Iron in PDB 3chi: Crystal Structure of Di-Iron Aurf (Monoclinic Form)

The structure of Crystal Structure of Di-Iron Aurf (Monoclinic Form), PDB code: 3chi 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 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.425, 73.316, 74.695, 90.00, 100.92, 90.00
R / Rfree (%)	22 / 27.7

The binding sites of Iron atom in the Crystal Structure of Di-Iron Aurf (Monoclinic Form) (pdb code 3chi). 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 (Monoclinic Form), PDB code: 3chi:
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 (Monoclinic Form)


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 (Monoclinic Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:21.0 occ:1.00 FE1 A:FEO501 0.0 21.0 1.0 O A:FEO501 1.9 22.0 1.0 OE1 A:GLU101 2.0 45.8 1.0 OE1 A:GLU136 2.2 31.8 1.0 O A:HOH665 2.2 31.3 1.0 ND1 A:HIS139 2.3 23.1 1.0 NE2 A:HIS223 2.4 32.3 1.0 CD A:GLU101 2.7 47.8 1.0 OE2 A:GLU101 2.7 52.3 1.0 CE1 A:HIS139 3.2 26.0 1.0 CD A:GLU136 3.2 32.5 1.0 CE1 A:HIS223 3.2 32.8 1.0 CG A:HIS139 3.3 27.3 1.0 CD2 A:HIS223 3.3 30.8 1.0 FE2 A:FEO501 3.5 19.4 1.0 CB A:HIS139 3.6 27.8 1.0 OE2 A:GLU136 3.6 33.5 1.0 O A:HOH680 4.0 48.9 1.0 CG A:GLU101 4.1 39.8 1.0 NE2 A:HIS139 4.3 28.0 1.0 ND1 A:HIS223 4.3 33.5 1.0 CD2 A:HIS139 4.4 28.2 1.0 CG A:HIS223 4.4 31.6 1.0 O A:HOH643 4.4 49.6 1.0 OE2 A:GLU227 4.5 38.0 1.0 CA A:GLU136 4.5 29.0 1.0 CG A:GLU136 4.5 30.3 1.0 OE2 A:GLU196 4.7 37.2 1.0 CB A:GLU136 4.8 28.1 1.0 ND1 A:HIS230 4.8 27.3 1.0 CE1 A:HIS230 4.8 26.0 1.0 CD A:GLU227 4.9 39.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Di-Iron Aurf (Monoclinic Form)


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 (Monoclinic Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:19.4 occ:1.00 FE2 A:FEO501 0.0 19.4 1.0 O A:FEO501 1.9 22.0 1.0 OE1 A:GLU196 2.0 29.1 1.0 OE2 A:GLU136 2.1 33.5 1.0 ND1 A:HIS230 2.2 27.3 1.0 OE2 A:GLU227 2.2 38.0 1.0 CD A:GLU196 2.7 33.6 1.0 OE2 A:GLU196 2.7 37.2 1.0 CD A:GLU136 3.0 32.5 1.0 CE1 A:HIS230 3.1 26.0 1.0 CD A:GLU227 3.2 39.5 1.0 CG A:HIS230 3.2 29.0 1.0 OE1 A:GLU136 3.3 31.8 1.0 FE1 A:FEO501 3.5 21.0 1.0 OE1 A:GLU227 3.5 45.1 1.0 CB A:HIS230 3.6 28.3 1.0 O A:HOH665 3.6 31.3 1.0 CG A:GLU196 4.2 31.6 1.0 OE2 A:GLU101 4.2 52.3 1.0 NE2 A:HIS230 4.2 25.7 1.0 CD2 A:HIS230 4.3 27.2 1.0 CG A:GLU136 4.4 30.3 1.0 CG A:GLU227 4.5 36.3 1.0 CE1 A:HIS139 4.6 26.0 1.0 CE2 A:PHE109 4.6 23.7 1.0 CA A:GLU227 4.6 30.8 1.0 ND1 A:HIS139 4.6 23.1 1.0 O A:HOH680 4.7 48.9 1.0 CZ A:PHE109 4.8 31.1 1.0 CB A:GLU227 4.8 31.0 1.0 CB A:GLU196 4.8 32.4 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Di-Iron Aurf (Monoclinic Form)


