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Bromine in PDB 2wbb: Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor

Enzymatic activity of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor

All present enzymatic activity of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor:
3.1.3.11;

Protein crystallography data

The structure of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor, PDB code: 2wbb was solved by A.Ruf, C.Joseph, J.Benz, B.Fol, T.Tetaz, E.Kitas, P.Mohr, B.Kuhn, H.P.Wessel, P.Hebeisen, W.Haap, W.Huber, R.Alvarez Sanchez, A.Paehler, A.Bernadeau, M.Gubler, B.Schott, E.Tozzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.70 / 2.22
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 64.730, 278.563, 82.702, 90.00, 97.87, 90.00
R / Rfree (%) 19.9 / 24.8

Bromine Binding Sites:

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

Bromine binding site 1 out of 8 in 2wbb

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Bromine binding site 1 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1336

b:58.3
occ:1.00
 BR2 A:RO31336 0.0 58.3 1.0
C14 A:RO31336 1.9 55.1 1.0
C15 A:RO31336 2.9 54.1 1.0
S16 A:RO31336 3.1 51.5 1.0
CA C:GLY28 3.5 32.3 1.0
S16 C:RO31336 3.5 51.3 1.0
CG A:MET18 3.5 36.8 1.0
O C:GLY28 3.5 31.2 1.0
C C:GLY28 3.9 31.7 1.0
CD A:ARG22 3.9 46.0 1.0
N17 A:RO31336 4.0 53.1 1.0
CB A:MET18 4.1 35.9 1.0
SD A:MET18 4.1 39.4 1.0
C4 A:RO31336 4.2 50.2 1.0
CG A:ARG22 4.3 43.3 1.0
C14 C:RO31336 4.3 54.5 1.0
CB C:THR31 4.4 29.1 1.0
CG2 C:THR31 4.4 28.2 1.0
BR2 C:RO31336 4.5 58.2 1.0
CA A:MET18 4.7 36.2 1.0
N C:GLY28 4.7 33.7 1.0
OE1 C:GLN32 4.7 38.2 1.0
CE A:MET18 4.8 38.2 1.0
O A:MET18 4.8 35.7 1.0
C4 C:RO31336 4.8 50.6 1.0
O C:THR27 4.9 33.9 1.0
O1 C:RO31336 4.9 40.6 1.0

Bromine binding site 2 out of 8 in 2wbb

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Bromine binding site 2 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1336

b:53.8
occ:1.00
 BR2 B:RO31336 0.0 53.8 1.0
C14 B:RO31336 1.9 50.4 1.0
C15 B:RO31336 2.9 50.2 1.0
S16 B:RO31336 3.1 48.0 1.0
CG B:MET18 3.6 36.5 1.0
O D:GLY28 3.7 29.1 1.0
SD B:MET18 3.7 37.6 1.0
CA D:GLY28 3.8 29.4 1.0
S16 D:RO31336 3.8 46.9 1.0
CB B:MET18 4.0 35.4 1.0
CD B:ARG22 4.1 35.9 0.5
N17 B:RO31336 4.1 49.5 1.0
C14 D:RO31336 4.1 52.2 1.0
CG2 D:THR31 4.1 26.8 1.0
CG D:GLN32 4.2 28.2 1.0
C D:GLY28 4.2 28.9 1.0
C4 B:RO31336 4.2 46.7 1.0
CB D:THR31 4.3 27.1 1.0
BR2 D:RO31336 4.3 56.0 1.0
CG B:ARG22 4.5 35.8 0.5
CE B:MET18 4.6 36.2 1.0
CA B:MET18 4.6 35.6 1.0
C4 D:RO31336 4.7 46.6 1.0
O1 D:RO31336 4.8 39.0 1.0
CD D:GLN32 4.8 29.2 1.0
N D:GLN32 4.9 26.1 1.0
C15 D:RO31336 4.9 51.1 1.0
O B:MET18 5.0 36.1 1.0

Bromine binding site 3 out of 8 in 2wbb

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1336

b:58.2
occ:1.00
 BR2 C:RO31336 0.0 58.2 1.0
C14 C:RO31336 1.9 54.5 1.0
C15 C:RO31336 2.9 54.4 1.0
S16 C:RO31336 3.1 51.3 1.0
CG C:MET18 3.7 36.3 1.0
O A:GLY28 3.7 30.2 1.0
CA A:GLY28 3.8 31.2 1.0
SD C:MET18 3.9 37.8 1.0
N17 C:RO31336 4.0 54.2 1.0
CB C:MET18 4.1 35.9 1.0
C14 A:RO31336 4.1 55.1 1.0
S16 A:RO31336 4.1 51.5 1.0
CB A:THR31 4.2 27.5 1.0
C A:GLY28 4.2 30.7 1.0
C4 C:RO31336 4.2 50.6 1.0
CG2 A:THR31 4.3 27.8 1.0
BR2 A:RO31336 4.5 58.3 1.0
CE C:MET18 4.5 35.8 1.0
OE1 A:GLN32 4.6 32.9 1.0
O1 A:RO31336 4.6 40.8 1.0
C15 A:RO31336 4.6 54.1 1.0
CA C:MET18 4.7 36.0 1.0
C4 A:RO31336 4.7 50.2 1.0
O C:MET18 4.8 35.5 1.0
N A:GLN32 4.9 27.8 1.0
N17 A:RO31336 4.9 53.1 1.0
OG1 A:THR31 4.9 26.5 1.0

