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Chlorine in PDB 3mzb: X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2

Enzymatic activity of X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2

All present enzymatic activity of X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2:
3.6.3.24;

Protein crystallography data

The structure of X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2, PDB code: 3mzb 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 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.040, 93.873, 124.726, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.3

Other elements in 3mzb:

The structure of X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2 also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2 (pdb code 3mzb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2, PDB code: 3mzb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3mzb

Go back to Chlorine Binding Sites List in 3mzb
Chlorine binding site 1 out of 5 in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2


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 the Doubly Hydroxylated Iron Complex, 1-O2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl517

b:64.2
occ:1.00
 OE1 A:GLN26 3.3 26.4 1.0
OG1 A:THR23 3.5 28.3 1.0
CB A:THR23 3.7 24.4 1.0
O A:HOH800 3.8 31.0 1.0
O A:HOH582 3.9 46.0 1.0
CA A:THR23 4.2 23.8 1.0
CD A:GLN26 4.4 25.5 1.0
CA A:PRO24 4.4 21.9 1.0
NE2 A:GLN26 4.7 23.4 1.0
C A:PRO24 4.8 21.1 1.0
O A:PRO24 4.9 21.2 1.0
O A:ASN25 4.9 18.2 1.0

Chlorine binding site 2 out of 5 in 3mzb

Go back to Chlorine Binding Sites List in 3mzb
Chlorine binding site 2 out of 5 in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2


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 the Doubly Hydroxylated Iron Complex, 1-O2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl518

b:48.4
occ:1.00
 N A:ASP331 3.7 28.8 1.0
NH2 A:ARG365 3.7 31.4 1.0
CD A:LYS330 3.9 37.0 0.0
CB A:LYS330 4.0 31.1 1.0
N A:ILE332 4.2 24.4 1.0
CA A:LYS330 4.2 30.9 1.0
CG1 A:ILE332 4.2 23.4 1.0
CG A:LYS330 4.3 36.0 0.0
C A:LYS330 4.5 30.0 1.0
CA A:ASP331 4.5 27.5 1.0
CB A:ASP331 4.6 28.5 1.0
CB A:ILE332 4.6 23.1 1.0
CZ A:ARG365 4.8 28.9 1.0
C A:ASP331 4.8 26.2 1.0

Chlorine binding site 3 out of 5 in 3mzb

Go back to Chlorine Binding Sites List in 3mzb
Chlorine binding site 3 out of 5 in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2


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 the Doubly Hydroxylated Iron Complex, 1-O2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl519

b:86.3
occ:1.00
 NE A:ARG97 3.3 31.3 1.0
O A:HOH835 3.4 32.8 1.0
NH2 A:ARG97 3.4 33.2 1.0
CZ A:ARG97 3.8 32.3 1.0
CD A:ARG97 4.4 26.9 1.0
CG2 A:THR23 4.6 25.2 1.0
O A:THR23 4.8 25.0 1.0
C15 A:BHR520 4.8 34.8 1.0

Chlorine binding site 4 out of 5 in 3mzb

Go back to Chlorine Binding Sites List in 3mzb
Chlorine binding site 4 out of 5 in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2


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 the Doubly Hydroxylated Iron Complex, 1-O2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl523

b:51.0
occ:1.00
 N A:TRP54 3.3 26.2 1.0
O A:TRP54 3.4 27.2 1.0
CA A:SER53 3.8 26.0 1.0
CB A:SER53 3.9 26.3 1.0
CD2 A:TRP54 3.9 27.2 1.0
CE2 A:TRP54 4.0 27.2 1.0
C A:SER53 4.0 26.3 1.0
CG A:TRP54 4.2 26.8 1.0
C A:TRP54 4.3 27.6 1.0
NE1 A:TRP54 4.3 27.4 1.0
CE3 A:TRP54 4.3 26.2 1.0
CA A:TRP54 4.3 27.2 1.0
CD1 A:TRP54 4.4 27.6 1.0
CZ2 A:TRP54 4.4 27.6 1.0
CZ3 A:TRP54 4.6 27.4 1.0
OE2 B:GLU187 4.7 42.9 0.0
CH2 A:TRP54 4.7 27.7 1.0
CB A:TRP54 4.8 27.1 1.0
O A:LYS52 5.0 26.4 1.0

Chlorine binding site 5 out of 5 in 3mzb

Go back to Chlorine Binding Sites List in 3mzb
Chlorine binding site 5 out of 5 in the X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of Nika in Complex with the Doubly Hydroxylated Iron Complex, 1-O2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:47.4
occ:1.00
 O B:HOH640 2.8 35.3 1.0
O B:HOH691 3.1 33.4 1.0
N B:PHE28 3.2 18.2 1.0
N B:MET27 3.4 18.1 1.0
CZ2 B:TRP10 3.6 20.8 1.0
CD1 B:PHE28 3.7 19.0 1.0
CB B:MET27 3.7 19.1 1.0
CA B:MET27 3.9 18.6 1.0
CB B:PHE28 4.0 18.4 1.0
C B:MET27 4.0 18.2 1.0
O B:THR490 4.1 21.8 1.0
C B:GLN26 4.1 18.8 1.0
CH2 B:TRP10 4.2 21.3 1.0
CA B:PHE28 4.2 18.1 1.0
CG B:PHE28 4.3 19.5 1.0
CB B:GLN26 4.4 18.7 1.0
CA B:GLN26 4.4 18.4 1.0
CG B:MET27 4.4 20.4 1.0
NE2 B:GLN26 4.5 16.7 1.0
CE2 B:TRP10 4.5 19.4 1.0
CE1 B:PHE28 4.7 19.8 1.0
CB B:THR490 4.9 21.8 1.0
NE1 B:TRP10 4.9 19.1 1.0
O B:GLN26 4.9 17.4 1.0

Reference:

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
Page generated: Fri Jul 11 08:02:28 2025

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