Iron in PDB 3zoi: Isopenicillin N Synthase with Ac-O-Methyl-D-Threonine

All present enzymatic activity of Isopenicillin N Synthase with Ac-O-Methyl-D-Threonine:
1.21.3.1;

The structure of Isopenicillin N Synthase with Ac-O-Methyl-D-Threonine, PDB code: 3zoi was solved by P.J.Rutledge, I.J.Clifton, W.Ge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	11.96 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.480, 70.790, 100.510, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 20.2

The binding sites of Iron atom in the Isopenicillin N Synthase with Ac-O-Methyl-D-Threonine (pdb code 3zoi). 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 with Ac-O-Methyl-D-Threonine, PDB code: 3zoi:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase with Ac-O-Methyl-D-Threonine


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 with Ac-O-Methyl-D-Threonine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1333 b:16.9 occ:1.00 OD1 A:ASP216 2.1 16.2 1.0 O A:HOH2178 2.1 16.1 1.0 NE2 A:HIS214 2.2 14.9 1.0 NE2 A:HIS270 2.2 16.5 1.0 O A:HOH2173 2.4 19.1 1.0 S37 A:M2W1332 2.4 16.1 1.0 CG A:ASP216 3.1 15.5 1.0 CE1 A:HIS214 3.1 16.3 1.0 CE1 A:HIS270 3.1 15.4 1.0 CD2 A:HIS214 3.2 15.9 1.0 CD2 A:HIS270 3.3 15.5 1.0 C35 A:M2W1332 3.4 15.3 1.0 OD2 A:ASP216 3.4 14.8 1.0 O41 A:M2W1332 4.2 14.7 1.0 ND1 A:HIS270 4.3 15.8 1.0 ND1 A:HIS214 4.3 15.8 1.0 CG A:HIS214 4.4 15.3 1.0 CG A:HIS270 4.4 15.4 1.0 O A:HOH2198 4.5 18.1 1.0 C46 A:M2W1332 4.5 16.3 1.0 CB A:ASP216 4.5 15.2 1.0 O A:HOH2229 4.6 23.0 1.0 CA A:ASP216 4.7 14.7 1.0 C5 A:M2W1332 4.7 16.7 1.0 N2 A:M2W1332 4.7 15.2 1.0 C3 A:M2W1332 4.7 15.2 1.0 C42 A:M2W1332 4.8 17.7 1.0 O A:HOH2179 4.9 15.4 1.0 N A:ASP216 5.0 15.4 1.0 C1 A:M2W1332 5.0 16.3 1.0

I.J.Clifton, W.Ge, R.M.Adlington, J.E.Baldwin, P.J.Rutledge. The Crystal Structure of An Isopenicillin N Synthase Complex with An Ethereal Substrate Analogue Reveals Water in the Oxygen Binding Site. Febs Lett. V. 587 2705 2013.
ISSN: ISSN 0014-5793
PubMed: 23860486
DOI: 10.1016/J.FEBSLET.2013.07.016