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Bromine in PDB 2y5l: Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase

Enzymatic activity of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase

All present enzymatic activity of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase:
3.1.3.11;

Protein crystallography data

The structure of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase, PDB code: 2y5l was solved by A.Ruf, P.Hebeisen, W.Haap, B.Kuhn, P.Mohr, H.P.Wessel, U.Zutter, S.Kirchner, J.Benz, C.Joseph, R.Alvarez-Sanchez, M.Gubler, B.Schott, A.Benardeau, E.Tozzo, E.Kitas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 142.86 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.791, 285.084, 83.687, 90.00, 97.30, 90.00
R / Rfree (%) 20.497 / 25.375

Other elements in 2y5l:

The structure of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase (pdb code 2y5l). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase, PDB code: 2y5l:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 2y5l

Go back to Bromine Binding Sites List in 2y5l
Bromine binding site 1 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1000

b:63.1
occ:1.00
 BR6 A:RO81000 0.0 63.1 1.0
C5 A:RO81000 1.9 61.6 1.0
C4 A:RO81000 2.9 52.2 1.0
S1 A:RO81000 3.1 50.8 1.0
CG A:MET18 3.5 43.0 1.0
O C:GLY28 3.6 41.2 1.0
CB A:MET18 3.8 40.2 1.0
CA C:GLY28 3.8 42.3 1.0
S1 C:RO81000 4.0 55.6 1.0
SD A:MET18 4.1 47.0 1.0
N3 A:RO81000 4.1 54.7 1.0
CG2 C:THR31 4.1 34.9 1.0
C C:GLY28 4.1 45.1 1.0
CG C:GLN32 4.2 40.5 1.0
C2 A:RO81000 4.2 59.5 1.0
C5 C:RO81000 4.3 66.2 1.0
CA A:MET18 4.4 40.0 1.0
CB C:THR31 4.4 37.0 1.0
CG A:ARG22 4.6 57.2 1.0
CD C:GLN32 4.6 48.2 1.0
CD A:ARG22 4.6 59.6 1.0
O A:MET18 4.7 41.0 1.0
BR6 C:RO81000 4.7 62.5 1.0
CE A:MET18 4.8 49.9 1.0
C2 C:RO81000 4.8 60.5 1.0
C4 C:RO81000 5.0 57.6 1.0
C A:MET18 5.0 40.8 1.0
OE1 C:GLN32 5.0 47.6 1.0
O11 C:RO81000 5.0 44.0 1.0

Bromine binding site 2 out of 8 in 2y5l

Go back to Bromine Binding Sites List in 2y5l
Bromine binding site 2 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1000

b:63.5
occ:1.00
 BR6 B:RO81000 0.0 63.5 1.0
C5 B:RO81000 1.9 63.0 1.0
C4 B:RO81000 2.9 53.6 1.0
S1 B:RO81000 3.1 49.5 1.0
CG B:MET18 3.6 40.7 1.0
CB B:MET18 3.8 38.3 1.0
CA D:GLY28 3.8 38.8 1.0
CG2 D:THR31 4.0 28.1 1.0
S1 D:RO81000 4.0 47.3 1.0
O D:GLY28 4.0 37.1 1.0
N3 B:RO81000 4.1 57.4 1.0
C5 D:RO81000 4.1 54.7 1.0
SD B:MET18 4.2 49.1 1.0
C2 B:RO81000 4.2 58.5 1.0
CG B:ARG22 4.2 54.0 1.0
C D:GLY28 4.3 36.5 1.0
CD B:ARG22 4.4 56.0 1.0
O B:MET18 4.4 41.8 1.0
CG D:GLN32 4.5 36.1 1.0
CA B:MET18 4.5 41.4 1.0
CB D:THR31 4.5 33.1 1.0
BR6 D:RO81000 4.6 61.3 1.0
C2 D:RO81000 4.7 45.6 1.0
C4 D:RO81000 4.7 58.9 1.0
O11 D:RO81000 4.8 43.9 1.0
C B:MET18 4.8 40.7 1.0
CE B:MET18 4.8 46.4 1.0
O D:THR27 4.8 46.9 1.0
CD D:GLN32 4.9 38.8 1.0
N3 D:RO81000 5.0 57.6 1.0

