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Bromine in PDB 2wbd: 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: 2wbd 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) 20.00 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.842, 285.402, 83.552, 90.00, 97.57, 90.00
R / Rfree (%) 21.987 / 27.684

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 2wbd). 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: 2wbd:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 2wbd

Go back to Bromine Binding Sites List in 2wbd
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:Br1337

b:44.7
occ:1.00
 BR2 A:RO51337 0.0 44.7 1.0
C14 A:RO51337 1.9 42.7 1.0
C15 A:RO51337 3.0 41.3 1.0
S16 A:RO51337 3.2 39.7 1.0
CG A:MET18 3.6 31.2 1.0
S16 C:RO51337 3.8 36.7 1.0
O C:GLY28 3.8 26.8 1.0
CA C:GLY28 3.8 28.1 1.0
CB A:MET18 3.9 31.2 1.0
CG2 C:THR31 4.0 22.1 1.0
N17 A:RO51337 4.1 40.3 1.0
SD A:MET18 4.2 33.8 1.0
C14 C:RO51337 4.2 39.8 1.0
C C:GLY28 4.2 27.2 1.0
CB C:THR31 4.3 22.7 1.0
C4 A:RO51337 4.4 39.4 1.0
CG A:ARG22 4.5 34.7 1.0
CG C:GLN32 4.5 21.9 1.0
CA A:MET18 4.6 31.3 1.0
BR2 C:RO51337 4.6 43.2 1.0
C4 C:RO51337 4.7 37.6 1.0
CD A:ARG22 4.7 35.6 1.0
O A:MET18 4.7 31.6 1.0
CD C:GLN32 4.7 24.8 1.0
CE A:MET18 4.8 32.9 1.0
C15 C:RO51337 4.8 38.2 1.0
O1 C:RO51337 4.9 33.4 1.0
O C:THR27 5.0 30.6 1.0
OE1 C:GLN32 5.0 24.8 1.0

Bromine binding site 2 out of 8 in 2wbd

Go back to Bromine Binding Sites List in 2wbd
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:Br1337

b:51.4
occ:1.00
 BR2 B:RO51337 0.0 51.4 1.0
C14 B:RO51337 1.9 45.7 1.0
C15 B:RO51337 2.9 44.0 1.0
S16 B:RO51337 3.3 43.7 1.0
CG B:MET18 3.6 30.2 1.0
CA D:GLY28 3.7 26.4 1.0
O D:GLY28 3.8 25.2 1.0
CB B:MET18 4.0 29.6 1.0
CG2 D:THR31 4.0 18.5 1.0
SD B:MET18 4.0 33.3 1.0
N17 B:RO51337 4.1 43.2 1.0
C D:GLY28 4.1 25.2 1.0
C14 D:RO51337 4.2 40.8 1.0
S16 D:RO51337 4.3 38.1 1.0
CG B:ARG22 4.3 38.7 1.0
CB D:THR31 4.4 19.3 1.0
CD B:ARG22 4.4 41.5 1.0
CG D:GLN32 4.4 22.2 1.0
C4 B:RO51337 4.5 42.7 1.0
O B:MET18 4.6 30.1 1.0
C15 D:RO51337 4.6 40.6 1.0
CA B:MET18 4.6 29.5 1.0
CE B:MET18 4.7 29.8 1.0
BR2 D:RO51337 4.8 44.8 1.0
O1 D:RO51337 4.8 34.8 1.0
C4 D:RO51337 4.8 38.2 1.0
N17 D:RO51337 4.8 40.1 1.0
CD D:GLN32 4.8 24.8 1.0
C B:MET18 4.9 30.0 1.0
O D:THR27 4.9 28.8 1.0
N D:GLY28 5.0 27.9 1.0

Bromine binding site 3 out of 8 in 2wbd

Go back to Bromine Binding Sites List in 2wbd
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:Br1337

