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

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

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

Protein crystallography data

The structure of Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-Functionalised Anderson-Evans Polyoxometalate, PDB code: 8bqp 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) 38.19 / 1.24
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 76.388, 76.388, 36.981, 90, 90, 90
R / Rfree (%) 14.4 / 16.7

Other elements in 8bqp:

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

Chlorine (Cl) 3 atoms
Manganese (Mn) 1 atom

Molybdenum Binding Sites:

The binding sites of Molybdenum atom in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-Functionalised Anderson-Evans Polyoxometalate (pdb code 8bqp). 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 Methyl-Functionalised Anderson-Evans Polyoxometalate, PDB code: 8bqp:
Jump to Molybdenum binding site number: 1; 2; 3; 4; 5; 6;

Molybdenum binding site 1 out of 6 in 8bqp

Go back to Molybdenum Binding Sites List in 8bqp
Molybdenum binding site 1 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-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 Methyl-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:11.8
occ:0.57
 MO1 A:U7U201 0.0 11.8 0.6
O12 A:U7U201 1.7 12.2 0.6
O5 A:U7U201 1.7 12.7 0.6
O6 A:U7U201 1.9 11.1 0.6
O9 A:U7U201 1.9 11.1 0.6
O2 A:U7U201 2.3 11.8 0.6
O3 A:U7U201 2.4 10.7 0.6
HH11 A:ARG14 3.3 21.0 1.0
C6 A:U7U201 3.3 12.5 0.6
MO3 A:U7U201 3.3 11.8 0.6
MN1 A:U7U201 3.3 11.3 0.6
MO4 A:U7U201 3.3 12.5 0.6
C2 A:U7U201 3.4 10.7 0.6
HD2 A:ARG14 3.4 18.6 1.0
O11 A:U7U201 3.7 11.7 0.6
O17 A:U7U201 3.8 13.1 0.6
O1 A:U7U201 3.8 11.8 0.6
O16 A:U7U201 3.9 11.6 0.6
NH1 A:ARG14 4.1 17.5 1.0
O A:HOH377 4.3 25.2 1.0
CD A:ARG14 4.3 15.5 1.0
HH12 A:ARG14 4.4 21.0 1.0
C5 A:U7U201 4.4 13.0 0.6
C7 A:U7U201 4.4 13.6 0.6
C4 A:U7U201 4.5 11.6 0.6
C1 A:U7U201 4.5 11.1 0.6
O A:HOH364 4.5 34.0 1.0
O14 A:U7U201 4.6 12.7 0.6
O22 A:U7U201 4.6 13.0 0.6
HG2 A:ARG14 4.6 18.2 1.0
O8 A:U7U201 4.7 11.7 0.6
O18 A:U7U201 4.7 12.7 0.6
HD3 A:ARG14 4.8 18.6 1.0
HG3 A:ARG14 4.8 18.2 1.0
CG A:ARG14 4.9 15.2 1.0
O A:HOH432 4.9 29.2 1.0
O15 A:U7U201 4.9 12.8 0.6

Molybdenum binding site 2 out of 6 in 8bqp

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Molybdenum binding site 2 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-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 Methyl-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:12.6
occ:0.57
 MO2 A:U7U201 0.0 12.6 0.6
O13 A:U7U201 1.7 13.7 0.6
O7 A:U7U201 1.7 13.4 0.6
O10 A:U7U201 1.9 12.6 0.6
O8 A:U7U201 1.9 11.7 0.6
O4 A:U7U201 2.3 11.5 0.6
O1 A:U7U201 2.4 11.8 0.6
C3 A:U7U201 3.3 11.7 0.6
MO5 A:U7U201 3.3 12.9 0.6
MN1 A:U7U201 3.3 11.3 0.6
MO3 A:U7U201 3.3 11.8 0.6
C7 A:U7U201 3.4 13.6 0.6
O A:HOH343 3.7 38.5 1.0
O19 A:U7U201 3.7 14.2 0.6
O14 A:U7U201 3.7 12.7 0.6
O3 A:U7U201 3.9 10.7 0.6
O15 A:U7U201 3.9 12.8 0.6
O A:HOH379 4.1 46.6 1.0
O A:HOH407 4.4 39.6 1.0
C2 A:U7U201 4.4 10.7 0.6
C8 A:U7U201 4.4 13.2 0.6
C1 A:U7U201 4.4 11.1 0.6
C5 A:U7U201 4.5 13.0 0.6
O23 A:U7U201 4.5 13.7 0.6
O11 A:U7U201 4.6 11.7 0.6
O6 A:U7U201 4.7 11.1 0.6
O20 A:U7U201 4.7 13.3 0.6
O16 A:U7U201 4.9 11.6 0.6