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 (Monoclinic Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:26.1 occ:1.00 FE1 B:FEO501 0.0 26.1 1.0 O B:FEO501 1.8 30.9 1.0 OE1 B:GLU196 1.9 39.2 1.0 OE2 B:GLU136 2.1 34.4 1.0 ND1 B:HIS230 2.2 31.9 1.0 OE2 B:GLU227 2.2 40.7 1.0 CD B:GLU196 2.7 41.2 1.0 OE2 B:GLU196 2.8 43.2 1.0 CD B:GLU136 3.0 30.5 1.0 CE1 B:HIS230 3.1 31.6 1.0 CD B:GLU227 3.1 41.2 1.0 OE1 B:GLU136 3.2 31.8 1.0 CG B:HIS230 3.2 32.5 1.0 OE1 B:GLU227 3.4 45.7 1.0 FE2 B:FEO501 3.4 29.3 1.0 CB B:HIS230 3.6 30.7 1.0 O B:HOH633 3.9 42.0 1.0 OE2 B:GLU101 4.1 42.1 1.0 CG B:GLU196 4.1 37.8 1.0 NE2 B:HIS230 4.2 31.4 1.0 CD2 B:HIS230 4.3 31.4 1.0 CG B:GLU136 4.4 28.5 1.0 CG B:GLU227 4.5 36.6 1.0 CE1 B:HIS139 4.5 26.8 1.0 CE2 B:PHE109 4.6 31.1 1.0 ND1 B:HIS139 4.6 26.1 1.0 CA B:GLU227 4.7 32.1 1.0 CB B:GLU196 4.7 36.8 1.0 CZ B:PHE109 4.8 33.2 1.0 CB B:GLU227 4.8 32.5 1.0 O B:HOH669 4.9 38.6 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Di-Iron Aurf (Monoclinic Form)


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 (Monoclinic Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:29.3 occ:1.00 FE2 B:FEO501 0.0 29.3 1.0 OE2 B:GLU101 1.4 42.1 1.0 ND1 B:HIS139 2.2 26.1 1.0 OE1 B:GLU136 2.2 31.8 1.0 O B:FEO501 2.3 30.9 1.0 NE2 B:HIS223 2.4 30.3 1.0 CD B:GLU101 2.6 37.0 1.0 O B:HOH633 2.7 42.0 1.0 CE1 B:HIS139 3.0 26.8 1.0 OE1 B:GLU101 3.1 42.3 1.0 CG B:HIS139 3.2 27.5 1.0 CD2 B:HIS223 3.3 30.0 1.0 CD B:GLU136 3.3 30.5 1.0 CE1 B:HIS223 3.3 31.1 1.0 FE1 B:FEO501 3.4 26.1 1.0 CB B:HIS139 3.6 27.0 1.0 OE2 B:GLU136 3.7 34.4 1.0 CG B:GLU101 3.8 36.0 1.0 OE1 B:GLU227 4.0 45.7 1.0 NE2 B:HIS139 4.1 26.8 1.0 CD2 B:HIS139 4.2 26.3 1.0 ND1 B:HIS223 4.3 29.7 1.0 CG B:HIS223 4.4 31.4 1.0 OE2 B:GLU227 4.4 40.7 1.0 CD B:GLU227 4.5 41.2 1.0 CA B:GLU136 4.5 28.5 1.0 CG B:GLU136 4.6 28.5 1.0 OE2 B:GLU196 4.6 43.2 1.0 ND1 B:HIS230 4.7 31.9 1.0 CE1 B:HIS230 4.7 31.6 1.0 CB B:GLU136 4.8 26.6 1.0 CB B:GLU101 5.0 35.1 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