Atomistry » Chlorine » PDB 4wcv-4wkq » 4whq
Atomistry »
  Chlorine »
    PDB 4wcv-4wkq »
      4whq »

Chlorine in PDB 4whq: Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5

Enzymatic activity of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5

All present enzymatic activity of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5:
1.13.11.3;

Protein crystallography data

The structure of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5, PDB code: 4whq was solved by C.J.Knoot, V.M.Purpero, J.D.Lipscomb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.01 / 1.78
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 128.259, 140.724, 167.824, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 19.5

Other elements in 4whq:

The structure of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5 also contains other interesting chemical elements:

Fluorine (F) 18 atoms
Iron (Fe) 3 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5 (pdb code 4whq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5, PDB code: 4whq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4whq

Go back to Chlorine Binding Sites List in 4whq
Chlorine binding site 1 out of 3 in the Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:57.2
occ:1.00
 NE2 A:HIS107 3.5 36.1 1.0
OG1 A:THR105 3.5 29.1 1.0
ND2 A:ASN37 3.6 24.7 1.0
CD2 A:HIS107 4.3 32.8 1.0
CE1 A:HIS107 4.4 33.6 1.0
NH2 A:ARG38 4.6 50.6 1.0
CG A:ASN37 4.6 25.8 1.0
OD1 A:ASN37 4.7 25.4 1.0
CB A:THR105 4.7 26.5 1.0

Chlorine binding site 2 out of 3 in 4whq

Go back to Chlorine Binding Sites List in 4whq
Chlorine binding site 2 out of 3 in the Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:49.8
occ:1.00
 N A:LEU62 3.2 24.6 1.0
CA A:HIS61 3.6 25.3 1.0
NH1 A:ARG64 3.7 44.4 1.0
CB A:HIS61 3.9 28.1 1.0
CG A:LEU62 3.9 27.0 1.0
C A:HIS61 3.9 24.0 1.0
O A:HOH478 4.0 31.2 1.0
CB A:LEU62 4.0 26.5 1.0
CD2 A:HIS61 4.0 33.3 1.0
CD1 A:LEU62 4.1 30.1 1.0
CA A:LEU62 4.2 23.3 1.0
CG A:HIS61 4.3 30.9 1.0
OE1 C:GLN163 4.5 35.1 1.0
O A:GLY60 4.6 24.0 1.0
CZ A:ARG64 4.7 41.0 1.0
N A:HIS61 4.9 22.4 1.0
NE A:ARG64 5.0 39.6 1.0
NE2 C:GLN163 5.0 32.2 1.0

Chlorine binding site 3 out of 3 in 4whq

Go back to Chlorine Binding Sites List in 4whq
Chlorine binding site 3 out of 3 in the Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Alkylperoxo Reaction Intermediate Trapped in Protocatechuate 3,4- Dioxygenase (Pseudomonas Putida) at pH 6.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:64.6
occ:1.00
 NE2 C:HIS107 3.4 32.2 1.0
OG1 C:THR105 3.5 28.3 1.0
ND2 C:ASN37 3.6 22.8 1.0
O C:HOH484 3.8 39.9 1.0
NH1 C:ARG38 4.3 49.5 1.0
CD2 C:HIS107 4.3 30.2 1.0
CE1 C:HIS107 4.4 30.8 1.0
CG C:ASN37 4.5 22.1 1.0
OD1 C:ASN37 4.5 22.3 1.0
CB C:THR105 4.7 25.9 1.0

Reference:

C.J.Knoot, V.M.Purpero, J.D.Lipscomb. Crystal Structures of Alkylperoxo and Anhydride Intermediates in An Intradiol Ring-Cleaving Dioxygenase. Proc.Natl.Acad.Sci.Usa V. 112 388 2015.
ISSN: ESSN 1091-6490
PubMed: 25548185
DOI: 10.1073/PNAS.1419118112
Page generated: Fri Jul 26 02:54:17 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy