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Bromine in PDB 4mjo: Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3

Enzymatic activity of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3

All present enzymatic activity of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3:
3.1.3.11;

Protein crystallography data

The structure of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3, PDB code: 4mjo was solved by A.Ruf, C.Joseph, T.Tetaz, J.Benz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.74 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 65.974, 286.305, 83.692, 90.00, 97.79, 90.00
R / Rfree (%) 20.7 / 23.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 (pdb code 4mjo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3, PDB code: 4mjo:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 4mjo

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Bromine binding site 1 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:90.7
occ:1.00
 BR1 A:2C1401 0.0 90.7 1.0
C19 A:2C1401 1.9 71.3 1.0
C16 A:2C1401 2.9 71.7 1.0
C15 A:2C1401 2.9 65.8 1.0
CG A:MET18 3.6 42.4 1.0
CB A:MET18 3.9 40.0 1.0
SD A:MET18 4.1 56.6 1.0
BR1 C:2C1401 4.1 0.5 1.0
C19 C:2C1401 4.1 84.0 1.0
C15 C:2C1401 4.1 72.3 1.0
C7 A:2C1401 4.2 61.8 1.0
C6 A:2C1401 4.2 56.7 1.0
CA A:MET18 4.4 36.7 1.0
CA C:GLY28 4.5 31.7 1.0
CG A:ARG22 4.5 55.1 1.0
O A:MET18 4.6 39.5 1.0
CG2 C:THR31 4.6 27.1 1.0
O C:GLY28 4.7 29.4 1.0
N9 A:2C1401 4.7 55.0 1.0
CE A:MET18 4.8 55.0 1.0
CD A:ARG22 4.8 58.6 1.0
C A:MET18 4.9 38.4 1.0
C16 C:2C1401 4.9 72.9 1.0
C6 C:2C1401 4.9 59.4 1.0
CB C:THR31 4.9 27.3 1.0

Bromine binding site 2 out of 8 in 4mjo

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Bromine binding site 2 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:94.9
occ:1.00
 BR1 B:2C1401 0.0 94.9 1.0
C19 B:2C1401 1.9 69.6 1.0
C16 B:2C1401 2.9 67.4 1.0
C15 B:2C1401 2.9 60.3 1.0
CG B:MET18 3.5 38.9 1.0
CB B:MET18 3.8 36.5 1.0
SD B:MET18 4.0 52.3 1.0
BR1 D:2C1401 4.1 94.8 1.0
C6 B:2C1401 4.3 50.1 1.0
C7 B:2C1401 4.3 59.5 1.0
C15 D:2C1401 4.3 63.0 1.0
CA D:GLY28 4.3 33.0 1.0
C19 D:2C1401 4.3 75.0 1.0
O D:GLY28 4.3 38.8 1.0
CA B:MET18 4.3 34.0 1.0
CG B:ARG22 4.4 44.9 1.0
O B:MET18 4.4 32.2 1.0
CG2 D:THR31 4.5 23.6 1.0
CD B:ARG22 4.6 47.5 1.0
C D:GLY28 4.7 33.1 1.0
C B:MET18 4.7 33.2 1.0
N9 B:2C1401 4.8 53.4 1.0
CE B:MET18 4.8 51.6 1.0
CB D:THR31 4.8 24.5 1.0
CG D:GLN32 4.8 32.3 1.0

Bromine binding site 3 out of 8 in 4mjo

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Bromine binding site 3 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:0.5
occ:1.00
 BR1 C:2C1401 0.0 0.5 1.0
C19 C:2C1401 2.0 84.0 1.0
C16 C:2C1401 2.9 72.9 1.0
C15 C:2C1401 3.0 72.3 1.0
CG C:MET18 3.7 39.9 1.0
CB C:MET18 3.8 35.8 1.0
SD C:MET18 4.0 48.6 1.0
BR1 A:2C1401 4.1 90.7 1.0
CA A:GLY28 4.2 36.3 1.0
O A:GLY28 4.2 36.4 1.0
C7 C:2C1401 4.2 67.8 1.0
C19 A:2C1401 4.3 71.3 1.0
CG C:ARG22 4.3 57.5 1.0
C15 A:2C1401 4.3 65.8 1.0
C6 C:2C1401 4.3 59.4 1.0
CD C:ARG22 4.4 60.6 1.0
O C:MET18 4.4 32.9 1.0
CA C:MET18 4.4 33.5 1.0
CG2 A:THR31 4.6 27.9 1.0
C A:GLY28 4.6 35.0 1.0
CG A:GLN32 4.7 35.1 1.0
C C:MET18 4.7 34.0 1.0
N9 C:2C1401 4.7 61.8 1.0
CB A:THR31 4.8 28.8 1.0
CE C:MET18 4.9 48.0 1.0
NE2 A:GLN32 4.9 43.3 1.0
CD A:GLN32 4.9 40.9 1.0

