Chlorine in PDB 7onq: Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase)

Enzymatic activity of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase)

All present enzymatic activity of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase):
4.2.1.1; 4.2.1.69;

Protein crystallography data

The structure of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase), PDB code: 7onq was solved by A.Stein, C.Dongping, Y.Cotelle, J.G.Rebelein, T.R.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.09 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.295, 41.462, 72.2, 90, 103.9, 90
R / Rfree (%) 13.4 / 17

Other elements in 7onq:

The structure of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase) also contains other interesting chemical elements:

Iridium (Ir) 3 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase) (pdb code 7onq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase), PDB code: 7onq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7onq

Go back to Chlorine Binding Sites List in 7onq
Chlorine binding site 1 out of 3 in the Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:29.8
occ:0.70
 CL1 A:VKZ302 0.0 29.8 0.7
O3 A:VKZ302 1.5 21.2 0.2
IR1 A:VKZ302 2.5 14.5 0.7
C6 A:VKZ302 2.5 22.4 0.2
N2 A:VKZ302 2.9 23.8 0.2
N1 A:VKZ302 3.0 13.9 0.7
N2 A:VKZ302 3.1 15.0 0.7
O3 A:VKZ302 3.1 20.2 0.1
C13 A:VKZ302 3.3 17.3 0.7
C6 A:VKZ302 3.4 19.4 0.1
ND2 A:ASN67 3.4 16.9 1.0
C22 A:VKZ302 3.5 19.6 0.7
C6 A:VKZ302 3.5 13.6 0.7
C23 A:VKZ302 3.6 22.2 0.2
C5 A:VKZ302 3.6 13.3 0.7
C24 A:VKZ302 3.6 10.6 0.7
NE2 A:GLN92 3.6 13.3 1.0
C14 A:VKZ302 3.7 17.8 0.7
C23 A:VKZ302 3.7 18.0 0.1
C1 A:VKZ302 3.8 13.7 0.7
C5 A:VKZ302 3.8 23.0 0.2
C24 A:VKZ302 3.8 19.1 0.2
CL1 A:VKZ302 3.8 19.8 0.1
C21 A:VKZ302 3.8 25.6 0.2
C5 A:VKZ302 3.9 19.6 0.1
C7 A:VKZ302 3.9 8.7 0.7
C17 A:VKZ302 3.9 15.5 0.7
C23 A:VKZ302 3.9 13.3 0.7
C7 A:VKZ302 4.0 16.6 0.2
ND2 A:ASN62 4.0 15.1 1.0
N2 A:VKZ302 4.0 19.2 0.1
OD1 A:ASN67 4.0 17.3 1.0
CG A:ASN67 4.1 16.2 1.0
C20 A:VKZ302 4.1 25.9 0.2
C21 A:VKZ302 4.2 21.4 0.7
C8 A:VKZ302 4.2 8.4 0.7
C4 A:VKZ302 4.2 19.4 0.1
C4 A:VKZ302 4.3 21.9 0.2
C8 A:VKZ302 4.4 15.7 0.2
C15 A:VKZ302 4.4 18.5 0.7
C12 A:VKZ302 4.4 8.3 0.7
C16 A:VKZ302 4.5 17.3 0.7
C8 A:VKZ302 4.5 16.0 0.1
O3 A:VKZ302 4.5 14.7 0.7
C14 A:VKZ302 4.5 25.8 0.2
C24 A:VKZ302 4.6 17.0 0.1
C7 A:VKZ302 4.6 16.3 0.1
C12 A:VKZ302 4.6 15.9 0.2
CL1 A:VKZ302 4.6 27.1 0.2
C18 A:VKZ302 4.6 18.9 0.7
CD A:GLN92 4.6 12.4 1.0
C15 A:VKZ302 4.7 25.6 0.2
CE1 A:HIS64 4.7 10.8 0.3
N1 A:VKZ302 4.7 19.6 0.1
C4 A:VKZ302 4.7 11.7 0.7
C2 A:VKZ302 4.8 13.0 0.7
IR1 A:VKZ302 4.8 27.0 0.2
OE1 A:GLN92 5.0 13.7 1.0
C9 A:VKZ302 5.0 8.2 0.7

