Iron in PDB 3cht: Crystal Structure of Di-Iron Aurf with Partially Bound Ligand

The structure of Crystal Structure of Di-Iron Aurf with Partially Bound Ligand, PDB code: 3cht 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 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.143, 77.188, 140.405, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 25.6

The binding sites of Iron atom in the Crystal Structure of Di-Iron Aurf with Partially Bound Ligand (pdb code 3cht). 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 with Partially Bound Ligand, PDB code: 3cht:
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 with Partially Bound Ligand


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 with Partially Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:25.0 occ:1.00 FE1 A:FEO501 0.0 25.0 1.0 O A:FEO501 1.9 25.4 1.0 OE1 A:GLU196 2.0 41.7 1.0 OE2 A:GLU136 2.1 40.8 1.0 OE2 A:GLU227 2.1 46.2 1.0 ND1 A:HIS230 2.2 37.0 1.0 CD A:GLU196 2.7 44.3 1.0 OE2 A:GLU196 2.8 44.1 1.0 CD A:GLU136 3.0 39.9 1.0 O1' A:4NB502 3.1 64.6 1.0 CE1 A:HIS230 3.1 34.8 1.0 CD A:GLU227 3.2 47.1 1.0 OE1 A:GLU136 3.3 41.5 1.0 CG A:HIS230 3.3 36.2 1.0 FE2 A:FEO501 3.4 26.6 1.0 CB A:HIS230 3.6 35.8 1.0 OE1 A:GLU227 3.7 51.8 1.0 N A:4NB502 4.1 65.0 1.0 CG A:GLU196 4.2 40.7 1.0 NE2 A:HIS230 4.3 35.2 1.0 CD2 A:HIS230 4.4 36.3 1.0 CG A:GLU136 4.4 35.9 1.0 OE2 A:GLU101 4.5 52.9 1.0 O2' A:4NB502 4.5 64.7 1.0 CG A:GLU227 4.6 42.2 1.0 CA A:GLU227 4.6 37.1 1.0 CE2 A:PHE109 4.7 41.7 1.0 ND1 A:HIS139 4.7 38.3 1.0 CE1 A:HIS139 4.8 35.1 1.0 CB A:GLU227 4.8 37.1 1.0 CB A:GLU196 4.9 39.7 1.0 NE2 A:HIS223 5.0 38.6 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Di-Iron Aurf with Partially Bound Ligand


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 with Partially Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:26.6 occ:1.00 FE2 A:FEO501 0.0 26.6 1.0 OE1 A:GLU101 2.0 45.8 1.0 O A:FEO501 2.1 25.4 1.0 OE1 A:GLU136 2.2 41.5 1.0 NE2 A:HIS223 2.3 38.6 1.0 ND1 A:HIS139 2.3 38.3 1.0 O1' A:4NB502 2.6 64.6 1.0 CD A:GLU101 2.9 49.4 1.0 OE2 A:GLU101 3.1 52.9 1.0 CD2 A:HIS223 3.1 39.3 1.0 CE1 A:HIS223 3.2 39.3 1.0 CE1 A:HIS139 3.2 35.1 1.0 CD A:GLU136 3.3 39.9 1.0 CG A:HIS139 3.3 37.0 1.0 FE1 A:FEO501 3.4 25.0 1.0 CB A:HIS139 3.7 34.9 1.0 OE2 A:GLU136 3.7 40.8 1.0 N A:4NB502 3.7 65.0 1.0 C5 A:4NB502 4.2 65.1 1.0 OE2 A:GLU227 4.2 46.2 1.0 C4 A:4NB502 4.2 64.9 1.0 ND1 A:HIS223 4.2 38.5 1.0 CG A:HIS223 4.2 38.0 1.0 CG A:GLU101 4.3 45.5 1.0 NE2 A:HIS139 4.4 37.0 1.0 CD2 A:HIS139 4.4 36.3 1.0 CA A:GLU136 4.6 35.1 1.0 CG A:GLU136 4.6 35.9 1.0 O2' A:4NB502 4.7 64.7 1.0 CD A:GLU227 4.7 47.1 1.0 ND1 A:HIS230 4.7 37.0 1.0 OE2 A:GLU196 4.8 44.1 1.0 CE1 A:HIS230 4.8 34.8 1.0 OE1 A:GLU227 4.8 51.8 1.0 CB A:GLU136 4.8 34.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Di-Iron Aurf with Partially Bound Ligand