Bromine binding site 4 out of 8 in 4mjo

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Bromine binding site 4 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:94.8
occ:1.00
 BR1 D:2C1401 0.0 94.8 1.0
C19 D:2C1401 2.0 75.0 1.0
C16 D:2C1401 2.9 68.6 1.0
C15 D:2C1401 3.0 63.0 1.0
CG D:MET18 3.6 35.3 1.0
CB D:MET18 3.9 33.5 1.0
SD D:MET18 4.0 51.0 1.0
C15 B:2C1401 4.0 60.3 1.0
CA B:GLY28 4.1 38.7 1.0
C19 B:2C1401 4.1 69.6 1.0
BR1 B:2C1401 4.1 94.9 1.0
O B:GLY28 4.1 38.0 1.0
C7 D:2C1401 4.3 58.5 1.0
C6 D:2C1401 4.3 54.4 1.0
CG2 B:THR31 4.4 29.9 1.0
C B:GLY28 4.5 38.8 1.0
CA D:MET18 4.6 31.1 1.0
CG D:ARG22 4.6 44.0 1.0
CB B:THR31 4.7 29.7 1.0
O D:MET18 4.7 33.9 1.0
CE D:MET18 4.7 51.3 1.0
CG B:GLN32 4.8 41.2 1.0
CD D:ARG22 4.8 47.7 1.0
N9 D:2C1401 4.8 56.2 1.0
C6 B:2C1401 4.8 50.1 1.0
C16 B:2C1401 4.9 67.4 1.0
C D:MET18 5.0 31.4 1.0

Bromine binding site 5 out of 8 in 4mjo

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Bromine binding site 5 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br401

b:91.5
occ:1.00
 BR1 E:2C1401 0.0 91.5 1.0
C19 E:2C1401 2.0 59.2 1.0
C15 E:2C1401 3.0 51.9 1.0
C16 E:2C1401 3.0 55.5 1.0
CG E:MET18 3.6 42.8 1.0
BR1 G:2C1401 3.7 97.8 1.0
C19 G:2C1401 3.9 78.9 1.0
CB E:MET18 3.9 38.4 1.0
C15 G:2C1401 4.0 67.6 1.0
SD E:MET18 4.0 54.0 1.0
C6 E:2C1401 4.3 45.0 1.0
C7 E:2C1401 4.3 50.2 1.0
CG2 G:THR31 4.4 29.7 1.0
CA G:GLY28 4.5 32.5 1.0
CA E:MET18 4.5 38.6 1.0
CG E:ARG22 4.6 44.9 1.0
O E:MET18 4.7 36.5 1.0
O G:GLY28 4.7 29.8 1.0
CE E:MET18 4.7 55.5 1.0
C16 G:2C1401 4.7 71.5 1.0
N9 E:2C1401 4.7 47.8 1.0
CB G:THR31 4.8 28.5 1.0
C6 G:2C1401 4.9 57.0 1.0
CD E:ARG22 4.9 45.4 1.0
C E:MET18 4.9 35.5 1.0

Bromine binding site 6 out of 8 in 4mjo

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Bromine binding site 6 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:0.9
occ:1.00
 BR1 F:2C1401 0.0 0.9 1.0
C19 F:2C1401 1.9 93.5 1.0
C15 F:2C1401 2.9 81.5 1.0
C16 F:2C1401 2.9 84.5 1.0
CG F:MET18 3.7 46.2 1.0
CB F:MET18 4.0 42.3 1.0
C15 H:2C1401 4.0 68.3 1.0
C19 H:2C1401 4.1 77.0 1.0
BR1 H:2C1401 4.1 92.5 1.0
SD F:MET18 4.1 55.2 1.0
CA H:GLY28 4.2 35.9 1.0
C6 F:2C1401 4.2 68.0 1.0
C7 F:2C1401 4.3 77.5 1.0
O H:GLY28 4.3 36.5 1.0
CG2 H:THR31 4.5 29.1 1.0
CA F:MET18 4.6 39.2 1.0
CG F:ARG22 4.6 54.0 1.0
O F:MET18 4.7 34.9 1.0
C H:GLY28 4.7 36.7 1.0
N9 F:2C1401 4.7 71.1 1.0
C6 H:2C1401 4.8 60.5 1.0
CB H:THR31 4.8 30.4 1.0
CE F:MET18 4.8 52.1 1.0
CG H:GLN32 4.9 46.1 1.0
C16 H:2C1401 4.9 75.0 1.0
CD F:ARG22 4.9 59.7 1.0
C F:MET18 5.0 37.4 1.0