Chlorine binding site 2 out of 3 in 7onq

Go back to Chlorine Binding Sites List in 7onq
Chlorine binding site 2 out of 3 in the Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:27.1
occ:0.20
 CL1 A:VKZ302 0.0 27.1 0.2
O3 A:VKZ302 0.9 14.7 0.7
O3 A:VKZ302 1.5 20.2 0.1
C6 A:VKZ302 1.7 13.6 0.7
C23 A:VKZ302 1.9 22.2 0.2
C6 A:VKZ302 1.9 19.4 0.1
IR1 A:VKZ302 2.4 27.0 0.2
N2 A:VKZ302 2.5 15.0 0.7
C23 A:VKZ302 2.5 13.3 0.7
N2 A:VKZ302 2.6 23.8 0.2
C5 A:VKZ302 2.8 19.6 0.1
N2 A:VKZ302 2.8 19.2 0.1
NE2 A:GLN92 2.9 13.3 1.0
C6 A:VKZ302 2.9 22.4 0.2
N1 A:VKZ302 2.9 24.3 0.2
C24 A:VKZ302 2.9 19.1 0.2
C5 A:VKZ302 3.0 13.3 0.7
C5 A:VKZ302 3.0 23.0 0.2
C12 A:VKZ302 3.1 15.9 0.2
C24 A:VKZ302 3.2 17.0 0.1
C12 A:VKZ302 3.2 8.3 0.7
CZ A:PHE130 3.3 16.7 1.0
C23 A:VKZ302 3.3 18.0 0.1
C12 A:VKZ302 3.3 16.0 0.1
C4 A:VKZ302 3.4 19.4 0.1
C7 A:VKZ302 3.5 16.6 0.2
C24 A:VKZ302 3.5 10.6 0.7
C4 A:VKZ302 3.6 11.7 0.7
C7 A:VKZ302 3.7 16.3 0.1
CG A:GLN92 3.7 11.1 1.0
CD A:GLN92 3.7 12.4 1.0
C7 A:VKZ302 3.8 8.7 0.7
CE2 A:PHE130 3.8 18.9 1.0
O3 A:VKZ302 3.8 21.2 0.2
C1 A:VKZ302 3.8 23.6 0.2
N1 A:VKZ302 3.8 19.6 0.1
CE1 A:PHE130 3.9 14.6 1.0
N1 A:VKZ302 4.1 13.9 0.7
C14 A:VKZ302 4.1 25.8 0.2
C4 A:VKZ302 4.2 21.9 0.2
C11 A:VKZ302 4.2 15.4 0.2
C15 A:VKZ302 4.2 25.6 0.2
C13 A:VKZ302 4.2 25.3 0.2
CG1 A:VAL121 4.3 7.8 1.0
C11 A:VKZ302 4.3 8.1 0.7
C16 A:VKZ302 4.4 25.6 0.2
IR1 A:VKZ302 4.4 14.5 0.7
C17 A:VKZ302 4.4 25.4 0.2
IR1 A:VKZ302 4.4 20.2 0.1
C11 A:VKZ302 4.5 15.8 0.1
CG2 A:ILE91 4.6 11.1 1.0
CL1 A:VKZ302 4.6 19.8 0.1
CL1 A:VKZ302 4.6 29.8 0.7
C2 A:VKZ302 4.6 22.2 0.2
C3 A:VKZ302 4.6 19.3 0.1
CD2 A:PHE130 4.6 17.2 1.0
C21 A:VKZ302 4.7 25.6 0.2
C1 A:VKZ302 4.7 19.8 0.1
CD1 A:PHE130 4.7 14.0 1.0
C3 A:VKZ302 4.8 21.8 0.2
C8 A:VKZ302 4.8 15.7 0.2
C20 A:VKZ302 4.8 25.9 0.2
C8 A:VKZ302 4.8 16.0 0.1
CD1 A:ILE91 4.9 14.1 1.0
C22 A:VKZ302 4.9 25.5 0.2
C3 A:VKZ302 4.9 12.4 0.7
OE1 A:GLN92 4.9 13.7 1.0
CB A:VAL121 5.0 8.0 1.0
CB A:GLN92 5.0 9.6 1.0

