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Iridium 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:

Zinc (Zn) 1 atom
Chlorine (Cl) 3 atoms

Iridium Binding Sites:

The binding sites of Iridium 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 Iridium atom.
In total 3 binding sites of Iridium 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 Iridium binding site number: 1; 2; 3;

Iridium binding site 1 out of 3 in 7onq

Go back to Iridium Binding Sites List in 7onq
Iridium 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 Iridium with other atoms in the Ir 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:Ir302

b:14.5
occ:0.70
 IR1 A:VKZ302 0.0 14.5 0.7
CL1 A:VKZ302 1.4 19.8 0.1
C21 A:VKZ302 1.8 25.6 0.2
N2 A:VKZ302 1.8 23.8 0.2
C6 A:VKZ302 2.0 22.4 0.2
N1 A:VKZ302 2.0 13.9 0.7
N2 A:VKZ302 2.0 15.0 0.7
C16 A:VKZ302 2.1 17.3 0.7
C15 A:VKZ302 2.1 18.5 0.7
C14 A:VKZ302 2.1 17.8 0.7
C17 A:VKZ302 2.2 15.5 0.7
O3 A:VKZ302 2.2 21.2 0.2
C13 A:VKZ302 2.2 17.3 0.7
C14 A:VKZ302 2.3 25.8 0.2
C20 A:VKZ302 2.3 25.9 0.2
C5 A:VKZ302 2.4 19.6 0.1
CL1 A:VKZ302 2.5 29.8 0.7
C6 A:VKZ302 2.5 19.4 0.1
C15 A:VKZ302 2.5 25.6 0.2
N1 A:VKZ302 2.6 19.6 0.1
N2 A:VKZ302 2.8 19.2 0.1
C6 A:VKZ302 2.8 13.6 0.7
C5 A:VKZ302 2.8 13.3 0.7
C1 A:VKZ302 3.0 13.7 0.7
C5 A:VKZ302 3.1 23.0 0.2
C23 A:VKZ302 3.1 22.2 0.2
O3 A:VKZ302 3.2 20.2 0.1
C23 A:VKZ302 3.2 13.3 0.7
C19 A:VKZ302 3.2 20.5 0.7
C23 A:VKZ302 3.2 18.0 0.1
IR1 A:VKZ302 3.2 20.2 0.1
C20 A:VKZ302 3.3 20.1 0.7
C21 A:VKZ302 3.3 21.4 0.7
IR1 A:VKZ302 3.3 27.0 0.2
C22 A:VKZ302 3.3 19.6 0.7
C18 A:VKZ302 3.3 18.9 0.7
C1 A:VKZ302 3.4 19.8 0.1
C4 A:VKZ302 3.4 19.4 0.1
C24 A:VKZ302 3.5 10.6 0.7
C21 A:VKZ302 3.6 20.2 0.1
C24 A:VKZ302 3.7 19.1 0.2
C13 A:VKZ302 3.8 25.3 0.2
C14 A:VKZ302 3.9 20.1 0.1
N1 A:VKZ302 3.9 24.3 0.2
C16 A:VKZ302 4.0 25.6 0.2
C2 A:VKZ302 4.0 19.4 0.1
O3 A:VKZ302 4.0 14.7 0.7
C4 A:VKZ302 4.1 21.9 0.2
C3 A:VKZ302 4.2 19.3 0.1
C15 A:VKZ302 4.2 20.1 0.1
C4 A:VKZ302 4.3 11.7 0.7
C2 A:VKZ302 4.3 13.0 0.7
CL1 A:VKZ302 4.4 27.1 0.2
C20 A:VKZ302 4.5 20.4 0.1
C24 A:VKZ302 4.5 17.0 0.1
C17 A:VKZ302 4.5 25.4 0.2
C7 A:VKZ302 4.6 8.7 0.7
C13 A:VKZ302 4.6 20.2 0.1
C7 A:VKZ302 4.6 16.6 0.2
C22 A:VKZ302 4.7 25.5 0.2
C3 A:VKZ302 4.8 12.4 0.7
NE2 A:GLN92 4.8 13.3 1.0
OD1 A:ASN67 5.0 17.3 1.0

