymatic activity of Crystal Structure of Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol:
1.13.11.8;

The structure of Crystal Structure of Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol, PDB code: 3vsi was solved by D.F.Li, Y.J.Hou, Y.Hu, D.C.Wang, W.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.63 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	272.730, 48.260, 108.120, 90.00, 109.61, 90.00
R / Rfree (%)	20.4 / 27

The binding sites of Iron atom in the Crystal Structure of Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol (pdb code 3vsi). 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 Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol, PDB code: 3vsi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol


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 Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:45.7 occ:1.00 OE2 B:GLU251 1.8 40.9 1.0 O8 B:4NC402 1.9 40.9 1.0 NE2 B:HIS62 2.1 37.9 1.0 NE2 B:HIS13 2.1 37.1 1.0 O7 B:4NC402 2.4 43.2 1.0 C2 B:4NC402 2.8 43.2 1.0 CE1 B:HIS62 2.9 35.9 1.0 C1 B:4NC402 3.0 43.9 1.0 CD B:GLU251 3.0 46.4 1.0 CE1 B:HIS13 3.0 38.0 1.0 CD2 B:HIS62 3.1 36.5 1.0 CD2 B:HIS13 3.1 37.5 1.0 OE1 B:GLU251 3.7 52.8 1.0 OH B:TYR129 3.7 57.5 1.0 ND1 B:HIS62 4.1 37.2 1.0 C3 B:4NC402 4.1 45.4 1.0 CG B:GLU251 4.2 43.8 1.0 ND1 B:HIS13 4.2 37.9 1.0 CG B:HIS62 4.2 36.7 1.0 CG B:HIS13 4.3 38.2 1.0 NE2 B:HIS195 4.3 70.5 1.0 C6 B:4NC402 4.4 44.3 1.0 CZ B:TYR129 4.7 58.7 1.0 CG B:PRO61 4.8 37.2 1.0 CB B:PRO61 4.8 36.4 1.0 OG1 B:THR192 4.9 43.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol


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 Native 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complex with 4-Nitrocatechol within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:40.5 occ:1.00 OE2 D:GLU251 2.0 38.2 1.0 O8 D:4NC402 2.1 34.5 1.0 NE2 D:HIS13 2.1 41.1 1.0 NE2 D:HIS62 2.3 44.6 1.0 O7 D:4NC402 2.3 36.5 1.0 OE1 D:GLU251 2.7 39.6 1.0 CD D:GLU251 2.7 40.6 1.0 C2 D:4NC402 2.9 39.0 1.0 C1 D:4NC402 3.0 38.2 1.0 CE1 D:HIS13 3.1 41.6 1.0 CD2 D:HIS13 3.2 41.1 1.0 CE1 D:HIS62 3.2 43.6 1.0 CD2 D:HIS62 3.3 42.5 1.0 OH D:TYR129 3.9 54.3 1.0 CG D:GLU251 4.2 40.5 1.0 ND1 D:HIS13 4.2 42.4 1.0 C3 D:4NC402 4.2 41.6 1.0 NE2 D:HIS195 4.2 82.2 1.0 CG D:HIS13 4.3 42.5 1.0 C6 D:4NC402 4.3 42.4 1.0 ND1 D:HIS62 4.3 43.2 1.0 CG D:HIS62 4.4 44.1 1.0 CB D:PRO61 4.6 37.8 1.0 CG2 D:THR192 4.7 46.3 1.0 CZ D:TYR129 4.8 54.7 1.0 CG D:PRO61 4.9 37.3 1.0 CD2 D:HIS195 4.9 81.0 1.0 OG1 D:THR192 4.9 48.3 1.0

D.F.Li, J.Y.Zhang, Y.J.Hou, L.Liu, Y.Hu, S.J.Liu, D.C.Wang, W.Liu. Structures of Aminophenol Dioxygenase in Complex with Intermediate, Product and Inhibitor Acta Crystallogr.,Sect.D V. 69 32 2013.
ISSN: ISSN 0907-4449
PubMed: 23275161
DOI: 10.1107/S0907444912042072