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Molybdenum in PDB 8bqq: Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate

Enzymatic activity of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate

All present enzymatic activity of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate:
3.2.1.17;

Protein crystallography data

The structure of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate, PDB code: 8bqq was solved by S.Lentink, D.E.Salazar Marcano, M.A.Moussawi, L.Vandebroek, L.Vanmeervelt, T.N.Parac-Vogt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.30 / 1.57
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 76.607, 76.607, 37.098, 90, 90, 90
R / Rfree (%) 19.1 / 23.2

Other elements in 8bqq:

The structure of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Manganese (Mn) 1 atom

Molybdenum Binding Sites:

The binding sites of Molybdenum atom in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate (pdb code 8bqq). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 6 binding sites of Molybdenum where determined in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate, PDB code: 8bqq:
Jump to Molybdenum binding site number: 1; 2; 3; 4; 5; 6;

Molybdenum binding site 1 out of 6 in 8bqq

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Molybdenum binding site 1 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:24.6
occ:0.40
 MO1 A:RJU201 0.0 24.6 0.4
O5 A:RJU201 1.7 26.3 0.4
O12 A:RJU201 1.7 25.0 0.4
O6 A:RJU201 1.9 25.2 0.4
O9 A:RJU201 1.9 24.6 0.4
O2 A:RJU201 2.3 24.7 0.4
O3 A:RJU201 2.4 22.7 0.4
MO4 A:RJU201 3.3 25.3 0.4
MN1 A:RJU201 3.3 22.6 0.4
C2 A:RJU201 3.4 23.4 0.4
C6 A:RJU201 3.4 23.8 0.4
MO3 A:RJU201 3.4 23.2 0.4
O A:HOH302 3.4 29.3 0.6
O17 A:RJU201 3.8 27.7 0.4
O11 A:RJU201 3.8 24.2 0.4
O16 A:RJU201 3.8 25.6 0.4
O1 A:RJU201 3.8 22.8 0.4
O A:HOH323 3.9 28.8 0.7
C4 A:RJU201 4.4 26.4 0.4
C5 A:RJU201 4.4 24.5 0.4
C7 A:RJU201 4.5 24.8 0.4
C1 A:RJU201 4.5 25.3 0.4
O14 A:RJU201 4.5 23.2 0.4
O22 A:RJU201 4.6 27.4 0.4
O18 A:RJU201 4.7 25.9 0.4
O8 A:RJU201 4.7 23.1 0.4
O15 A:RJU201 4.9 22.8 0.4
O4 A:RJU201 5.0 23.3 0.4

Molybdenum binding site 2 out of 6 in 8bqq

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Molybdenum binding site 2 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:21.3
occ:0.40
 MO2 A:RJU201 0.0 21.3 0.4
O13 A:RJU201 1.7 22.0 0.4
O7 A:RJU201 1.7 23.2 0.4
O10 A:RJU201 1.9 23.0 0.4
O8 A:RJU201 1.9 23.1 0.4
O4 A:RJU201 2.3 23.3 0.4
O1 A:RJU201 2.4 22.8 0.4
MO5 A:RJU201 3.3 22.6 0.4
C7 A:RJU201 3.3 24.8 0.4
MO3 A:RJU201 3.3 23.2 0.4
MN1 A:RJU201 3.3 22.6 0.4
C3 A:RJU201 3.4 22.6 0.4
N A:LEU25 3.7 22.9 1.0
O19 A:RJU201 3.8 23.5 0.4
O14 A:RJU201 3.8 23.2 0.4
O15 A:RJU201 3.8 22.8 0.4
O3 A:RJU201 3.9 22.7 0.4
NE2 A:GLN121 4.0 34.0 1.0
CB A:LEU25 4.0 22.9 1.0
CB A:SER24 4.0 25.8 1.0
C8 A:RJU201 4.4 23.7 0.4
CA A:SER24 4.4 24.3 1.0
C5 A:RJU201 4.5 24.5 0.4
C1 A:RJU201 4.5 25.3 0.4
C2 A:RJU201 4.5 23.4 0.4
CA A:LEU25 4.5 21.3 1.0
O23 A:RJU201 4.5 25.6 0.4
C A:SER24 4.6 23.2 1.0
O11 A:RJU201 4.6 24.2 0.4
OE1 A:GLN121 4.6 26.0 1.0
CB A:ASP18 4.6 27.9 1.0
CD1 A:ILE124 4.6 33.8 1.0
O20 A:RJU201 4.7 22.9 0.4
O6 A:RJU201 4.7 25.2 0.4
CD A:GLN121 4.7 34.8 1.0
OG A:SER24 4.9 26.6 1.0
O16 A:RJU201 4.9 25.6 0.4
O2 A:RJU201 5.0 24.7 0.4

