Iron in PDB 1oc1: Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Aminobutyrate-Fe Complex

The structure of Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Aminobutyrate-Fe Complex, PDB code: 1oc1 was solved by A.J.Long, I.J.Clifton, P.L.Roach, J.E.Baldwin, C.J.Schofield, P.J.Rutledge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.71 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.976, 100.976, 115.658, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 19.7

The binding sites of Iron atom in the Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Aminobutyrate-Fe Complex (pdb code 1oc1). 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 Aminoadipoyl-Cysteinyl-Aminobutyrate-Fe Complex, PDB code: 1oc1:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Aminobutyrate-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 Aminoadipoyl-Cysteinyl-Aminobutyrate-Fe Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1333 b:22.7 occ:1.00 OD1 A:ASP216 2.1 14.1 1.0 O A:HOH2145 2.2 20.9 1.0 O A:HOH2201 2.2 20.5 1.0 NE2 A:HIS214 2.2 10.5 1.0 NE2 A:HIS270 2.2 12.2 1.0 S17 A:ASV1332 2.4 45.0 1.0 CG A:ASP216 3.1 11.7 1.0 CE1 A:HIS214 3.1 10.5 1.0 CE1 A:HIS270 3.2 12.2 1.0 CD2 A:HIS270 3.2 10.6 1.0 CD2 A:HIS214 3.2 12.0 1.0 OD2 A:ASP216 3.3 13.5 1.0 C16 A:ASV1332 3.6 51.9 1.0 C32 A:ASV1332 4.1 55.8 1.0 N29 A:ASV1332 4.2 56.7 1.0 C33 A:ASV1332 4.2 54.3 0.5 O A:HOH2164 4.2 27.2 1.0 ND1 A:HIS270 4.3 13.2 1.0 ND1 A:HIS214 4.3 10.2 1.0 CG A:HIS270 4.3 9.5 1.0 C33 A:ASV1332 4.4 53.6 0.5 CG A:HIS214 4.4 11.5 1.0 CB A:ASP216 4.5 11.8 1.0 C30 A:ASV1332 4.7 56.9 1.0 CA A:ASP216 4.8 11.7 1.0 C13 A:ASV1332 4.9 55.6 1.0 C12 A:ASV1332 4.9 52.7 1.0 N A:ASP216 4.9 10.8 1.0

A.J.Long, I.J.Clifton, P.L.Roach, J.E.Baldwin, C.J.Schofield, P.J.Rutledge. Structural Studies on the Reaction of Isopenicillin N Synthase with the Substrate Analogue Delta-(L-Alpha-Aminoadipoyl) -L-Cysteinyl-D-Alpha-Aminobutyrate Biochem.J. V. 372 687 2003.
ISSN: ISSN 0264-6021
PubMed: 12622704
DOI: 10.1042/BJ20021627