Iron in PDB 3nnf: Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate

The structure of Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate, PDB code: 3nnf was solved by D.Khare, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.65 / 2.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.563, 87.563, 157.745, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.1

The structure of Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate (pdb code 3nnf). 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 Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate, PDB code: 3nnf:

Iron binding site 1 out of 1 in the Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Halogenase Domain From Cura Module with Fe, Chloride, and Alpha- Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:51.3 occ:1.00 NE2 A:HIS115 2.0 48.0 1.0 O2 A:AKG500 2.1 56.4 1.0 O1 A:FMT752 2.1 52.8 1.0 O5 A:AKG500 2.2 54.3 1.0 NE2 A:HIS228 2.2 43.1 1.0 CL A:CL321 2.3 59.7 0.8 C1 A:AKG500 2.8 55.2 1.0 C2 A:AKG500 2.8 54.7 1.0 CE1 A:HIS115 2.9 43.3 1.0 CE1 A:HIS228 3.0 41.0 1.0 CD2 A:HIS115 3.0 41.8 1.0 CD2 A:HIS228 3.3 44.8 1.0 C A:FMT752 3.3 61.3 1.0 O1 A:AKG500 4.0 63.6 1.0 ND1 A:HIS115 4.0 43.4 1.0 CG A:HIS115 4.1 47.5 1.0 O2 A:FMT752 4.1 70.6 1.0 ND1 A:HIS228 4.1 41.0 1.0 NH2 A:ARG247 4.2 49.0 1.0 CG A:HIS228 4.3 39.4 1.0 C3 A:AKG500 4.4 51.4 1.0 NH1 A:ARG247 4.4 46.3 1.0 CD1 A:LEU112 4.6 53.0 1.0 OG A:SER120 4.6 60.3 1.0 CZ A:ARG247 4.8 49.2 1.0 O A:HOH330 4.8 46.8 1.0 O A:HOH394 4.9 63.8 1.0 CZ A:PHE222 4.9 43.3 1.0 CE2 A:PHE222 4.9 45.0 1.0

D.Khare, B.Wang, L.Gu, J.Razelun, D.H.Sherman, W.H.Gerwick, K.Hakansson, J.L.Smith. Conformational Switch Triggered By Alpha-Ketoglutarate in A Halogenase of Curacin A Biosynthesis Proc.Natl.Acad.Sci.Usa V. 107 14099 2010.
ISSN: ISSN 0027-8424
PubMed: 20660778
DOI: 10.1073/PNAS.1006738107