Molybdenum binding site 3 out of 6 in 8bqq

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Molybdenum binding site 3 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 3 of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:23.2
occ:0.40
 MO3 A:RJU201 0.0 23.2 0.4
O14 A:RJU201 1.7 23.2 0.4
O11 A:RJU201 1.7 24.2 0.4
O8 A:RJU201 1.9 23.1 0.4
O6 A:RJU201 1.9 25.2 0.4
O1 A:RJU201 2.3 22.8 0.4
O3 A:RJU201 2.4 22.7 0.4
MN1 A:RJU201 3.3 22.6 0.4
MO2 A:RJU201 3.3 21.3 0.4
C7 A:RJU201 3.3 24.8 0.4
C2 A:RJU201 3.4 23.4 0.4
MO1 A:RJU201 3.4 24.6 0.4
O13 A:RJU201 3.7 22.0 0.4
O12 A:RJU201 3.7 25.0 0.4
O A:HOH302 3.8 29.3 0.6
O4 A:RJU201 3.9 23.3 0.4
O2 A:RJU201 3.9 24.7 0.4
CB A:SER24 4.4 25.8 1.0
C3 A:RJU201 4.4 22.6 0.4
C6 A:RJU201 4.4 23.8 0.4
C1 A:RJU201 4.4 25.3 0.4
C5 A:RJU201 4.4 24.5 0.4
O7 A:RJU201 4.5 23.2 0.4
O5 A:RJU201 4.6 26.3 0.4
O A:HOH306 4.6 31.4 0.6
OD1 A:ASN19 4.7 38.0 1.0
O10 A:RJU201 4.7 23.0 0.4
O9 A:RJU201 4.7 24.6 0.4
NE2 A:GLN121 4.8 34.0 1.0
CG A:ASN19 4.8 29.9 1.0
O16 A:RJU201 4.9 25.6 0.4
O15 A:RJU201 4.9 22.8 0.4

Molybdenum binding site 4 out of 6 in 8bqq

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Molybdenum binding site 4 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 4 of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:25.3
occ:0.40
 MO4 A:RJU201 0.0 25.3 0.4
O17 A:RJU201 1.7 27.7 0.4
O22 A:RJU201 1.7 27.4 0.4
O18 A:RJU201 1.9 25.9 0.4
O9 A:RJU201 1.9 24.6 0.4
O2 A:RJU201 2.3 24.7 0.4
O16 A:RJU201 2.4 25.6 0.4
MO1 A:RJU201 3.3 24.6 0.4
C6 A:RJU201 3.3 23.8 0.4
MN1 A:RJU201 3.4 22.6 0.4
MO6 A:RJU201 3.4 24.3 0.4
C4 A:RJU201 3.4 26.4 0.4
O5 A:RJU201 3.8 26.3 0.4
O21 A:RJU201 3.8 26.2 0.4
O15 A:RJU201 3.9 22.8 0.4
O3 A:RJU201 3.9 22.7 0.4
C5 A:RJU201 4.4 24.5 0.4
C2 A:RJU201 4.4 23.4 0.4
C8 A:RJU201 4.5 23.7 0.4
C1 A:RJU201 4.5 25.3 0.4
O12 A:RJU201 4.6 25.0 0.4
O24 A:RJU201 4.6 25.3 0.4
O6 A:RJU201 4.7 25.2 0.4
O20 A:RJU201 4.7 22.9 0.4
O1 A:RJU201 4.9 22.8 0.4

