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Iridium in PDB 5bru: Catalytic Improvement of An Artificial Metalloenzyme By Computational Design

Enzymatic activity of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design

All present enzymatic activity of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design:
4.2.1.1;

Protein crystallography data

The structure of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design, PDB code: 5bru was solved by T.Heinisch, M.Pellizzoni, M.Duerrenberger, C.E.Tinberg, V.Koehler, J.Klehr, D.Haeussinger, D.Baker, T.R.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.11 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.308, 41.689, 72.343, 90.00, 104.26, 90.00
R / Rfree (%) 13.7 / 19.4

Other elements in 5bru:

The structure of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design also contains other interesting chemical elements:

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

Iridium Binding Sites:

The binding sites of Iridium atom in the Catalytic Improvement of An Artificial Metalloenzyme By Computational Design (pdb code 5bru). This binding sites where shown within 5.0 Angstroms radius around Iridium atom.
In total only one binding site of Iridium was determined in the Catalytic Improvement of An Artificial Metalloenzyme By Computational Design, PDB code: 5bru:

Iridium binding site 1 out of 1 in 5bru

Go back to Iridium Binding Sites List in 5bru
Iridium binding site 1 out of 1 in the Catalytic Improvement of An Artificial Metalloenzyme By Computational Design


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 1 of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ir302

b:34.3
occ:1.00
 IR A:8TH302 0.0 34.3 1.0
N3 A:8TH302 2.0 37.1 1.0
N21 A:8TH302 2.0 28.0 1.0
C5 A:8TH302 2.1 39.2 1.0
C3 A:8TH302 2.1 42.6 1.0
C7 A:8TH302 2.1 41.7 1.0
C9 A:8TH302 2.2 40.0 1.0
C1 A:8TH302 2.2 43.6 1.0
CL A:8TH302 2.3 48.4 1.0
C22 A:8TH302 2.9 28.9 1.0
C21 A:8TH302 3.0 35.1 1.0
C24 A:8TH302 3.0 32.0 1.0
S2 A:8TH302 3.0 45.2 1.0
O3 A:8TH302 3.1 48.2 1.0
C6 A:8TH302 3.2 46.3 1.0
C4 A:8TH302 3.2 52.8 1.0
C8 A:8TH302 3.3 36.5 1.0
C11 A:8TH302 3.3 50.3 1.0
C40 A:8TH302 3.3 39.8 1.0
C10 A:8TH302 3.3 38.2 1.0
O4 A:8TH302 3.8 56.2 1.0
C23 A:8TH302 4.3 28.1 1.0
C25 A:8TH302 4.3 27.5 1.0
C13 A:8TH302 4.5 55.0 1.0
C14 A:8TH302 4.7 53.7 1.0
C41 A:8TH302 4.7 37.0 1.0
C26 A:8TH302 4.9 23.9 1.0

Reference:

T.Heinisch, M.Pellizzoni, M.Durrenberger, C.E.Tinberg, V.Kohler, J.Klehr, D.Haussinger, D.Baker, T.R.Ward. Improving the Catalytic Performance of An Artificial Metalloenzyme By Computational Design. J.Am.Chem.Soc. V. 137 10414 2015.
ISSN: ESSN 1520-5126
PubMed: 26226626
DOI: 10.1021/JACS.5B06622
Page generated: Mon Aug 12 03:31:47 2024

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