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Chlorine in PDB 3mi1: Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase

Enzymatic activity of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase

All present enzymatic activity of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase:
1.13.11.3;

Protein crystallography data

The structure of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase, PDB code: 3mi1 was solved by 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) 29.52 / 1.74
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 128.046, 140.876, 168.048, 90.00, 90.00, 90.00
R / Rfree (%) 14.8 / 17.4

Other elements in 3mi1:

The structure of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase also contains other interesting chemical elements:

Iron (Fe) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase (pdb code 3mi1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase, PDB code: 3mi1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3mi1

Go back to Chlorine Binding Sites List in 3mi1
Chlorine binding site 1 out of 3 in the Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Cl539

b:57.3
occ:1.00
O M:HOH927 3.2 32.0 1.0
NE M:ARG414 3.8 43.7 1.0
NH2 M:ARG414 3.8 48.5 1.0
NH1 M:ARG450 3.9 27.8 1.0
NE M:ARG450 4.0 22.8 1.0
CZ M:ARG414 4.3 46.9 1.0
CZ M:ARG450 4.5 23.7 1.0
CB M:ARG414 4.5 23.5 1.0
CG M:ARG414 4.7 28.4 1.0
CD M:ARG414 4.9 36.9 1.0

Chlorine binding site 2 out of 3 in 3mi1

Go back to Chlorine Binding Sites List in 3mi1
Chlorine binding site 2 out of 3 in the Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Cl540

b:43.8
occ:1.00
O M:HOH87 3.0 39.7 1.0
N M:LEU419 3.3 16.3 1.0
NH1 M:ARG407 3.5 18.1 1.0
CA M:PRO418 3.8 16.6 1.0
CB M:LEU419 4.0 16.7 1.0
C M:PRO418 4.1 16.4 1.0
CB M:PRO418 4.1 16.8 1.0
CG M:LEU419 4.2 17.3 1.0
CA M:LEU419 4.3 16.3 1.0
CD1 M:LEU419 4.3 20.1 1.0
NH2 M:ARG407 4.3 21.4 1.0
CZ M:ARG407 4.4 17.4 1.0
O M:LEU419 4.8 17.1 1.0

Chlorine binding site 3 out of 3 in 3mi1

Go back to Chlorine Binding Sites List in 3mi1
Chlorine binding site 3 out of 3 in the Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Cl541

b:65.3
occ:1.00
O O:HOH883 3.6 44.6 1.0
NH1 O:ARG383 3.7 27.1 1.0
NH2 O:ARG383 3.8 25.7 1.0
CZ O:ARG383 4.2 24.0 1.0

Reference:

V.M.Purpero, J.D.Lipscomb. Axial Ligand Swapping in Double Mutant Maintains Intradiol-Cleavage Chemistry in Protocatechuate 3,4-Dioxygenase To Be Published.
Page generated: Fri Jul 11 07:53:44 2025

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