Bromine binding site 4 out of 8 in 2wbb

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Bromine binding site 4 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1336

b:56.0
occ:1.00
 BR2 D:RO31336 0.0 56.0 1.0
C14 D:RO31336 1.9 52.2 1.0
C15 D:RO31336 2.9 51.1 1.0
S16 D:RO31336 3.1 46.9 1.0
CA B:GLY28 3.6 28.9 1.0
CG D:MET18 3.6 35.9 1.0
O B:GLY28 3.7 28.4 1.0
S16 B:RO31336 3.7 48.0 1.0
C14 B:RO31336 3.9 50.4 1.0
SD D:MET18 3.9 37.4 1.0
CB D:MET18 4.0 34.5 1.0
N17 D:RO31336 4.1 50.5 1.0
CG2 B:THR31 4.1 24.1 1.0
C B:GLY28 4.1 28.7 1.0
CD D:ARG22 4.1 39.9 1.0
CB B:THR31 4.2 24.4 1.0
C4 D:RO31336 4.2 46.6 1.0
BR2 B:RO31336 4.3 53.8 1.0
CG B:GLN32 4.4 28.7 1.0
C4 B:RO31336 4.4 46.7 1.0
CE D:MET18 4.5 36.5 1.0
C15 B:RO31336 4.5 50.2 1.0
O1 B:RO31336 4.7 41.7 1.0
CG D:ARG22 4.7 38.7 1.0
CA D:MET18 4.7 34.5 1.0
N17 B:RO31336 4.8 49.5 1.0
N B:GLN32 4.9 25.0 1.0
N B:GLY28 4.9 30.4 1.0
O D:MET18 4.9 34.9 1.0

Bromine binding site 5 out of 8 in 2wbb

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Bromine binding site 5 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1336

b:57.9
occ:1.00
 BR2 E:RO31336 0.0 57.9 1.0
C14 E:RO31336 1.9 52.6 1.0
C15 E:RO31336 2.9 52.3 1.0
S16 E:RO31336 3.1 49.2 1.0
CA G:GLY28 3.5 31.8 1.0
O G:GLY28 3.5 31.2 1.0
S16 G:RO31336 3.7 46.5 1.0
C G:GLY28 3.9 31.8 1.0
CB E:MET18 4.0 32.9 1.0
CG E:MET18 4.0 33.0 1.0
O G:HOH2006 4.0 48.5 1.0
SD E:MET18 4.0 34.9 1.0
C14 G:RO31336 4.0 51.4 1.0
N17 E:RO31336 4.1 51.8 1.0
BR2 G:RO31336 4.2 55.7 1.0
C4 E:RO31336 4.2 47.3 1.0
CB G:THR31 4.4 27.6 1.0
CG2 G:THR31 4.5 27.3 1.0
CA E:MET18 4.6 32.7 1.0
C4 G:RO31336 4.7 47.5 1.0
OE1 G:GLN32 4.7 36.2 1.0
O E:MET18 4.7 32.7 1.0
O1 G:RO31336 4.8 43.2 1.0
CE E:MET18 4.8 34.4 1.0
CG G:GLN32 4.8 31.1 1.0
N G:GLY28 4.8 32.4 1.0
O G:THR27 4.8 32.8 1.0
C15 G:RO31336 4.9 50.9 1.0
N G:GLN32 5.0 27.8 1.0

Bromine binding site 6 out of 8 in 2wbb

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Bromine binding site 6 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1336

b:55.4
occ:1.00
 BR2 F:RO31336 0.0 55.4 1.0
C14 F:RO31336 1.9 52.9 1.0
C15 F:RO31336 2.9 52.4 1.0
S16 F:RO31336 3.1 50.2 1.0
CA H:GLY28 3.6 30.6 1.0
SD F:MET18 3.6 38.9 1.0
CG F:MET18 3.6 36.3 1.0
S16 H:RO31336 3.6 50.7 1.0
O H:GLY28 3.7 30.2 1.0
C14 H:RO31336 4.0 53.6 1.0
C H:GLY28 4.1 30.2 1.0
N17 F:RO31336 4.1 51.4 1.0
CB F:MET18 4.1 35.7 1.0
CG2 H:THR31 4.1 27.6 1.0
CB H:THR31 4.2 28.2 1.0
C4 F:RO31336 4.2 48.7 1.0
BR2 H:RO31336 4.3 56.8 1.0
CD F:ARG22 4.4 37.9 0.5
CG F:ARG22 4.5 37.8 0.5
C4 H:RO31336 4.6 49.3 1.0
O1 H:RO31336 4.6 41.9 1.0
CA F:MET18 4.7 35.8 1.0
O F:MET18 4.8 35.6 1.0
N H:GLY28 4.8 32.2 1.0
C15 H:RO31336 4.9 53.1 1.0
O H:THR27 4.9 33.3 1.0
OG1 H:THR31 4.9 28.8 1.0
N H:GLN32 5.0 27.7 1.0
CG H:GLN32 5.0 29.4 1.0