Molybdenum binding site 5 out of 6 in 8bqq

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Molybdenum binding site 5 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 5 of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:22.6
occ:0.40
 MO5 A:RJU201 0.0 22.6 0.4
O23 A:RJU201 1.7 25.6 0.4
O19 A:RJU201 1.7 23.5 0.4
O10 A:RJU201 1.9 23.0 0.4
O20 A:RJU201 1.9 22.9 0.4
O4 A:RJU201 2.3 23.3 0.4
O15 A:RJU201 2.4 22.8 0.4
MO2 A:RJU201 3.3 21.3 0.4
C3 A:RJU201 3.3 22.6 0.4
MN1 A:RJU201 3.4 22.6 0.4
MO6 A:RJU201 3.4 24.3 0.4
C8 A:RJU201 3.4 23.7 0.4
O7 A:RJU201 3.7 23.2 0.4
O24 A:RJU201 3.7 25.3 0.4
O16 A:RJU201 3.9 25.6 0.4
O1 A:RJU201 3.9 22.8 0.4
NZ A:LYS13 4.2 31.8 1.0
C4 A:RJU201 4.4 26.4 0.4
C1 A:RJU201 4.4 25.3 0.4
C7 A:RJU201 4.5 24.8 0.4
O13 A:RJU201 4.5 22.0 0.4
C5 A:RJU201 4.5 24.5 0.4
CD1 A:ILE124 4.6 33.8 1.0
O21 A:RJU201 4.6 26.2 0.4
CD2 A:LEU25 4.6 24.5 1.0
O8 A:RJU201 4.7 23.1 0.4
O18 A:RJU201 4.7 25.9 0.4
CE A:LYS13 4.8 29.3 1.0
O3 A:RJU201 4.9 22.7 0.4
CD A:LYS13 5.0 27.5 1.0
CB A:LEU25 5.0 22.9 1.0

Molybdenum binding site 6 out of 6 in 8bqq

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Molybdenum binding site 6 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 6 of Hen Egg-White Lysozyme (Hewl) Complexed with Amine-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:24.3
occ:0.40
 MO6 A:RJU201 0.0 24.3 0.4
O24 A:RJU201 1.7 25.3 0.4
O21 A:RJU201 1.7 26.2 0.4
O20 A:RJU201 1.9 22.9 0.4
O18 A:RJU201 1.9 25.9 0.4
O15 A:RJU201 2.3 22.8 0.4
O16 A:RJU201 2.4 25.6 0.4
MN1 A:RJU201 3.3 22.6 0.4
C4 A:RJU201 3.3 26.4 0.4
MO5 A:RJU201 3.4 22.6 0.4
MO4 A:RJU201 3.4 25.3 0.4
C8 A:RJU201 3.4 23.7 0.4
O23 A:RJU201 3.7 25.6 0.4
O22 A:RJU201 3.7 27.4 0.4
O2 A:RJU201 3.9 24.7 0.4
O4 A:RJU201 3.9 23.3 0.4
NZ A:LYS13 4.3 31.8 1.0
C1 A:RJU201 4.4 25.3 0.4
C5 A:RJU201 4.5 24.5 0.4
C6 A:RJU201 4.5 23.8 0.4
C3 A:RJU201 4.5 22.6 0.4
O17 A:RJU201 4.6 27.7 0.4
O19 A:RJU201 4.6 23.5 0.4
O10 A:RJU201 4.7 23.0 0.4
O9 A:RJU201 4.7 24.6 0.4
O3 A:RJU201 4.9 22.7 0.4
O1 A:RJU201 4.9 22.8 0.4

Reference:

S.Lentink, D.Salazar Marcano, M.A.Moussawi, L.Vandebroek, L.Van Meervelt, T.Parac-Vogt. Fine-Tuning Non-Covalent Interactions Between Hybrid Metal-Oxo Clusters and Proteins Faraday Disc.Chem.Soc 2022.
ISSN: ESSN 1364-5498
DOI: 10.1039/D2FD00161F
Page generated: Sun Oct 6 17:05:35 2024

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