Iron in PDB 3zky: Isopenicillin N Synthase with Substrate Analogue Ahcmc

All present enzymatic activity of Isopenicillin N Synthase with Substrate Analogue Ahcmc:
1.21.3.1;

The structure of Isopenicillin N Synthase with Substrate Analogue Ahcmc, PDB code: 3zky was solved by A.Daruzzaman, I.J.Clifton, P.J.Rutledge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.14 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.705, 71.290, 100.920, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 18.2

The binding sites of Iron atom in the Isopenicillin N Synthase with Substrate Analogue Ahcmc (pdb code 3zky). 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 Substrate Analogue Ahcmc, PDB code: 3zky:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase with Substrate Analogue Ahcmc


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 Substrate Analogue Ahcmc within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1332 b:8.3 occ:1.00 S1 A:WT41333 2.0 23.6 0.5 OD1 A:ASP216 2.1 7.4 1.0 O A:HOH2176 2.1 11.4 1.0 NE2 A:HIS214 2.2 6.6 1.0 NE2 A:HIS270 2.2 7.1 1.0 S A:WT41333 2.3 17.9 0.5 S1 A:WT41333 2.6 9.9 0.5 S A:WT41333 2.6 14.2 0.5 C6 A:WT41333 3.0 25.7 0.5 CG A:ASP216 3.1 7.4 1.0 CE1 A:HIS214 3.2 7.0 1.0 CD2 A:HIS214 3.2 6.9 1.0 CE1 A:HIS270 3.2 7.2 1.0 CD2 A:HIS270 3.2 7.1 1.0 OD2 A:ASP216 3.4 7.7 1.0 C A:WT41333 3.5 14.7 0.5 C1 A:WT41333 3.6 23.9 0.5 C A:WT41333 3.7 23.1 0.5 C1 A:WT41333 3.7 14.5 0.5 C5 A:WT41333 4.2 23.0 0.5 O A:HOH2202 4.2 16.9 1.0 C6 A:WT41333 4.3 16.3 0.5 ND1 A:HIS214 4.3 7.3 1.0 ND1 A:HIS270 4.3 7.2 1.0 CG A:HIS214 4.3 7.1 1.0 CG A:HIS270 4.4 7.2 1.0 C2 A:WT41333 4.4 23.3 0.5 CB A:ASP216 4.5 7.1 1.0 C3 A:WT41333 4.8 23.8 0.5 C5 A:WT41333 4.8 15.3 0.5 CA A:ASP216 4.8 7.2 1.0 N A:WT41333 4.9 14.1 0.5 N A:WT41333 4.9 24.1 0.5 O A:WT41333 4.9 27.8 0.5 C2 A:WT41333 4.9 12.7 0.5 O A:HOH2177 4.9 16.8 1.0 N A:ASP216 5.0 7.6 1.0

A.Daruzzaman, I.J.Clifton, R.M.Adlington, J.E.Baldwin, P.J.Rutledge. The Interaction of Isopenicillin N Synthase with Homologated Substrate Analogues Delta-(L-Alpha-Aminoadipoyl)-L-Homocysteinyl-D-Xaa Characterised By Protein Crystallography. Chembiochem V. 14 599 2013.
ISSN: ISSN 1439-4227
PubMed: 23468426
DOI: 10.1002/CBIC.201200728