Iron in PDB 3nnl: Halogenase Domain From Cura Module (Crystal Form III)

The structure of Halogenase Domain From Cura Module (Crystal Form III), PDB code: 3nnl 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)	40.39 / 2.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.036, 79.447, 85.174, 90.00, 103.02, 90.00
R / Rfree (%)	25.8 / 28.7

The structure of Halogenase Domain From Cura Module (Crystal Form III) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Halogenase Domain From Cura Module (Crystal Form III) (pdb code 3nnl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Halogenase Domain From Cura Module (Crystal Form III), PDB code: 3nnl:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Halogenase Domain From Cura Module (Crystal Form III)


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 (Crystal Form III) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:68.8 occ:1.00 O2 A:AKG500 2.0 75.6 1.0 O5 A:AKG500 2.1 74.0 1.0 O A:HOH322 2.1 78.4 1.0 NE2 A:HIS115 2.2 67.3 1.0 NE2 A:HIS228 2.2 66.0 1.0 CL A:CL321 2.6 77.8 1.0 C2 A:AKG500 2.7 75.5 1.0 C1 A:AKG500 2.7 75.1 1.0 CE1 A:HIS228 3.0 65.5 1.0 CE1 A:HIS115 3.1 68.7 1.0 CD2 A:HIS115 3.2 69.1 1.0 CD2 A:HIS228 3.3 64.5 1.0 O1 A:AKG500 3.9 78.6 1.0 NH2 A:ARG247 4.1 71.6 1.0 ND1 A:HIS228 4.2 61.0 1.0 ND1 A:HIS115 4.2 64.9 1.0 C3 A:AKG500 4.2 78.9 1.0 CG A:HIS115 4.3 68.2 1.0 CG A:HIS228 4.3 62.1 1.0 NH1 A:ARG247 4.4 65.8 1.0 CD1 A:LEU112 4.5 85.5 1.0 OG A:SER120 4.7 77.2 1.0 CZ A:ARG247 4.8 73.6 1.0 CZ A:PHE222 4.8 62.0 1.0 CE2 A:PHE222 4.8 62.7 1.0 C4 A:AKG500 4.9 78.2 1.0

Iron binding site 2 out of 2 in the Halogenase Domain From Cura Module (Crystal Form III)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Halogenase Domain From Cura Module (Crystal Form III) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:0.9 occ:1.00 O B:HOH324 2.1 91.3 1.0 O B:HOH323 2.1 95.6 1.0 O B:HOH321 2.1 93.4 1.0 O B:HOH322 2.1 89.4 1.0 NE2 B:HIS115 2.2 87.8 1.0 NE2 B:HIS228 2.2 89.5 1.0 CE1 B:HIS228 2.9 86.7 1.0 CE1 B:HIS115 3.0 89.7 1.0 CD2 B:HIS115 3.2 85.5 1.0 CD2 B:HIS228 3.3 89.4 1.0 ND1 B:HIS228 4.1 84.4 1.0 ND1 B:HIS115 4.2 93.0 1.0 CG B:HIS115 4.3 87.1 1.0 CG B:HIS228 4.3 86.5 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