Chlorine in PDB 3mvw: X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1

All present enzymatic activity of X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1:
3.6.3.24;

The structure of X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1, PDB code: 3mvw 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)	47.29 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.972, 94.583, 124.947, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 20.4

The structure of X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1 also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1 (pdb code 3mvw). 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 A "Nika+Iron Complex" Hybrid, Nika/1, PDB code: 3mvw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1


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 A "Nika+Iron Complex" Hybrid, Nika/1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl516 b:51.0 occ:1.00 CG2 A:THR23 2.7 19.7 0.5 OG1 A:THR23 2.8 23.1 0.5 CG2 A:THR23 3.1 19.7 0.5 OE1 A:GLN26 3.4 15.7 1.0 CB A:THR23 3.5 19.3 0.5 CB A:THR23 3.5 19.3 0.5 O A:HOH625 3.6 17.6 1.0 O A:HOH654 3.7 38.0 1.0 CD A:GLN26 4.3 18.2 1.0 NE2 A:GLN26 4.4 12.2 1.0 CA A:THR23 4.5 16.3 0.5 CA A:THR23 4.5 16.3 0.5 OG1 A:THR23 4.6 23.1 0.5 O A:HOH949 5.0 31.2 1.0

Chlorine binding site 2 out of 4 in the X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1


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 A "Nika+Iron Complex" Hybrid, Nika/1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl517 b:46.3 occ:1.00 N A:HIS442 3.2 22.9 1.0 O A:HOH1022 3.5 47.3 1.0 N A:ASP443 3.6 19.8 1.0 CA A:HIS442 4.0 22.8 1.0 C A:HIS442 4.2 21.9 1.0 C A:THR441 4.2 22.4 1.0 CB A:ASP443 4.2 19.1 1.0 O A:HOH688 4.2 29.1 1.0 CA A:THR441 4.3 21.3 1.0 CB A:HIS442 4.3 24.6 1.0 OG1 A:THR441 4.4 27.2 1.0 CA A:ASP443 4.5 19.0 1.0 O A:ALA440 4.6 19.3 1.0 CB A:THR441 4.9 20.0 1.0

Chlorine binding site 3 out of 4 in the X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1


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 A "Nika+Iron Complex" Hybrid, Nika/1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl509 b:40.1 occ:1.00 O B:HOH531 2.9 22.1 1.0 N B:PHE28 3.0 12.7 1.0 O B:HOH602 3.3 19.9 1.0 O B:HOH739 3.3 47.0 1.0 N B:MET27 3.4 12.0 1.0 O B:THR490 3.4 15.2 1.0 CD1 B:PHE28 3.7 13.6 1.0 CB B:MET27 3.8 17.0 1.0 CB B:PHE28 3.8 14.3 1.0 CA B:MET27 3.8 15.3 1.0 C B:MET27 3.8 14.3 1.0 CA B:PHE28 3.9 14.6 1.0 CG B:MET27 3.9 23.9 1.0 C B:GLN26 4.1 13.3 1.0 CZ2 B:TRP10 4.2 16.1 1.0 CG B:PHE28 4.2 12.7 1.0 CB B:THR490 4.3 17.9 1.0 C B:THR490 4.5 16.2 1.0 CB B:GLN26 4.6 10.3 1.0 CA B:GLN26 4.6 11.1 1.0 CH2 B:TRP10 4.7 18.1 1.0 CE1 B:PHE28 4.7 13.4 1.0 CA B:THR490 4.7 15.6 1.0 NE2 B:GLN26 4.8 11.4 1.0 CG2 B:THR490 4.9 22.7 1.0 O B:MET27 4.9 13.3 1.0 O B:GLN26 4.9 11.1 1.0 CE2 B:TRP10 5.0 14.2 1.0

Chlorine binding site 4 out of 4 in the X-Ray Structure of A "Nika+Iron Complex" Hybrid, Nika/1


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 A "Nika+Iron Complex" Hybrid, Nika/1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl510 b:41.3 occ:1.00 ND2 B:ASN302 2.9 8.9 1.0 O A:HOH648 2.9 31.4 1.0 CD2 A:LEU242 3.6 25.8 1.0 CE2 A:PHE229 3.6 13.2 1.0 OD1 B:ASN302 3.7 12.5 1.0 CG B:ASN302 3.7 10.9 1.0 O B:HOH861 3.9 16.4 1.0 CD2 A:PHE229 4.4 10.7 1.0 CB A:LEU242 4.4 15.3 1.0 CZ A:PHE229 4.5 10.2 1.0 CG A:LEU242 4.6 18.8 1.0 CG2 A:THR286 4.7 18.5 1.0 OG A:SER233 4.8 12.3 1.0 CB B:PRO296 4.8 12.1 1.0 CB A:SER233 4.9 9.9 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