Iron in PDB 1bou: Three-Dimensional Structure of Ligab

All present enzymatic activity of Three-Dimensional Structure of Ligab:
1.13.11.8;

The structure of Three-Dimensional Structure of Ligab, PDB code: 1bou was solved by K.Sugimoto, T.Senda, M.Fukuda, Y.Mitsui, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.00 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.400, 66.500, 119.800, 90.00, 92.50, 90.00
R / Rfree (%)	14.9 / 20.6

The binding sites of Iron atom in the Three-Dimensional Structure of Ligab (pdb code 1bou). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Three-Dimensional Structure of Ligab, PDB code: 1bou:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Three-Dimensional Structure of Ligab


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Three-Dimensional Structure of Ligab within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:21.6 occ:1.00 OE1 B:GLU242 2.1 21.6 1.0 NE2 B:HIS12 2.1 18.8 1.0 NE2 B:HIS61 2.2 18.9 1.0 O B:HOH565 2.3 33.1 1.0 CD B:GLU242 2.9 22.2 1.0 CD2 B:HIS12 3.0 18.8 1.0 CD2 B:HIS61 3.0 14.4 1.0 OD1 B:ASN59 3.1 24.1 1.0 OE2 B:GLU242 3.1 16.4 1.0 CE1 B:HIS12 3.2 14.6 1.0 CE1 B:HIS61 3.2 11.3 1.0 ND2 B:ASN59 3.7 17.9 1.0 O B:HOH546 3.8 44.0 1.0 CG B:ASN59 3.8 18.2 1.0 O A:HOH159 4.1 24.6 1.0 CG B:HIS12 4.2 17.7 1.0 CG B:HIS61 4.2 17.2 1.0 ND1 B:HIS12 4.2 20.4 1.0 ND1 B:HIS61 4.3 17.1 1.0 CG B:GLU242 4.3 19.9 1.0 O B:HOH510 4.6 22.9 1.0 OH A:TYR90 4.6 26.6 1.0 NE2 B:HIS127 4.7 18.7 1.0 O B:ASN59 4.8 18.0 1.0 CE2 A:TYR90 4.9 22.8 1.0 CA B:GLY191 4.9 19.7 1.0

Iron binding site 2 out of 2 in the Three-Dimensional Structure of Ligab


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Three-Dimensional Structure of Ligab within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:31.1 occ:1.00 NE2 D:HIS12 2.0 22.8 1.0 NE2 D:HIS61 2.0 19.6 1.0 OE1 D:GLU242 2.1 29.1 1.0 O D:HOH551 2.2 26.6 1.0 CD D:GLU242 2.8 25.6 1.0 CE1 D:HIS61 2.9 20.7 1.0 CD2 D:HIS12 3.0 25.5 1.0 OD1 D:ASN59 3.0 29.3 1.0 CE1 D:HIS12 3.0 21.6 1.0 OE2 D:GLU242 3.1 21.8 1.0 CD2 D:HIS61 3.2 19.9 1.0 ND2 D:ASN59 3.6 19.7 1.0 CG D:ASN59 3.7 23.3 1.0 O D:HOH545 3.8 34.0 1.0 O C:HOH141 4.0 33.7 1.0 ND1 D:HIS61 4.1 19.4 1.0 ND1 D:HIS12 4.1 24.8 1.0 CG D:HIS12 4.1 26.7 1.0 CG D:GLU242 4.1 24.4 1.0 CG D:HIS61 4.2 21.3 1.0 OH C:TYR90 4.6 33.6 1.0 NE2 D:HIS127 4.6 27.4 1.0 O D:ASN59 4.8 26.4 1.0 O D:HOH513 4.8 34.9 1.0 CA D:GLY191 4.9 23.7 1.0 CE2 C:TYR90 5.0 34.0 1.0 CZ C:TYR90 5.0 33.0 1.0

K.Sugimoto, T.Senda, H.Aoshima, E.Masai, M.Fukuda, Y.Mitsui. Crystal Structure of An Aromatic Ring Opening Dioxygenase Ligab, A Protocatechuate 4,5-Dioxygenase, Under Aerobic Conditions. Structure V. 7 953 1999.
ISSN: ISSN 0969-2126
PubMed: 10467151
DOI: 10.1016/S0969-2126(99)80122-1