Chlorine in PDB 3mz9: X-Ray Structure of Nika in Complex with Hbed

All present enzymatic activity of X-Ray Structure of Nika in Complex with Hbed:
3.6.3.24;

The structure of X-Ray Structure of Nika in Complex with Hbed, PDB code: 3mz9 was solved by C.Cavazza, C.Bochot, P.Rousselot-Pailley, P.Carpentier, M.V.Cherrier, L.Martin, C.Marchi-Delapierre, J.C.Fontecilla-Camps, S.Menage, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.93 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.083, 93.848, 124.731, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.9

The structure of X-Ray Structure of Nika in Complex with Hbed also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Nika in Complex with Hbed (pdb code 3mz9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of Nika in Complex with Hbed, PDB code: 3mz9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Structure of Nika in Complex with Hbed


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Nika in Complex with Hbed within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:69.0 occ:1.00 NZ A:LYS335 3.4 29.1 1.0 O A:HOH668 3.4 43.8 1.0 CE A:LYS335 4.0 31.3 1.0 O A:ALA322 4.4 21.1 1.0 O A:HOH782 4.5 27.5 1.0

Chlorine binding site 2 out of 4 in the X-Ray Structure of Nika in Complex with Hbed


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Nika in Complex with Hbed within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl525 b:59.3 occ:1.00 OE1 A:GLN26 3.5 29.4 1.0 O A:HOH886 3.6 36.7 1.0 OG1 A:THR23 3.7 30.1 1.0 CB A:THR23 3.8 27.6 1.0 CA A:THR23 4.2 26.6 1.0 CA A:PRO24 4.4 24.9 1.0 CD A:GLN26 4.5 28.1 1.0 C A:PRO24 4.8 24.3 1.0 O A:ASN25 4.8 22.4 1.0 NE2 A:GLN26 4.8 24.6 1.0 O A:PRO24 4.9 24.3 1.0

Chlorine binding site 3 out of 4 in the X-Ray Structure of Nika in Complex with Hbed


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Nika in Complex with Hbed within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl526 b:58.7 occ:1.00 O B:HOH673 2.8 65.8 1.0 O A:HOH936 3.3 43.9 1.0 OG A:SER233 3.7 20.8 1.0 ND2 B:ASN302 3.7 14.8 1.0 CE2 A:PHE229 3.8 21.9 1.0 CB A:SER233 4.0 16.9 1.0 OD1 B:ASN302 4.2 18.7 1.0 CD2 A:PHE229 4.3 18.8 1.0 O B:HOH618 4.3 21.0 1.0 CG B:ASN302 4.4 16.0 1.0 CA A:ALA230 4.6 17.8 1.0 CD2 A:LEU242 4.8 23.4 1.0 CZ A:PHE229 4.8 21.0 1.0 CG2 A:THR286 4.8 23.8 1.0 CB A:ALA230 4.9 18.6 1.0 O A:HOH793 4.9 46.4 1.0

Chlorine binding site 4 out of 4 in the X-Ray Structure of Nika in Complex with Hbed


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Nika in Complex with Hbed within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl510 b:41.5 occ:1.00 O B:HOH642 2.9 34.9 1.0 N B:PHE28 3.1 19.1 1.0 O B:HOH565 3.2 30.0 1.0 N B:MET27 3.3 18.6 1.0 CD1 B:PHE28 3.6 19.0 1.0 CZ2 B:TRP10 3.7 21.6 1.0 CB B:MET27 3.7 19.9 1.0 CA B:MET27 3.8 19.6 1.0 CB B:PHE28 3.9 19.3 1.0 C B:MET27 3.9 19.4 1.0 C B:GLN26 4.0 18.7 1.0 CA B:PHE28 4.1 19.7 1.0 O B:THR490 4.1 23.6 1.0 CH2 B:TRP10 4.2 22.9 1.0 CG B:PHE28 4.2 20.9 1.0 CB B:GLN26 4.4 18.6 1.0 CA B:GLN26 4.4 18.0 1.0 CG B:MET27 4.5 21.7 1.0 CE2 B:TRP10 4.6 20.4 1.0 CE1 B:PHE28 4.6 22.2 1.0 NE2 B:GLN26 4.6 18.2 1.0 O B:GLN26 4.9 17.7 1.0 CB B:THR490 4.9 23.8 1.0 NE1 B:TRP10 5.0 22.0 1.0

C.Cavazza, C.Bochot, P.Rousselot-Pailley, P.Carpentier, M.V.Cherrier, L.Martin, C.Marchi-Delapierre, J.C.Fontecilla-Camps, S.Menage. Crystallographic Snapshots of the Reaction of Aromatic C-H with O(2) Catalysed By A Protein-Bound Iron Complex Nat.Chem. V. 2 1069 2010.
ISSN: ISSN 1755-4330
PubMed: 21107372
DOI: 10.1038/NCHEM.841