Iron in PDB 3vsj: Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products

All present enzymatic activity of Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products:
1.13.11.8;

The structure of Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products, PDB code: 3vsj 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)	39.87 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	270.240, 48.390, 108.550, 90.00, 109.57, 90.00
R / Rfree (%)	19 / 23.4

The structure of Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products (pdb code 3vsj). 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 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products, PDB code: 3vsj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products


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 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:29.4 occ:1.00 OE2 B:GLU251 2.0 21.7 1.0 NE2 B:HIS62 2.2 21.6 1.0 NE2 B:HIS13 2.2 22.8 1.0 O B:HOH722 2.3 21.9 1.0 N B:2XP402 2.4 29.8 0.7 O3 B:2XP402 2.5 30.7 0.7 C1 B:2XP402 2.8 30.4 0.7 CD B:GLU251 3.0 22.2 1.0 CE1 B:HIS62 3.0 21.4 1.0 C2 B:2XP402 3.0 30.0 0.7 CE1 B:HIS13 3.1 22.9 1.0 CD2 B:HIS13 3.3 22.4 1.0 CD2 B:HIS62 3.3 21.5 1.0 OE1 B:GLU251 3.4 21.9 1.0 O2 B:2XP402 3.6 31.8 0.7 O B:HOH664 4.1 24.5 1.0 NE2 B:HIS195 4.2 32.6 1.0 ND1 B:HIS62 4.2 21.9 1.0 O B:HOH720 4.2 25.4 1.0 ND1 B:HIS13 4.3 22.4 1.0 CG B:GLU251 4.3 22.8 1.0 CG B:HIS62 4.4 21.0 1.0 CG B:HIS13 4.4 23.3 1.0 C3 B:2XP402 4.5 29.7 0.7 O B:HOH532 4.5 27.5 1.0 O B:HOH501 4.6 11.7 1.0 O1 B:2XP402 4.7 30.4 0.7 CD2 B:HIS195 4.8 32.2 1.0 CB B:PRO61 4.9 21.2 1.0 CG B:PRO61 5.0 21.0 1.0 CG2 B:THR192 5.0 27.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products


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 1,6-Apd (2-Animophenol-1,6-Dioxygenase) Complexed with Intermediate Products within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:27.0 occ:1.00 OE2 D:GLU251 2.0 20.1 1.0 NE2 D:HIS13 2.1 23.0 1.0 O D:OH403 2.2 24.9 1.0 NE2 D:HIS62 2.2 21.9 1.0 O1 D:2X7402 2.4 33.8 1.0 N D:2X7402 2.5 33.2 1.0 CD D:GLU251 3.0 21.3 1.0 CE1 D:HIS13 3.1 23.3 1.0 CD2 D:HIS13 3.1 22.6 1.0 C1 D:2X7402 3.1 33.7 1.0 CE1 D:HIS62 3.2 22.0 1.0 C2 D:2X7402 3.2 33.4 1.0 CD2 D:HIS62 3.2 21.5 1.0 OE1 D:GLU251 3.3 20.5 1.0 O D:HOH578 4.0 16.3 1.0 NE2 D:HIS195 4.1 35.6 1.0 ND1 D:HIS13 4.2 22.8 1.0 CG D:HIS13 4.3 23.3 1.0 CG D:GLU251 4.3 21.9 1.0 ND1 D:HIS62 4.3 21.5 1.0 O D:HOH507 4.3 16.0 1.0 CG D:HIS62 4.4 20.8 1.0 O2 D:2X7402 4.5 34.4 1.0 O D:HOH503 4.5 20.9 1.0 C3 D:2X7402 4.6 33.4 1.0 O D:HOH617 4.7 19.6 1.0 CD2 D:HIS195 4.8 35.0 1.0 CG2 D:THR192 4.8 26.8 1.0 CB D:PRO61 4.9 19.6 1.0 O D:HOH701 4.9 46.2 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