Iron in PDB 2jb8: Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid

All present enzymatic activity of Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid:
1.14.20.1;

The structure of Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid, PDB code: 2jb8 was solved by G.Cicero, C.Carbonera, K.Valegard, J.Hajdu, I.Andersson, G.Ranghino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.92 / 1.53
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	106.500, 106.500, 71.200, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 24.9

The binding sites of Iron atom in the Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid (pdb code 2jb8). 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 Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid, PDB code: 2jb8:

Iron binding site 1 out of 1 in the Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deacetoxycephalosporin C Synthase Complexed with 5-Hydroxy- 4-Keto Valeric Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1309 b:15.5 occ:1.00 O A:HOH2134 2.2 23.8 1.0 NE2 A:HIS243 2.2 15.5 1.0 OD1 A:ASP185 2.2 16.1 1.0 NE2 A:HIS183 2.2 17.6 1.0 O5 A:HKV1310 2.2 19.7 1.0 O2 A:HKV1310 2.2 27.4 1.0 C1 A:HKV1310 2.8 27.7 1.0 C2 A:HKV1310 2.8 28.8 1.0 CD2 A:HIS243 3.1 17.3 1.0 CG A:ASP185 3.1 15.3 1.0 CD2 A:HIS183 3.2 14.2 1.0 CE1 A:HIS183 3.2 23.0 1.0 CE1 A:HIS243 3.2 17.4 1.0 OD2 A:ASP185 3.3 16.2 1.0 CG2 A:ILE305 4.2 15.3 1.0 ND1 A:HIS243 4.3 13.6 1.0 CG A:HIS243 4.3 15.9 1.0 ND1 A:HIS183 4.3 21.8 1.0 CG A:HIS183 4.3 16.0 1.0 C3 A:HKV1310 4.3 31.2 1.0 CB A:ASP185 4.5 14.5 1.0 CD2 A:PHE225 4.8 17.4 1.0 N A:ASP185 4.9 13.6 1.0 CA A:ASP185 4.9 13.6 1.0 CE2 A:PHE225 4.9 18.1 1.0 C4 A:HKV1310 5.0 33.2 1.0

G.Cicero, C.Carbonera, K.Valegard, J.Hajdu, I.Andersson, G.Ranghino. Study of the Oxidative Half-Reaction Catalysed By A Non-Heme Ferrous Catalytic Centre By Means of Structural and Computational Methodologies Int.J.Quantum Chem. V. 107 1514 2007.
ISSN: ISSN 0020-7608
DOI: 10.1002/QUA.21275