Iridium binding site 2 out of 3 in 7onq

Go back to Iridium Binding Sites List in 7onq
Iridium 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 Iridium with other atoms in the Ir 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:Ir302

b:27.0
occ:0.20
 IR1 A:VKZ302 0.0 27.0 0.2
C5 A:VKZ302 1.4 19.6 0.1
N1 A:VKZ302 1.6 19.6 0.1
C6 A:VKZ302 1.6 19.4 0.1
C6 A:VKZ302 1.7 13.6 0.7
N1 A:VKZ302 1.9 24.3 0.2
N2 A:VKZ302 1.9 15.0 0.7
O3 A:VKZ302 2.0 14.7 0.7
N2 A:VKZ302 2.0 23.8 0.2
N2 A:VKZ302 2.0 19.2 0.1
C15 A:VKZ302 2.1 25.6 0.2
C14 A:VKZ302 2.1 25.8 0.2
C13 A:VKZ302 2.1 25.3 0.2
C16 A:VKZ302 2.1 25.6 0.2
C17 A:VKZ302 2.1 25.4 0.2
C23 A:VKZ302 2.4 22.2 0.2
CL1 A:VKZ302 2.4 27.1 0.2
C5 A:VKZ302 2.5 13.3 0.7
IR1 A:VKZ302 2.5 20.2 0.1
C1 A:VKZ302 2.5 19.8 0.1
C23 A:VKZ302 2.6 13.3 0.7
C5 A:VKZ302 2.6 23.0 0.2
C6 A:VKZ302 2.6 22.4 0.2
O3 A:VKZ302 2.6 20.2 0.1
C4 A:VKZ302 2.7 19.4 0.1
CL1 A:VKZ302 2.8 19.8 0.1
C1 A:VKZ302 3.0 23.6 0.2
N1 A:VKZ302 3.2 13.9 0.7
C20 A:VKZ302 3.2 25.9 0.2
C21 A:VKZ302 3.2 25.6 0.2
C22 A:VKZ302 3.3 25.5 0.2
C19 A:VKZ302 3.3 24.1 0.2
C19 A:VKZ302 3.3 20.5 0.7
C18 A:VKZ302 3.3 26.0 0.2
C2 A:VKZ302 3.3 19.4 0.1
IR1 A:VKZ302 3.3 14.5 0.7
C23 A:VKZ302 3.4 18.0 0.1
C4 A:VKZ302 3.4 11.7 0.7
CE2 A:PHE130 3.5 18.9 1.0
C24 A:VKZ302 3.6 19.1 0.2
C3 A:VKZ302 3.6 19.3 0.1
C16 A:VKZ302 3.7 17.3 0.7
O3 A:VKZ302 3.8 21.2 0.2
C24 A:VKZ302 3.9 10.6 0.7
CZ A:PHE130 4.0 16.7 1.0
C24 A:VKZ302 4.0 17.0 0.1
C4 A:VKZ302 4.1 21.9 0.2
CD2 A:PHE130 4.1 17.2 1.0
C16 A:VKZ302 4.1 20.0 0.1
C2 A:VKZ302 4.2 22.2 0.2
C17 A:VKZ302 4.2 20.1 0.1
C15 A:VKZ302 4.2 18.5 0.7
C1 A:VKZ302 4.3 13.7 0.7
C15 A:VKZ302 4.3 20.1 0.1
C20 A:VKZ302 4.4 20.1 0.7
C13 A:VKZ302 4.4 20.2 0.1
C17 A:VKZ302 4.4 15.5 0.7
C3 A:VKZ302 4.5 12.4 0.7
C14 A:VKZ302 4.5 20.1 0.1
C3 A:VKZ302 4.6 21.8 0.2
C19 A:VKZ302 4.6 20.2 0.1
NE2 A:GLN92 4.6 13.3 1.0
C7 A:VKZ302 4.7 16.6 0.2
C18 A:VKZ302 4.7 20.2 0.1
CD1 A:ILE91 4.8 14.1 1.0
CE1 A:PHE130 4.8 14.6 1.0
CL1 A:VKZ302 4.8 29.8 0.7
C7 A:VKZ302 4.9 8.7 0.7
C2 A:VKZ302 4.9 13.0 0.7
CG A:PHE130 5.0 14.4 1.0
C18 A:VKZ302 5.0 18.9 0.7
C12 A:VKZ302 5.0 15.9 0.2
C12 A:VKZ302 5.0 8.3 0.7

