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Chlorine in PDB 5aqe: Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase

Enzymatic activity of Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase

All present enzymatic activity of Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase:
3.4.21.62;

Protein crystallography data

The structure of Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase, PDB code: 5aqe was solved by M.Sharma, A.Diaz-Rodriguez, W.A.Offen, M.E.Palm-Espling, A.Pordea, M.R.Wormald, M.Mcdonough, G.J.Davies, B.G.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.34 / 1.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.648, 61.246, 74.615, 90.00, 90.00, 90.00
R / Rfree (%) 7.64 / 8.77

Other elements in 5aqe:

The structure of Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase (pdb code 5aqe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase, PDB code: 5aqe:

Chlorine binding site 1 out of 1 in 5aqe

Go back to Chlorine Binding Sites List in 5aqe
Chlorine binding site 1 out of 1 in the Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cooperative Bio-Metallic Selectivity in A Tailored Protease Enables Creation of A C-C Cross-Coupling Heckase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1281

b:9.8
occ:0.70
 O A:HOH2036 2.6 14.8 0.7
O A:HOH2046 2.9 9.2 1.0
O A:HOH2053 2.9 20.2 1.0
O A:HOH2036 3.0 11.4 0.3
N A:ALA15 3.2 5.7 1.0
CA A:GLN12 3.5 3.7 1.0
CB A:ALA15 3.6 8.8 1.0
O A:GLN12 3.6 4.4 1.0
C A:GLN12 3.7 3.6 1.0
CD A:PRO14 3.7 5.2 1.0
CB A:GLN12 3.8 4.1 1.0
CB A:PRO14 3.8 6.9 1.0
N A:PRO14 3.9 4.6 1.0
CA A:ALA15 3.9 6.7 1.0
C A:PRO14 4.0 5.2 1.0
CA A:PRO14 4.1 5.4 1.0
CG A:PRO14 4.2 6.5 1.0
CG A:GLN12 4.3 5.0 1.0
N A:ALA13 4.5 3.6 1.0
O A:SER9 4.6 3.6 0.8
O A:SER9 4.7 3.3 0.2
C A:ALA13 4.7 4.0 1.0
O A:HOH2028 4.7 25.5 1.0
N A:GLN12 4.7 3.3 1.0
OE1 A:GLN12 4.8 6.3 1.0
O A:HOH2038 4.9 23.1 1.0

Reference:

M.Sharma, A.Diaz-Rodriguez, W.A.Offen, A.Pordea, M.R.Wormald, M.Mcdonough, G.J.Davies, B.G.Davis. Bisubstrate Localisation By A Tailored Serine Protease Allows Creation of A Heck-Ase To Be Published.
Page generated: Sat Jul 12 00:18:31 2025

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