Molybdenum binding site 3 out of 6 in 8bqp

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Molybdenum binding site 3 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-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 Methyl-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:11.8
occ:0.57
 MO3 A:U7U201 0.0 11.8 0.6
O11 A:U7U201 1.7 11.7 0.6
O14 A:U7U201 1.7 12.7 0.6
O8 A:U7U201 1.9 11.7 0.6
O6 A:U7U201 1.9 11.1 0.6
O1 A:U7U201 2.3 11.8 0.6
O3 A:U7U201 2.3 10.7 0.6
MO1 A:U7U201 3.3 11.8 0.6
MN1 A:U7U201 3.3 11.3 0.6
MO2 A:U7U201 3.3 12.6 0.6
C7 A:U7U201 3.3 13.6 0.6
C2 A:U7U201 3.4 10.7 0.6
O12 A:U7U201 3.7 12.2 0.6
O13 A:U7U201 3.7 13.7 0.6
O4 A:U7U201 3.9 11.5 0.6
O2 A:U7U201 3.9 11.8 0.6
O A:HOH377 4.1 25.2 1.0
O A:HOH343 4.4 38.5 1.0
O A:HOH379 4.4 46.6 1.0
C3 A:U7U201 4.4 11.7 0.6
C1 A:U7U201 4.5 11.1 0.6
C5 A:U7U201 4.5 13.0 0.6
C6 A:U7U201 4.5 12.5 0.6
O5 A:U7U201 4.6 12.7 0.6
O7 A:U7U201 4.6 13.4 0.6
O9 A:U7U201 4.7 11.1 0.6
O10 A:U7U201 4.7 12.6 0.6
O A:HOH430 4.8 41.6 1.0
O16 A:U7U201 4.9 11.6 0.6
O15 A:U7U201 5.0 12.8 0.6

Molybdenum binding site 4 out of 6 in 8bqp

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Molybdenum binding site 4 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-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 Methyl-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:12.5
occ:0.57
 MO4 A:U7U201 0.0 12.5 0.6
O17 A:U7U201 1.7 13.1 0.6
O22 A:U7U201 1.7 13.0 0.6
O9 A:U7U201 1.9 11.1 0.6
O18 A:U7U201 1.9 12.7 0.6
O16 A:U7U201 2.3 11.6 0.6
O2 A:U7U201 2.3 11.8 0.6
HH11 A:ARG14 3.1 21.0 1.0
C4 A:U7U201 3.3 11.6 0.6
MN1 A:U7U201 3.3 11.3 0.6
MO6 A:U7U201 3.3 13.4 0.6
MO1 A:U7U201 3.3 11.8 0.6
C6 A:U7U201 3.4 12.5 0.6
NH1 A:ARG14 3.7 17.5 1.0
HH12 A:ARG14 3.7 21.0 1.0
HE1 A:HIS15 3.7 24.2 1.0
O21 A:U7U201 3.7 13.3 0.6
HG2 A:ARG14 3.8 18.2 1.0
O5 A:U7U201 3.8 12.7 0.6
HD1 A:HIS15 3.8 24.5 1.0
O3 A:U7U201 3.9 10.7 0.6
O15 A:U7U201 3.9 12.8 0.6
CE1 A:HIS15 4.0 20.2 1.0
O A:HOH332 4.0 29.5 1.0
ND1 A:HIS15 4.0 20.4 1.0
O A:HOH329 4.2 27.4 1.0
HD2 A:ARG14 4.3 18.6 1.0
C2 A:U7U201 4.4 10.7 0.6
C1 A:U7U201 4.4 11.1 0.6
HA A:HIS15 4.4 22.6 1.0
C5 A:U7U201 4.5 13.0 0.6
C8 A:U7U201 4.5 13.2 0.6
O A:HOH374 4.6 42.5 1.0
CG A:ARG14 4.6 15.2 1.0
O24 A:U7U201 4.6 14.6 0.6
O12 A:U7U201 4.6 12.2 0.6
O20 A:U7U201 4.7 13.3 0.6
O A:HOH370 4.7 26.0 1.0
O6 A:U7U201 4.7 11.1 0.6
HG3 A:ARG14 4.8 18.2 1.0
NE2 A:HIS15 4.8 19.6 1.0
CZ A:ARG14 4.9 16.6 1.0
CD A:ARG14 4.9 15.5 1.0
O A:ARG14 4.9 16.8 1.0
CG A:HIS15 4.9 18.9 1.0
O1 A:U7U201 4.9 11.8 0.6
O4 A:U7U201 5.0 11.5 0.6