Iridium binding site 3 out of 3 in 7onq

Go back to Iridium Binding Sites List in 7onq
Iridium 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 Iridium with other atoms in the Ir 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:Ir302

b:20.2
occ:0.10
 IR1 A:VKZ302 0.0 20.2 0.1
C13 A:VKZ302 0.9 25.3 0.2
C19 A:VKZ302 1.2 20.5 0.7
C14 A:VKZ302 1.2 25.8 0.2
C22 A:VKZ302 1.5 25.5 0.2
C21 A:VKZ302 1.9 25.6 0.2
N2 A:VKZ302 2.1 19.2 0.1
C14 A:VKZ302 2.1 20.1 0.1
C15 A:VKZ302 2.1 20.1 0.1
C13 A:VKZ302 2.1 20.2 0.1
N1 A:VKZ302 2.1 19.6 0.1
C16 A:VKZ302 2.1 20.0 0.1
C17 A:VKZ302 2.1 20.1 0.1
C16 A:VKZ302 2.2 17.3 0.7
C17 A:VKZ302 2.4 25.4 0.2
CL1 A:VKZ302 2.4 19.8 0.1
IR1 A:VKZ302 2.5 27.0 0.2
C15 A:VKZ302 2.6 25.6 0.2
N2 A:VKZ302 2.8 15.0 0.7
N2 A:VKZ302 2.8 23.8 0.2
C23 A:VKZ302 2.8 13.3 0.7
C17 A:VKZ302 2.9 15.5 0.7
C6 A:VKZ302 3.0 19.4 0.1
C16 A:VKZ302 3.0 25.6 0.2
C5 A:VKZ302 3.1 19.6 0.1
C18 A:VKZ302 3.1 18.9 0.7
C23 A:VKZ302 3.1 18.0 0.1
C1 A:VKZ302 3.2 19.8 0.1
C21 A:VKZ302 3.2 20.2 0.1
C20 A:VKZ302 3.2 20.4 0.1
C22 A:VKZ302 3.2 20.0 0.1
IR1 A:VKZ302 3.2 14.5 0.7
C19 A:VKZ302 3.3 20.2 0.1
C18 A:VKZ302 3.3 20.2 0.1
C23 A:VKZ302 3.3 22.2 0.2
C15 A:VKZ302 3.4 18.5 0.7
C6 A:VKZ302 3.6 13.6 0.7
C18 A:VKZ302 3.7 26.0 0.2
C24 A:VKZ302 3.8 19.1 0.2
C24 A:VKZ302 3.8 10.6 0.7
C20 A:VKZ302 3.9 25.9 0.2
C6 A:VKZ302 4.0 22.4 0.2
C20 A:VKZ302 4.0 20.1 0.7
CE2 A:PHE130 4.1 18.9 1.0
C24 A:VKZ302 4.1 17.0 0.1
O3 A:VKZ302 4.2 20.2 0.1
N1 A:VKZ302 4.2 24.3 0.2
C13 A:VKZ302 4.2 17.3 0.7
O3 A:VKZ302 4.3 14.7 0.7
N1 A:VKZ302 4.3 13.9 0.7
C5 A:VKZ302 4.3 13.3 0.7
C14 A:VKZ302 4.4 17.8 0.7
CL1 A:VKZ302 4.4 27.1 0.2
C19 A:VKZ302 4.5 24.1 0.2
C5 A:VKZ302 4.6 23.0 0.2
C2 A:VKZ302 4.6 19.4 0.1
C4 A:VKZ302 4.7 19.4 0.1
CD2 A:PHE130 4.8 17.2 1.0
O3 A:VKZ302 4.9 21.2 0.2
CZ A:PHE130 5.0 16.7 1.0

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: Mon Aug 12 03:52:27 2024

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