Iron in PDB 8py8: Isopenicillin N Synthase in Complex with Fe, Acdv and O2 After 2S O2 Exposure

All present enzymatic activity of Isopenicillin N Synthase in Complex with Fe, Acdv and O2 After 2S O2 Exposure:
1.21.3.1;

The structure of Isopenicillin N Synthase in Complex with Fe, Acdv and O2 After 2S O2 Exposure, PDB code: 8py8 was solved by P.Rabe, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.49 / 1.46
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.721, 75.241, 101.732, 90, 90, 90
R / Rfree (%)	16.5 / 19.1

The binding sites of Iron atom in the Isopenicillin N Synthase in Complex with Fe, Acdv and O2 After 2S O2 Exposure (pdb code 8py8). 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 in Complex with Fe, Acdv and O2 After 2S O2 Exposure, PDB code: 8py8:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase in Complex with Fe, Acdv and O2 After 2S O2 Exposure


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 in Complex with Fe, Acdv and O2 After 2S O2 Exposure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe406 b:22.8 occ:1.00 O2 A:OXY405 2.1 37.9 0.8 OD1 A:ASP216 2.1 23.1 1.0 O A:HOH539 2.1 28.8 1.0 NE2 A:HIS270 2.2 19.2 1.0 NE2 A:HIS214 2.2 20.7 1.0 S17 A:ACV404 2.3 28.7 0.8 O2 A:OXY405 2.3 35.1 0.1 O1 A:OXY405 2.7 36.3 0.1 CG A:ASP216 3.1 19.8 1.0 CE1 A:HIS270 3.1 18.9 1.0 CD2 A:HIS214 3.1 20.0 1.0 CE1 A:HIS214 3.2 22.9 1.0 CD2 A:HIS270 3.2 23.6 1.0 HE1 A:HIS270 3.2 22.7 1.0 O1 A:OXY405 3.2 48.6 0.8 HD2 A:HIS214 3.3 24.1 1.0 C16 A:ACV404 3.3 37.0 0.8 HE1 A:HIS214 3.3 27.5 1.0 OD2 A:ASP216 3.4 20.8 1.0 HD2 A:HIS270 3.4 28.3 1.0 ND1 A:HIS270 4.2 19.7 1.0 C16 A:IO0401 4.2 37.3 0.1 HA A:ASP216 4.2 22.3 1.0 ND1 A:HIS214 4.3 21.2 1.0 CG A:HIS214 4.3 20.9 1.0 CG A:HIS270 4.3 18.4 1.0 O A:HOH661 4.3 31.4 1.0 S A:IO0401 4.3 29.9 0.1 CB A:ASP216 4.4 22.1 1.0 HE1 A:PHE285 4.5 28.7 1.0 N29 A:ACV404 4.5 33.8 0.8 N29 A:IO0401 4.6 34.2 0.1 C32 A:ACV404 4.6 42.9 0.8 C12 A:ACV404 4.7 30.5 0.8 CA A:ASP216 4.7 18.5 1.0 C13 A:ACV404 4.9 37.2 0.8 HG21 A:THR221 4.9 23.7 1.0 C13 A:IO0401 4.9 36.4 0.1 HB3 A:ASP216 4.9 26.6 1.0 N A:ASP216 5.0 19.8 1.0 C30 A:IO0401 5.0 33.0 0.1 HD1 A:HIS270 5.0 23.7 1.0 HB2 A:ASP216 5.0 26.6 1.0 O A:HOH594 5.0 28.6 1.0

P.Rabe, C.J.Schofield. Isopenicillin N Synthase in Complex with Fe, Acdv and O2 After 2S O2 Exposure To Be Published.