Bromine binding site 7 out of 8 in 4mjo

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Bromine binding site 7 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br401

b:97.8
occ:1.00
 BR1 G:2C1401 0.0 97.8 1.0
C19 G:2C1401 1.9 78.9 1.0
C15 G:2C1401 2.9 67.6 1.0
C16 G:2C1401 2.9 71.5 1.0
CG G:MET18 3.6 41.7 1.0
BR1 E:2C1401 3.7 91.5 1.0
CB G:MET18 3.8 38.1 1.0
C19 E:2C1401 3.9 59.2 1.0
C15 E:2C1401 3.9 51.9 1.0
SD G:MET18 4.0 53.4 1.0
C6 G:2C1401 4.2 57.0 1.0
C7 G:2C1401 4.2 65.3 1.0
CA G:MET18 4.4 34.0 1.0
CA E:GLY28 4.4 41.3 1.0
CG G:ARG22 4.5 45.1 1.0
CG2 E:THR31 4.5 30.9 1.0
O G:MET18 4.5 34.7 1.0
O E:GLY28 4.6 40.5 1.0
CD G:ARG22 4.7 48.1 1.0
N9 G:2C1401 4.7 59.4 1.0
CE G:MET18 4.8 61.7 1.0
C16 E:2C1401 4.8 55.5 1.0
C G:MET18 4.8 34.0 1.0
CB E:THR31 4.9 29.8 1.0
C6 E:2C1401 4.9 45.0 1.0

Bromine binding site 8 out of 8 in 4mjo

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Bromine binding site 8 out of 8 in the Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Human Liver Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate, 1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br401

b:92.5
occ:1.00
 BR1 H:2C1401 0.0 92.5 1.0
C19 H:2C1401 2.0 77.0 1.0
C16 H:2C1401 3.0 75.0 1.0
C15 H:2C1401 3.0 68.3 1.0
CG H:MET18 3.5 47.3 1.0
CB H:MET18 3.8 42.4 1.0
SD H:MET18 4.0 54.3 1.0
BR1 F:2C1401 4.1 0.9 1.0
CA F:GLY28 4.2 47.0 1.0
O F:GLY28 4.2 40.0 1.0
C19 F:2C1401 4.3 93.5 1.0
C7 H:2C1401 4.3 65.8 1.0
C6 H:2C1401 4.3 60.5 1.0
C15 F:2C1401 4.3 81.5 1.0
CA H:MET18 4.3 38.5 1.0
CG H:ARG22 4.5 55.3 1.0
O H:MET18 4.5 38.8 1.0
CG2 F:THR31 4.6 31.2 1.0
CG F:GLN32 4.6 46.9 1.0
C F:GLY28 4.6 44.4 1.0
CE H:MET18 4.7 57.5 1.0
CD H:ARG22 4.7 61.2 1.0
C H:MET18 4.8 40.0 1.0
N9 H:2C1401 4.8 62.1 1.0
CB F:THR31 4.8 30.6 1.0
NE2 F:GLN32 4.9 49.9 1.0
CD F:GLN32 4.9 49.2 1.0

Reference:

D.Cubrilovic, W.Haap, K.Barylyuk, A.Ruf, M.Badertscher, M.Gubler, T.Tetaz, C.Joseph, J.Benz, R.Zenobi. Determination of Protein-Ligand Binding Constants of A Cooperatively Regulated Tetrameric Enzyme Using Electrospray Mass Spectrometry. Acs Chem.Biol. V. 9 218 2014.
ISSN: ISSN 1554-8929
PubMed: 24128068
DOI: 10.1021/CB4007002
Page generated: Sat Dec 12 02:21:31 2020

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