Iron in PDB 2jb4: Isopenicillin N Synthase with A 2-Thiabicycloheptan-6-One Product Analogue

All present enzymatic activity of Isopenicillin N Synthase with A 2-Thiabicycloheptan-6-One Product Analogue:
1.21.3.1;

The structure of Isopenicillin N Synthase with A 2-Thiabicycloheptan-6-One Product Analogue, PDB code: 2jb4 was solved by A.C.Stewart, I.J.Clifton, R.M.Adlington, J.E.Baldwin, P.J.Rutledge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.74 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.677, 71.273, 100.906, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 17.6

The binding sites of Iron atom in the Isopenicillin N Synthase with A 2-Thiabicycloheptan-6-One Product Analogue (pdb code 2jb4). 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 A 2-Thiabicycloheptan-6-One Product Analogue, PDB code: 2jb4:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase with A 2-Thiabicycloheptan-6-One Product Analogue


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 A 2-Thiabicycloheptan-6-One Product Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1333 b:8.6 occ:0.60 O A:HOH2289 2.1 14.3 1.0 NE2 A:HIS214 2.1 8.6 1.0 OD1 A:ASP216 2.1 10.4 1.0 NE2 A:HIS270 2.2 10.0 1.0 O A:HOH2285 2.3 12.3 0.4 S17 A:A141332 2.9 14.7 0.6 CE1 A:HIS214 3.1 9.9 1.0 CE1 A:HIS270 3.1 10.0 1.0 CG A:ASP216 3.1 10.7 1.0 CD2 A:HIS214 3.1 8.7 1.0 CD2 A:HIS270 3.1 9.1 1.0 C37 A:A141332 3.3 15.3 0.6 OD2 A:ASP216 3.4 9.1 1.0 C32 A:A141332 3.8 11.2 0.6 C16 A:A141332 3.9 13.3 0.6 O A:HOH2325 4.1 23.5 1.0 ND1 A:HIS214 4.2 9.2 1.0 ND1 A:HIS270 4.2 8.0 1.0 CG A:HIS270 4.2 9.0 1.0 CG A:HIS214 4.2 8.9 1.0 C33 A:A141332 4.4 15.1 0.6 CB A:ASP216 4.5 8.1 1.0 CA A:ASP216 4.8 8.4 1.0 N A:ASP216 4.9 8.4 1.0 C12 A:A141332 5.0 15.5 0.6

A.C.Stewart, I.J.Clifton, R.M.Adlington, J.E.Baldwin, P.J.Rutledge. A Cyclobutanone Analogue Mimics Penicillin in Binding to Isopenicillin N Synthase. Chembiochem V. 8 2003 2007.
ISSN: ISSN 1439-4227
PubMed: 17907118
DOI: 10.1002/CBIC.200700176