Iron in PDB 3chu: Crystal Structure of Di-Iron Aurf

The structure of Crystal Structure of Di-Iron Aurf, PDB code: 3chu was solved by H.Zhang, J.S.Brunzelle, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.979, 72.534, 138.792, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 26.1

The binding sites of Iron atom in the Crystal Structure of Di-Iron Aurf (pdb code 3chu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Di-Iron Aurf, PDB code: 3chu:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Di-Iron Aurf


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 Di-Iron Aurf within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:25.2 occ:1.00 FE1 A:FEO501 0.0 25.2 1.0 OE1 A:GLU101 2.1 40.9 1.0 O A:FEO501 2.1 21.1 1.0 OE1 A:GLU136 2.2 24.4 1.0 ND1 A:HIS139 2.4 25.3 1.0 NE2 A:HIS223 2.4 27.1 1.0 CD A:GLU101 2.9 40.8 1.0 OE2 A:GLU101 3.2 43.1 1.0 CE1 A:HIS223 3.2 27.9 1.0 CD A:GLU136 3.2 24.4 1.0 CE1 A:HIS139 3.3 26.3 1.0 CD2 A:HIS223 3.3 28.6 1.0 CG A:HIS139 3.3 24.4 1.0 FE2 A:FEO501 3.5 24.1 1.0 CB A:HIS139 3.6 23.4 1.0 OE2 A:GLU136 3.6 27.1 1.0 ND1 A:HIS223 4.3 27.9 1.0 CG A:GLU101 4.3 36.0 1.0 CG A:HIS223 4.4 27.6 1.0 NE2 A:HIS139 4.4 26.6 1.0 CD2 A:HIS139 4.4 25.4 1.0 CA A:GLU136 4.4 24.4 1.0 OE2 A:GLU227 4.5 37.3 1.0 CG A:GLU136 4.5 24.7 1.0 OE2 A:GLU196 4.6 37.4 1.0 CB A:GLU136 4.8 23.5 1.0 ND1 A:HIS230 4.8 22.7 1.0 CE1 A:HIS230 4.9 20.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Di-Iron Aurf


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 Di-Iron Aurf within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:24.1 occ:1.00 FE2 A:FEO501 0.0 24.1 1.0 O A:FEO501 2.0 21.1 1.0 OE1 A:GLU196 2.0 36.6 1.0 OE2 A:GLU136 2.1 27.1 1.0 OE2 A:GLU227 2.2 37.3 1.0 ND1 A:HIS230 2.3 22.7 1.0 OE2 A:GLU196 2.7 37.4 1.0 CD A:GLU196 2.7 35.7 1.0 CD A:GLU136 3.0 24.4 1.0 CE1 A:HIS230 3.2 20.4 1.0 CG A:HIS230 3.3 22.8 1.0 OE1 A:GLU136 3.3 24.4 1.0 CD A:GLU227 3.3 39.2 1.0 FE1 A:FEO501 3.5 25.2 1.0 CB A:HIS230 3.6 24.7 1.0 OE1 A:GLU227 3.9 44.5 1.0 CG A:GLU196 4.2 34.2 1.0 NE2 A:HIS230 4.3 19.2 1.0 CD2 A:HIS230 4.4 21.7 1.0 CG A:GLU136 4.4 24.7 1.0 CG A:GLU227 4.6 33.5 1.0 CA A:GLU227 4.6 28.4 1.0 CE2 A:PHE109 4.6 23.8 1.0 CB A:GLU227 4.7 28.6 1.0 ND1 A:HIS139 4.8 25.3 1.0 CE1 A:HIS139 4.8 26.3 1.0 OE2 A:GLU101 4.8 43.1 1.0 CB A:GLU196 4.9 33.0 1.0 CZ A:PHE109 4.9 24.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Di-Iron Aurf


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 Di-Iron Aurf within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:20.0 occ:1.00 FE1 B:FEO501 0.0 20.0 1.0 OE2 B:GLU227 1.9 37.7 1.0 OE1 B:GLU196 2.0 28.2 1.0 OE2 B:GLU136 2.0 30.1 1.0 O B:FEO501 2.0 14.8 1.0 ND1 B:HIS230 2.1 22.1 1.0 CD B:GLU196 2.7 32.4 1.0 OE2 B:GLU196 2.7 31.1 1.0 CD B:GLU136 3.0 27.6 1.0 CD B:GLU227 3.0 37.8 1.0 CE1 B:HIS230 3.1 23.4 1.0 CG B:HIS230 3.2 27.2 1.0 OE1 B:GLU136 3.3 23.4 1.0 OE1 B:GLU227 3.5 43.0 1.0 FE2 B:FEO501 3.5 19.6 1.0 CB B:HIS230 3.6 26.7 1.0 CG B:GLU196 4.1 30.3 1.0 NE2 B:HIS230 4.2 25.8 1.0 CD2 B:HIS230 4.3 24.5 1.0 CG B:GLU227 4.3 32.8 1.0 CG B:GLU136 4.4 26.9 1.0 CA B:GLU227 4.5 28.1 1.0 CE1 B:HIS139 4.7 26.8 1.0 ND1 B:HIS139 4.7 26.4 1.0 CE2 B:PHE109 4.7 31.5 1.0 CB B:GLU227 4.8 29.1 1.0 CB B:GLU196 4.8 29.8 1.0 CZ B:PHE109 4.9 32.0 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Di-Iron Aurf


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Di-Iron Aurf within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:19.6 occ:1.00 FE2 B:FEO501 0.0 19.6 1.0 O B:FEO501 1.9 14.8 1.0 OE1 B:GLU136 2.0 23.4 1.0 OE1 B:GLU101 2.1 40.1 1.0 ND1 B:HIS139 2.3 26.4 1.0 NE2 B:HIS223 2.3 30.9 1.0 CD B:GLU136 3.1 27.6 1.0 CD B:GLU101 3.1 39.0 1.0 CD2 B:HIS223 3.1 29.3 1.0 CE1 B:HIS139 3.2 26.8 1.0 CE1 B:HIS223 3.3 31.3 1.0 CG B:HIS139 3.3 25.9 1.0 OE2 B:GLU136 3.5 30.1 1.0 FE1 B:FEO501 3.5 20.0 1.0 CB B:HIS139 3.6 25.7 1.0 CG B:GLU101 3.7 36.3 1.0 OE1 B:GLU227 4.0 43.0 1.0 OE2 B:GLU227 4.1 37.7 1.0 OE2 B:GLU101 4.1 41.5 1.0 CG B:HIS223 4.3 29.2 1.0 ND1 B:HIS223 4.3 31.9 1.0 NE2 B:HIS139 4.3 27.6 1.0 CD B:GLU227 4.3 37.8 1.0 CD2 B:HIS139 4.4 25.8 1.0 CG B:GLU136 4.4 26.9 1.0 CA B:GLU136 4.5 27.1 1.0 OE2 B:GLU196 4.6 31.1 1.0 CB B:GLU136 4.7 26.2 1.0 ND1 B:HIS230 4.8 22.1 1.0 CE1 B:HIS230 4.8 23.4 1.0

Y.S.Choi, H.Zhang, J.S.Brunzelle, S.K.Nair, H.Zhao. In Vitro Reconstitution and Crystal Structure of P-Aminobenzoate N-Oxygenase (Aurf) Involved in Aureothin Biosynthesis. Proc.Natl.Acad.Sci.Usa V. 105 6858 2008.
ISSN: ISSN 0027-8424
PubMed: 18458342
DOI: 10.1073/PNAS.0712073105