Chlorine 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:

Iron

(Fe)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Halogenase Domain From Cura Module (Crystal Form III), PDB code: 3nnl:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl321 b:77.8 occ:1.00 FE A:FE600 2.6 68.8 1.0 OG A:SER120 2.8 77.2 1.0 O A:HOH322 3.0 78.4 1.0 O2 A:AKG500 3.1 75.6 1.0 CA A:GLY117 3.4 73.0 1.0 CE1 A:HIS228 3.5 65.5 1.0 NE2 A:HIS115 3.6 67.3 1.0 NH1 A:ARG247 3.6 65.8 1.0 NE2 A:HIS228 3.6 66.0 1.0 CD2 A:HIS115 3.7 69.1 1.0 CB A:SER120 3.7 75.9 1.0 NH2 A:ARG247 3.8 71.6 1.0 CZ A:ARG247 4.0 73.6 1.0 N A:GLY117 4.0 69.4 1.0 O A:VAL116 4.3 70.4 1.0 C1 A:AKG500 4.3 75.1 1.0 C A:VAL116 4.3 67.9 1.0 O5 A:AKG500 4.6 74.0 1.0 C A:GLY117 4.6 72.9 1.0 ND1 A:HIS228 4.8 61.0 1.0 N A:SER120 4.8 77.1 1.0 CE2 A:PHE222 4.9 62.7 1.0 CE1 A:HIS115 4.9 68.7 1.0 CA A:SER120 4.9 76.2 1.0 C2 A:AKG500 5.0 75.5 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