Chlorine binding site 3 out of 3 in 7onq

Go back to Chlorine Binding Sites List in 7onq
Chlorine binding site 3 out of 3 in the Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Carbonic Anhydrase II Mutant (E69C) Dually Binding An Ircp* Complex to Generate An Artificial Transfer Hydrogenase (Athase) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:19.8
occ:0.10
 CL1 A:VKZ302 0.0 19.8 0.1
C14 A:VKZ302 1.3 25.8 0.2
C16 A:VKZ302 1.4 17.3 0.7
IR1 A:VKZ302 1.4 14.5 0.7
C15 A:VKZ302 1.4 18.5 0.7
C15 A:VKZ302 1.4 25.6 0.2
C21 A:VKZ302 1.6 25.6 0.2
N1 A:VKZ302 1.6 19.6 0.1
C20 A:VKZ302 1.8 25.9 0.2
C19 A:VKZ302 2.2 20.5 0.7
C5 A:VKZ302 2.2 19.6 0.1
N2 A:VKZ302 2.2 23.8 0.2
C20 A:VKZ302 2.3 20.1 0.7
C1 A:VKZ302 2.3 19.8 0.1
C17 A:VKZ302 2.3 15.5 0.7
N1 A:VKZ302 2.3 13.9 0.7
C14 A:VKZ302 2.4 17.8 0.7
N2 A:VKZ302 2.4 15.0 0.7
IR1 A:VKZ302 2.4 20.2 0.1
C6 A:VKZ302 2.6 22.4 0.2
C6 A:VKZ302 2.7 19.4 0.1
C13 A:VKZ302 2.7 17.3 0.7
N2 A:VKZ302 2.8 19.2 0.1
C13 A:VKZ302 2.8 25.3 0.2
IR1 A:VKZ302 2.8 27.0 0.2
C16 A:VKZ302 2.9 25.6 0.2
C5 A:VKZ302 3.0 13.3 0.7
C6 A:VKZ302 3.0 13.6 0.7
C15 A:VKZ302 3.2 20.1 0.1
C1 A:VKZ302 3.2 13.7 0.7
O3 A:VKZ302 3.2 21.2 0.2
C14 A:VKZ302 3.2 20.1 0.1
C5 A:VKZ302 3.2 23.0 0.2
C2 A:VKZ302 3.2 19.4 0.1
C20 A:VKZ302 3.3 20.4 0.1
C4 A:VKZ302 3.3 19.4 0.1
C21 A:VKZ302 3.4 20.2 0.1
C17 A:VKZ302 3.5 25.4 0.2
C23 A:VKZ302 3.5 13.3 0.7
C18 A:VKZ302 3.5 18.9 0.7
N1 A:VKZ302 3.5 24.3 0.2
C23 A:VKZ302 3.6 22.2 0.2
C21 A:VKZ302 3.6 21.4 0.7
C23 A:VKZ302 3.7 18.0 0.1
O3 A:VKZ302 3.8 20.2 0.1
CL1 A:VKZ302 3.8 29.8 0.7
C3 A:VKZ302 3.9 19.3 0.1
C22 A:VKZ302 3.9 25.5 0.2
C16 A:VKZ302 4.0 20.0 0.1
C13 A:VKZ302 4.1 20.2 0.1
O3 A:VKZ302 4.2 14.7 0.7
C19 A:VKZ302 4.2 24.1 0.2
C24 A:VKZ302 4.2 10.6 0.7
C22 A:VKZ302 4.2 19.6 0.7
C24 A:VKZ302 4.3 19.1 0.2
C4 A:VKZ302 4.3 11.7 0.7
C2 A:VKZ302 4.4 13.0 0.7
C4 A:VKZ302 4.4 21.9 0.2
C17 A:VKZ302 4.5 20.1 0.1
C1 A:VKZ302 4.6 23.6 0.2
CL1 A:VKZ302 4.6 27.1 0.2
C3 A:VKZ302 4.8 12.4 0.7
C19 A:VKZ302 4.9 20.2 0.1
C24 A:VKZ302 5.0 17.0 0.1
C18 A:VKZ302 5.0 26.0 0.2

Reference:

A.Stein, D.Chen, N.V.Igareta, Y.Cotelle, J.G.Rebelein, T.R.Ward. A Dual Anchoring Strategy For the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase. Acs Cent.Sci. V. 7 1874 2021.
ISSN: ESSN 2374-7951
PubMed: 34849402
DOI: 10.1021/ACSCENTSCI.1C00825
Page generated: Tue Apr 4 21:02:42 2023

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