b:43.2
occ:1.00
 BR2 C:RO51337 0.0 43.2 1.0
C14 C:RO51337 1.9 39.8 1.0
C15 C:RO51337 3.0 38.2 1.0
S16 C:RO51337 3.2 36.7 1.0
CG C:MET18 3.5 30.3 1.0
CB C:MET18 3.8 29.9 1.0
SD C:MET18 3.9 34.8 1.0
CA A:GLY28 3.9 32.6 1.0
O A:GLY28 4.0 32.7 1.0
N17 C:RO51337 4.1 36.8 1.0
CG2 A:THR31 4.2 24.9 1.0
S16 A:RO51337 4.2 39.7 1.0
C14 A:RO51337 4.3 42.7 1.0
C A:GLY28 4.4 32.4 1.0
CA C:MET18 4.4 29.9 1.0
CG A:GLN32 4.4 25.6 1.0
CB A:THR31 4.4 25.9 1.0
C4 C:RO51337 4.4 37.6 1.0
CD C:ARG22 4.5 41.2 1.0
CE C:MET18 4.5 32.8 1.0
O C:MET18 4.5 30.9 1.0
BR2 A:RO51337 4.6 44.7 1.0
CG C:ARG22 4.6 38.6 1.0
C15 A:RO51337 4.8 41.3 1.0
O1 A:RO51337 4.8 32.1 1.0
C C:MET18 4.8 30.9 1.0
O A:THR27 4.9 32.4 1.0
CD A:GLN32 4.9 28.5 1.0
C4 A:RO51337 4.9 39.4 1.0
N A:GLN32 5.0 23.9 1.0

Bromine binding site 4 out of 8 in 2wbd

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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:Br1337

b:44.8
occ:1.00
 BR2 D:RO51337 0.0 44.8 1.0
C14 D:RO51337 1.9 40.8 1.0
C15 D:RO51337 3.0 40.6 1.0
S16 D:RO51337 3.3 38.1 1.0
CA B:GLY28 3.7 29.9 1.0
CG D:MET18 3.7 31.0 1.0
O B:GLY28 3.7 29.0 1.0
S16 B:RO51337 3.9 43.7 1.0
CB D:MET18 4.0 30.3 1.0
SD D:MET18 4.1 33.0 1.0
N17 D:RO51337 4.1 40.1 1.0
CG2 B:THR31 4.1 24.7 1.0
C B:GLY28 4.1 28.8 1.0
C14 B:RO51337 4.2 45.7 1.0
CG B:GLN32 4.3 26.6 1.0
CE D:MET18 4.3 32.0 1.0
CB B:THR31 4.4 24.3 1.0
C4 D:RO51337 4.5 38.2 1.0
CA D:MET18 4.6 30.6 1.0
CD D:ARG22 4.6 41.9 1.0
CG D:ARG22 4.6 38.4 1.0
C4 B:RO51337 4.6 42.7 1.0
O D:MET18 4.7 31.5 1.0
BR2 B:RO51337 4.8 51.4 1.0
CD B:GLN32 4.8 29.5 1.0
C15 B:RO51337 4.8 44.0 1.0
N B:GLN32 4.8 24.3 1.0
N B:GLY28 4.9 31.1 1.0

Bromine binding site 5 out of 8 in 2wbd

Go back to Bromine Binding Sites List in 2wbd
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:Br1337

b:42.1
occ:1.00
 BR2 E:RO51337 0.0 42.1 1.0
C14 E:RO51337 1.9 40.8 1.0
C15 E:RO51337 3.0 38.3 1.0
S16 E:RO51337 3.2 37.9 1.0
CG E:MET18 3.7 33.1 1.0
O G:GLY28 3.7 28.7 1.0
CA G:GLY28 3.8 29.2 1.0
CG2 G:THR31 3.8 21.8 1.0
S16 G:RO51337 3.9 44.1 1.0
SD E:MET18 3.9 33.4 1.0
CB E:MET18 4.1 33.3 1.0
N17 E:RO51337 4.1 38.8 1.0
C G:GLY28 4.2 28.6 1.0
C14 G:RO51337 4.3 45.8 1.0
CB G:THR31 4.3 21.9 1.0
CD E:ARG22 4.3 43.7 1.0
CG E:ARG22 4.4 40.7 1.0
C4 E:RO51337 4.4 38.0 1.0
O E:MET18 4.5 34.1 1.0
CA E:MET18 4.5 33.4 1.0
CG G:GLN32 4.6 22.7 1.0
CD G:GLN32 4.7 26.2 1.0
BR2 G:RO51337 4.7 46.2 1.0
C4 G:RO51337 4.8 42.6 1.0
OE1 G:GLN32 4.8 28.6 1.0
C E:MET18 4.9 34.2 1.0
N G:GLN32 4.9 21.2 1.0
C15 G:RO51337 4.9 43.5 1.0
CE E:MET18 4.9 33.4 1.0
O1 G:RO51337 5.0 37.3 1.0