Bromine binding site 3 out of 8 in 2y5l

Go back to Bromine Binding Sites List in 2y5l
Bromine binding site 3 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1000

b:62.5
occ:1.00
 BR6 C:RO81000 0.0 62.5 1.0
C5 C:RO81000 1.9 66.2 1.0
C4 C:RO81000 2.9 57.6 1.0
S1 C:RO81000 3.2 55.6 1.0
CG C:MET18 3.6 46.8 1.0
O A:GLY28 3.7 49.4 1.0
CA A:GLY28 3.8 50.0 1.0
SD C:MET18 3.9 48.2 1.0
CB C:MET18 3.9 37.3 1.0
CG A:GLN32 4.1 43.4 1.0
CG2 A:THR31 4.1 38.4 1.0
S1 A:RO81000 4.1 50.8 1.0
N3 C:RO81000 4.1 57.8 1.0
C A:GLY28 4.2 52.2 1.0
C2 C:RO81000 4.3 60.5 1.0
C5 A:RO81000 4.3 61.6 1.0
CG C:ARG22 4.4 59.9 1.0
CE C:MET18 4.4 44.5 1.0
CD C:ARG22 4.4 63.0 1.0
CA C:MET18 4.5 43.5 1.0
CB A:THR31 4.5 40.9 1.0
CD A:GLN32 4.6 47.7 1.0
BR6 A:RO81000 4.7 63.1 1.0
C2 A:RO81000 4.7 59.5 1.0
O C:MET18 4.8 51.9 1.0
O11 A:RO81000 4.8 44.9 1.0
NE2 A:GLN32 4.8 52.2 1.0
O A:THR27 4.8 42.4 1.0
C4 A:RO81000 4.9 52.2 1.0
C C:MET18 5.0 45.4 1.0
N A:GLN32 5.0 36.6 1.0

Bromine binding site 4 out of 8 in 2y5l

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Bromine binding site 4 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1000

b:61.3
occ:1.00
 BR6 D:RO81000 0.0 61.3 1.0
C5 D:RO81000 1.9 54.7 1.0
C4 D:RO81000 2.9 58.9 1.0
S1 D:RO81000 3.2 47.3 1.0
CA B:GLY28 3.6 46.1 1.0
S1 B:RO81000 3.6 49.5 1.0
CG D:MET18 3.7 34.5 1.0
O B:GLY28 3.7 44.3 1.0
CB D:MET18 3.9 36.3 1.0
C B:GLY28 4.1 44.1 1.0
SD D:MET18 4.1 45.1 1.0
C5 B:RO81000 4.1 63.0 1.0
N3 D:RO81000 4.1 57.6 1.0
CG2 B:THR31 4.2 38.8 1.0
CB B:THR31 4.3 40.7 1.0
C2 D:RO81000 4.3 45.6 1.0
CG D:ARG22 4.4 54.3 1.0
CD D:ARG22 4.4 58.2 1.0
C2 B:RO81000 4.5 58.5 1.0
BR6 B:RO81000 4.6 63.5 1.0
CA D:MET18 4.6 41.5 1.0
CG B:GLN32 4.6 47.4 1.0
O D:MET18 4.7 44.8 1.0
CE D:MET18 4.7 39.3 1.0
C4 B:RO81000 4.8 53.6 1.0
N B:GLY28 4.9 51.2 1.0
O11 B:RO81000 4.9 45.9 1.0
O B:THR27 4.9 49.7 1.0
N7 B:RO81000 5.0 52.8 1.0

Bromine binding site 5 out of 8 in 2y5l

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Bromine binding site 5 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1000

b:61.4
occ:1.00
 BR6 E:RO81000 0.0 61.4 1.0
C5 E:RO81000 1.9 63.3 1.0
C4 E:RO81000 2.9 53.8 1.0
S1 E:RO81000 3.2 51.3 1.0
CA G:GLY28 3.7 46.9 1.0
CG E:MET18 3.7 42.1 1.0
O G:GLY28 3.7 52.1 1.0
CG2 G:THR31 3.8 37.2 1.0
S1 G:RO81000 3.9 51.8 1.0
SD E:MET18 4.0 47.1 1.0
CB E:MET18 4.1 47.1 1.0
CG G:GLN32 4.1 42.5 1.0
N3 E:RO81000 4.1 61.3 1.0
C G:GLY28 4.1 47.7 1.0
CD E:ARG22 4.2 62.3 1.0
C2 E:RO81000 4.2 57.2 1.0
C5 G:RO81000 4.3 75.7 1.0
CG E:ARG22 4.3 56.7 1.0
CE E:MET18 4.4 51.7 1.0
CB G:THR31 4.4 36.9 1.0
CD G:GLN32 4.5 44.1 1.0
C2 G:RO81000 4.6 68.5 1.0
O E:MET18 4.7 48.9 1.0
CA E:MET18 4.7 46.6 1.0
O11 G:RO81000 4.7 59.4 1.0
BR6 G:RO81000 4.7 68.2 1.0
NE2 G:GLN32 4.9 46.8 1.0
C4 G:RO81000 4.9 68.3 1.0
N G:GLY28 4.9 52.0 1.0
O G:THR27 5.0 56.6 1.0
N G:GLN32 5.0 35.4 1.0