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 with Partially Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:30.7 occ:1.00 FE1 B:FEO501 0.0 30.7 1.0 OE1 B:GLU101 2.0 40.9 1.0 O B:FEO501 2.1 30.1 1.0 OE1 B:GLU136 2.2 40.4 1.0 ND1 B:HIS139 2.3 33.2 1.0 NE2 B:HIS223 2.3 35.6 1.0 CD B:GLU101 3.1 45.3 1.0 CE1 B:HIS139 3.2 33.5 1.0 CE1 B:HIS223 3.2 37.1 1.0 CD2 B:HIS223 3.2 34.7 1.0 CD B:GLU136 3.3 40.0 1.0 CG B:HIS139 3.3 33.1 1.0 FE2 B:FEO501 3.4 30.8 1.0 CB B:HIS139 3.7 33.3 1.0 OE2 B:GLU136 3.7 40.5 1.0 CG B:GLU101 3.9 40.6 1.0 OE2 B:GLU101 4.1 50.8 1.0 ND1 B:HIS223 4.2 35.1 1.0 CG B:HIS223 4.3 37.0 1.0 NE2 B:HIS139 4.3 33.9 1.0 OE2 B:GLU227 4.3 43.7 1.0 CD2 B:HIS139 4.4 33.2 1.0 CA B:GLU136 4.6 33.7 1.0 CG B:GLU136 4.6 35.0 1.0 OE1 B:GLU227 4.6 50.2 1.0 CD B:GLU227 4.7 46.0 1.0 ND1 B:HIS230 4.8 35.7 1.0 CE1 B:HIS230 4.8 34.3 1.0 CB B:GLU136 4.9 34.4 1.0 OE2 B:GLU196 4.9 42.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Di-Iron Aurf with Partially Bound Ligand


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 with Partially Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:30.8 occ:1.00 FE2 B:FEO501 0.0 30.8 1.0 OE1 B:GLU196 2.0 38.1 1.0 O B:FEO501 2.1 30.1 1.0 OE2 B:GLU227 2.1 43.7 1.0 OE2 B:GLU136 2.1 40.5 1.0 ND1 B:HIS230 2.2 35.7 1.0 CD B:GLU196 2.8 40.9 1.0 OE2 B:GLU196 3.0 42.8 1.0 CD B:GLU136 3.1 40.0 1.0 CE1 B:HIS230 3.1 34.3 1.0 CD B:GLU227 3.2 46.0 1.0 CG B:HIS230 3.3 34.8 1.0 OE1 B:GLU136 3.3 40.4 1.0 FE1 B:FEO501 3.4 30.7 1.0 OE1 B:GLU227 3.5 50.2 1.0 CB B:HIS230 3.6 35.5 1.0 CG B:GLU196 4.2 38.2 1.0 NE2 B:HIS230 4.3 33.3 1.0 CD2 B:HIS230 4.4 33.0 1.0 CG B:GLU136 4.4 35.0 1.0 CG B:GLU227 4.5 41.0 1.0 CE2 B:PHE109 4.6 34.1 1.0 CA B:GLU227 4.7 36.6 1.0 CE1 B:HIS139 4.7 33.5 1.0 ND1 B:HIS139 4.7 33.2 1.0 CB B:GLU227 4.8 36.7 1.0 CB B:GLU196 4.9 38.4 1.0 CZ B:PHE109 4.9 35.7 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