Molybdenum binding site 5 out of 6 in 8bqp

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Molybdenum binding site 5 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-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 Methyl-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:12.9
occ:0.57
 MO5 A:U7U201 0.0 12.9 0.6
O23 A:U7U201 1.7 13.7 0.6
O19 A:U7U201 1.7 14.2 0.6
O10 A:U7U201 1.9 12.6 0.6
O20 A:U7U201 1.9 13.3 0.6
O4 A:U7U201 2.3 11.5 0.6
O15 A:U7U201 2.4 12.8 0.6
MO2 A:U7U201 3.3 12.6 0.6
MO6 A:U7U201 3.3 13.4 0.6
C3 A:U7U201 3.3 11.7 0.6
C8 A:U7U201 3.3 13.2 0.6
MN1 A:U7U201 3.3 11.3 0.6
O7 A:U7U201 3.7 13.4 0.6
O24 A:U7U201 3.8 14.6 0.6
O16 A:U7U201 3.9 11.6 0.6
O1 A:U7U201 3.9 11.8 0.6
O A:HOH373 4.1 27.8 1.0
C4 A:U7U201 4.4 11.6 0.6
C1 A:U7U201 4.4 11.1 0.6
C7 A:U7U201 4.4 13.6 0.6
C5 A:U7U201 4.5 13.0 0.6
O13 A:U7U201 4.6 13.7 0.6
O21 A:U7U201 4.6 13.3 0.6
O8 A:U7U201 4.7 11.7 0.6
O18 A:U7U201 4.8 12.7 0.6
O3 A:U7U201 5.0 10.7 0.6

Molybdenum binding site 6 out of 6 in 8bqp

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Molybdenum binding site 6 out of 6 in the Hen Egg-White Lysozyme (Hewl) Complexed with Methyl-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 Methyl-Functionalised Anderson-Evans Polyoxometalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo201

b:13.4
occ:0.57
 MO6 A:U7U201 0.0 13.4 0.6
O24 A:U7U201 1.7 14.6 0.6
O21 A:U7U201 1.7 13.3 0.6
O20 A:U7U201 1.9 13.3 0.6
O18 A:U7U201 1.9 12.7 0.6
O15 A:U7U201 2.3 12.8 0.6
O16 A:U7U201 2.4 11.6 0.6
C4 A:U7U201 3.3 11.6 0.6
MN1 A:U7U201 3.3 11.3 0.6
MO5 A:U7U201 3.3 12.9 0.6
MO4 A:U7U201 3.3 12.5 0.6
C8 A:U7U201 3.4 13.2 0.6
O22 A:U7U201 3.8 13.0 0.6
O23 A:U7U201 3.8 13.7 0.6
O A:HOH329 3.9 27.4 1.0
O2 A:U7U201 3.9 11.8 0.6
O4 A:U7U201 3.9 11.5 0.6
O A:HOH332 4.1 29.5 1.0
O A:HOH376 4.4 51.8 1.0
C1 A:U7U201 4.4 11.1 0.6
C5 A:U7U201 4.4 13.0 0.6
C6 A:U7U201 4.4 12.5 0.6
C3 A:U7U201 4.4 11.7 0.6
O17 A:U7U201 4.6 13.1 0.6
O A:HOH373 4.6 27.8 1.0
O19 A:U7U201 4.6 14.2 0.6
O10 A:U7U201 4.7 12.6 0.6
O9 A:U7U201 4.8 11.1 0.6
HD1 A:HIS15 4.9 24.5 1.0
O1 A:U7U201 4.9 11.8 0.6
O3 A:U7U201 5.0 10.7 0.6
HA A:HIS15 5.0 22.6 1.0

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 17:05:28 2024

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