Bromine binding site 6 out of 8 in 2y5l

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Bromine binding site 6 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1000

b:70.1
occ:1.00
 BR6 F:RO81000 0.0 70.1 1.0
C5 F:RO81000 1.9 61.0 1.0
C4 F:RO81000 2.9 58.0 1.0
S1 F:RO81000 3.2 52.1 1.0
CG F:MET18 3.6 56.4 1.0
CA H:GLY28 3.8 49.0 1.0
O H:GLY28 3.8 49.7 1.0
CB F:MET18 3.8 47.8 1.0
SD F:MET18 3.9 52.5 1.0
CG2 H:THR31 3.9 37.8 1.0
S1 H:RO81000 4.0 56.0 1.0
N3 F:RO81000 4.1 54.0 1.0
C H:GLY28 4.2 49.4 1.0
CG H:GLN32 4.3 42.2 1.0
C5 H:RO81000 4.3 63.2 1.0
C2 F:RO81000 4.3 55.7 1.0
CB H:THR31 4.4 45.7 1.0
CE F:MET18 4.5 59.1 1.0
CA F:MET18 4.5 51.0 1.0
CG F:ARG22 4.5 58.1 1.0
O F:MET18 4.7 50.4 1.0
BR6 H:RO81000 4.7 77.1 1.0
CD H:GLN32 4.7 43.4 1.0
C2 H:RO81000 4.8 58.8 1.0
CD F:ARG22 4.8 59.1 1.0
O11 H:RO81000 4.8 50.0 1.0
C4 H:RO81000 4.9 62.5 1.0

Bromine binding site 7 out of 8 in 2y5l

Go back to Bromine Binding Sites List in 2y5l
Bromine binding site 7 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1000

b:68.2
occ:1.00
 BR6 G:RO81000 0.0 68.2 1.0
C5 G:RO81000 1.9 75.7 1.0
C4 G:RO81000 2.9 68.3 1.0
S1 G:RO81000 3.2 51.8 1.0
CG G:MET18 3.5 42.8 1.0
CA E:GLY28 3.7 54.8 1.0
CB G:MET18 3.8 36.0 1.0
S1 E:RO81000 3.9 51.3 1.0
O E:GLY28 3.9 49.8 1.0
SD G:MET18 3.9 50.1 1.0
N3 G:RO81000 4.1 63.6 1.0
CG2 E:THR31 4.1 32.2 1.0
CG E:GLN32 4.2 42.1 1.0
C E:GLY28 4.2 50.1 1.0
C2 G:RO81000 4.3 68.5 1.0
C5 E:RO81000 4.3 63.3 1.0
CG G:ARG22 4.4 55.0 1.0
CE G:MET18 4.4 53.9 1.0
CB E:THR31 4.4 35.9 1.0
CD G:ARG22 4.4 56.7 1.0
CA G:MET18 4.4 46.6 1.0
O G:MET18 4.6 51.7 1.0
C2 E:RO81000 4.6 57.2 1.0
CD E:GLN32 4.7 46.5 1.0
BR6 E:RO81000 4.7 61.4 1.0
O11 E:RO81000 4.9 48.2 1.0
C G:MET18 4.9 43.2 1.0
C4 E:RO81000 5.0 53.8 1.0
O E:THR27 5.0 51.1 1.0
N E:GLY28 5.0 60.6 1.0

Bromine binding site 8 out of 8 in 2y5l

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Bromine binding site 8 out of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1000

b:77.1
occ:1.00
 BR6 H:RO81000 0.0 77.1 1.0
C5 H:RO81000 1.9 63.2 1.0
C4 H:RO81000 2.9 62.5 1.0
S1 H:RO81000 3.2 56.0 1.0
O F:GLY28 3.6 64.0 1.0
CG H:MET18 3.6 48.0 1.0
CA F:GLY28 3.7 58.2 1.0
CG2 F:THR31 3.8 42.7 1.0
SD H:MET18 3.9 64.4 1.0
CB H:MET18 3.9 46.2 1.0
S1 F:RO81000 4.0 52.1 1.0
C F:GLY28 4.0 61.6 1.0
N3 H:RO81000 4.1 58.9 1.0
C2 H:RO81000 4.3 58.8 1.0
CG F:GLN32 4.3 53.0 1.0
C5 F:RO81000 4.3 61.0 1.0
CE H:MET18 4.3 57.2 1.0
CB F:THR31 4.4 46.2 1.0
CA H:MET18 4.6 47.6 1.0
CG H:ARG22 4.6 59.0 1.0
BR6 F:RO81000 4.7 70.1 1.0
O11 F:RO81000 4.8 50.0 1.0
CD H:ARG22 4.8 68.2 1.0
N F:GLN32 4.8 45.8 1.0
O H:MET18 4.8 52.0 1.0
C2 F:RO81000 4.8 55.7 1.0
CD F:GLN32 4.8 57.6 1.0

Reference:

P.Hebeisen, W.Haap, B.Kuhn, P.Mohr, H.P.Wessel, U.Zutter, S.Kirchner, A.Ruf, J.Benz, C.Joseph, R.Alvarez-Sanchez, M.Gubler, B.Schott, A.Benardeau, E.Tozzo, E.Kitas. Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett. V. 21 3237 2011.
ISSN: ISSN 0960-894X
PubMed: 21550236
DOI: 10.1016/J.BMCL.2011.04.044
Page generated: Wed Jul 10 19:02:22 2024

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