Bromine binding site 7 out of 8 in 2wbb

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Bromine binding site 7 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1336

b:55.7
occ:1.00
 BR2 G:RO31336 0.0 55.7 1.0
C14 G:RO31336 1.9 51.4 1.0
C15 G:RO31336 2.9 50.9 1.0
S16 G:RO31336 3.1 46.5 1.0
S16 E:RO31336 3.5 49.2 1.0
CA E:GLY28 3.5 29.4 1.0
O E:GLY28 3.6 28.3 1.0
CG G:MET18 3.8 32.8 1.0
C14 E:RO31336 4.0 52.6 1.0
C E:GLY28 4.0 28.7 1.0
N17 G:RO31336 4.0 51.0 1.0
SD G:MET18 4.0 34.2 1.0
CG2 E:THR31 4.1 24.4 1.0
CB E:THR31 4.1 25.0 1.0
BR2 E:RO31336 4.2 57.9 1.0
C4 G:RO31336 4.2 47.5 1.0
CB G:MET18 4.2 31.8 1.0
O1 E:RO31336 4.6 38.7 1.0
CG E:GLN32 4.6 28.2 1.0
C4 E:RO31336 4.6 47.3 1.0
CE G:MET18 4.6 33.2 1.0
OG1 E:THR31 4.8 24.4 1.0
CA G:MET18 4.8 32.2 1.0
N E:GLY28 4.8 30.5 1.0
C15 E:RO31336 4.9 52.3 1.0
NE2 E:GLN32 5.0 32.4 1.0
N E:GLN32 5.0 24.9 1.0

Bromine binding site 8 out of 8 in 2wbb

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Bromine binding site 8 out of 8 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate-1- Phosphohydrolase) (E.C.3.1.3.11) Complexed with An Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1336

b:56.8
occ:1.00
 BR2 H:RO31336 0.0 56.8 1.0
C14 H:RO31336 1.9 53.6 1.0
C15 H:RO31336 2.9 53.1 1.0
S16 H:RO31336 3.1 50.7 1.0
O F:GLY28 3.5 30.8 1.0
CA F:GLY28 3.5 31.0 1.0
CG H:MET18 3.6 36.6 1.0
S16 F:RO31336 3.7 50.2 1.0
SD H:MET18 3.8 37.9 1.0
C F:GLY28 3.9 30.6 1.0
CB H:MET18 3.9 35.9 1.0
C14 F:RO31336 4.0 52.9 1.0
N17 H:RO31336 4.0 52.7 1.0
CG2 F:THR31 4.2 25.3 1.0
C4 H:RO31336 4.2 49.3 1.0
BR2 F:RO31336 4.3 55.4 1.0
CB F:THR31 4.3 25.7 1.0
CG H:ARG22 4.4 39.8 1.0
CD H:ARG22 4.4 39.5 1.0
CG F:GLN32 4.5 27.7 1.0
CE H:MET18 4.5 36.6 1.0
C4 F:RO31336 4.6 48.7 1.0
CA H:MET18 4.7 35.9 1.0
O1 F:RO31336 4.7 39.8 1.0
O H:MET18 4.7 35.5 1.0
C15 F:RO31336 4.8 52.4 1.0
N F:GLY28 4.8 32.2 1.0
N F:GLN32 4.9 25.5 1.0
O F:THR27 5.0 32.7 1.0
CD F:GLN32 5.0 33.0 1.0

Reference:

E.Kitas, P.Mohr, B.Kuhn, H.P.Wessel, P.Hebeisen, W.Haap, A.Ruf, J.Benz, C.Joseph, W.Huber, R.Alvarez Sanchez, A.Paehler, A.Bernadeau, M.Gubler, B.Schott, E.Tozzo. Sulfonylureido Thiazoles As Fructose-1,6- Bisphosphatase Inhibitors For the Treatment of Type-2 Diabetes. Bioorg.Med.Chem.Lett. V. 20 594 2010.
ISSN: ISSN 0960-894X
PubMed: 19969452
DOI: 10.1016/J.BMCL.2009.11.093
Page generated: Sat Dec 12 02:09:14 2020

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