Bromine binding site 6 out of 8 in 2wbd

Go back to Bromine Binding Sites List in 2wbd
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:Br1337

b:51.4
occ:1.00
 BR2 F:RO51337 0.0 51.4 1.0
C14 F:RO51337 1.9 45.6 1.0
C15 F:RO51337 3.0 44.9 1.0
S16 F:RO51337 3.3 44.2 1.0
CG F:MET18 3.7 35.7 1.0
O H:GLY28 3.7 31.9 1.0
CA H:GLY28 3.7 32.6 1.0
CG2 H:THR31 3.8 26.2 1.0
S16 H:RO51337 3.8 43.2 1.0
CB F:MET18 3.9 36.0 1.0
SD F:MET18 4.1 36.4 1.0
C H:GLY28 4.1 31.7 1.0
N17 F:RO51337 4.2 42.2 1.0
CB H:THR31 4.2 26.9 1.0
C14 H:RO51337 4.4 46.5 1.0
CG H:GLN32 4.4 29.1 1.0
CG F:ARG22 4.4 42.6 1.0
C4 F:RO51337 4.5 41.8 1.0
CD F:ARG22 4.5 42.3 1.0
CE F:MET18 4.6 36.0 1.0
C4 H:RO51337 4.6 43.1 1.0
CA F:MET18 4.7 36.3 1.0
CD H:GLN32 4.8 30.6 1.0
O F:MET18 4.8 37.6 1.0
N H:GLN32 4.8 26.3 1.0
O1 H:RO51337 5.0 36.2 1.0
C15 H:RO51337 5.0 45.5 1.0

Bromine binding site 7 out of 8 in 2wbd

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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:Br1337

b:46.2
occ:1.00
 BR2 G:RO51337 0.0 46.2 1.0
C14 G:RO51337 1.9 45.8 1.0
C15 G:RO51337 3.0 43.5 1.0
S16 G:RO51337 3.3 44.1 1.0
CG G:MET18 3.4 32.9 1.0
CB G:MET18 3.7 32.8 1.0
CA E:GLY28 3.8 33.2 1.0
O E:GLY28 3.9 33.1 1.0
SD G:MET18 3.9 35.6 1.0
S16 E:RO51337 4.0 37.9 1.0
CG2 E:THR31 4.1 24.7 1.0
N17 G:RO51337 4.1 42.3 1.0
C14 E:RO51337 4.3 40.8 1.0
C E:GLY28 4.3 32.7 1.0
CA G:MET18 4.3 32.9 1.0
CG G:ARG22 4.4 39.5 1.0
CG E:GLN32 4.4 25.9 1.0
O G:MET18 4.4 33.7 1.0
CB E:THR31 4.5 25.3 1.0
C4 G:RO51337 4.5 42.6 1.0
CD G:ARG22 4.6 41.3 1.0
CE G:MET18 4.7 35.6 1.0
CD E:GLN32 4.7 27.6 1.0
BR2 E:RO51337 4.7 42.1 1.0
C4 E:RO51337 4.7 38.0 1.0
C G:MET18 4.8 33.6 1.0
O1 E:RO51337 4.8 38.2 1.0
C15 E:RO51337 4.8 38.3 1.0
OE1 E:GLN32 5.0 26.8 1.0

Bromine binding site 8 out of 8 in 2wbd

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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:Br1337

b:52.5
occ:1.00
 BR2 H:RO51337 0.0 52.5 1.0
C14 H:RO51337 1.9 46.5 1.0
C15 H:RO51337 3.0 45.5 1.0
S16 H:RO51337 3.3 43.2 1.0
O F:GLY28 3.4 36.9 1.0
CG H:MET18 3.7 35.9 1.0
CA F:GLY28 3.8 37.2 1.0
CG2 F:THR31 3.9 27.9 1.0
SD H:MET18 3.9 39.1 1.0
CB H:MET18 3.9 34.9 1.0
C F:GLY28 4.0 36.8 1.0
CG F:GLN32 4.1 31.4 1.0
N17 H:RO51337 4.1 44.5 1.0
S16 F:RO51337 4.3 44.2 1.0
CB F:THR31 4.3 29.2 1.0
C4 H:RO51337 4.5 43.1 1.0
CD F:GLN32 4.5 32.8 1.0
C14 F:RO51337 4.6 45.6 1.0
CD H:ARG22 4.6 43.5 1.0
N F:GLN32 4.7 29.1 1.0
CA H:MET18 4.7 35.0 1.0
CG H:ARG22 4.7 42.0 1.0
CE H:MET18 4.7 39.1 1.0
O1 F:RO51337 4.7 33.9 1.0
O H:MET18 4.8 35.5 1.0
O F:THR27 4.9 38.3 1.0
OE1 F:GLN32 4.9 32.9 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: Wed Jul 10 18:49:02 2024

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