Iron in PDB 1qjf: Isopenicillin N Synthase From Aspergillus Nidulans (Monocyclic Sulfoxide - Fe Complex)

The structure of Isopenicillin N Synthase From Aspergillus Nidulans (Monocyclic Sulfoxide - Fe Complex), PDB code: 1qjf was solved by P.J.Rutledge, I.J.Clifton, N.I.Burzlaff, P.L.Roach, R.M.Adlington, J.E.Baldwin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.777, 71.186, 101.251, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 20.5

The binding sites of Iron atom in the Isopenicillin N Synthase From Aspergillus Nidulans (Monocyclic Sulfoxide - Fe Complex) (pdb code 1qjf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Isopenicillin N Synthase From Aspergillus Nidulans (Monocyclic Sulfoxide - Fe Complex), PDB code: 1qjf:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase From Aspergillus Nidulans (Monocyclic Sulfoxide - Fe Complex)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Isopenicillin N Synthase From Aspergillus Nidulans (Monocyclic Sulfoxide - Fe Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1334 b:12.9 occ:1.00 OD1 A:ASP216 2.1 12.9 1.0 O28 A:ACS1333 2.1 24.9 1.0 NE2 A:HIS214 2.1 13.2 1.0 O A:HOH2291 2.2 17.0 1.0 NE2 A:HIS270 2.2 12.3 1.0 S44 A:ACS1333 2.4 19.6 1.0 CE1 A:HIS214 3.1 13.3 1.0 CG A:ASP216 3.1 12.2 1.0 CD2 A:HIS214 3.1 12.8 1.0 CE1 A:HIS270 3.2 14.3 1.0 CD2 A:HIS270 3.2 14.4 1.0 S25 A:ACS1333 3.4 26.3 1.0 OD2 A:ASP216 3.4 12.2 1.0 C42 A:ACS1333 3.4 21.6 1.0 C29 A:ACS1333 3.9 38.0 1.0 C24 A:ACS1333 3.9 25.4 1.0 ND1 A:HIS214 4.2 12.6 1.0 ND1 A:HIS270 4.3 13.3 1.0 CG A:HIS214 4.3 12.4 1.0 CG A:HIS270 4.3 13.0 1.0 N21 A:ACS1333 4.3 24.7 1.0 O A:HOH2334 4.4 22.2 1.0 CB A:ASP216 4.5 10.8 1.0 C22 A:ACS1333 4.7 25.6 1.0 CA A:ASP216 4.8 11.3 1.0 C18 A:ACS1333 4.8 20.4 1.0 O A:HOH2292 4.9 17.3 1.0 N A:ASP216 5.0 11.4 1.0

N.I.Burzlaff, P.J.Rutledge, I.J.Clifton, C.M.H.Hensgens, M.Pickford, R.M.Adlington, P.L.Roach, J.E.Baldwin. The Reaction Cycle of Isopenicillin N Synthase Observed By X-Ray Diffraction Nature V. 401 721 1999.
ISSN: ISSN 0028-0836
PubMed: 10537113
DOI: 10.1038/44400