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Chlorine in PDB 2jjk: Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding 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 A Dual Binding 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 A Dual Binding 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 A Dual Binding Amp Site Inhibitor, PDB code: 2jjk was solved by A.Ruf, C.Joseph, J.Benz, B.Fol, T.Tetaz, P.Hebeisen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.88 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.176, 83.012, 277.234, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 26.6

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 2jjk

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Chlorine binding site 1 out of 4 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1336

b:35.4
occ:1.00
 CL25 A:R151336 0.0 35.4 1.0
C23 A:R151336 1.7 30.0 1.0
C15 A:R151336 2.7 32.1 1.0
C41 A:R151336 2.7 31.1 1.0
O C:VAL17 3.6 29.5 1.0
SD C:MET177 3.6 24.0 1.0
CE C:MET177 3.6 22.7 1.0
CG1 C:VAL17 3.8 28.8 1.0
CD1 C:LEU34 3.9 17.1 1.0
C9 A:R151336 4.0 31.7 1.0
C31 A:R151336 4.0 29.4 1.0
CA C:VAL17 4.0 28.1 1.0
CB C:GLU20 4.1 37.8 1.0
CD2 C:LEU30 4.1 21.8 1.0
C C:VAL17 4.2 29.1 1.0
CB C:VAL17 4.3 28.3 1.0
N C:GLY21 4.3 38.9 1.0
CG2 C:VAL17 4.5 28.6 1.0
C27 A:R151336 4.5 31.4 1.0
CG C:LEU30 4.6 20.2 1.0
OG1 C:THR31 4.6 21.7 1.0
CA C:GLY21 4.8 39.7 1.0
C C:GLU20 4.8 38.5 1.0

Chlorine binding site 2 out of 4 in 2jjk

Go back to Chlorine Binding Sites List in 2jjk
Chlorine binding site 2 out of 4 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1336

b:31.4
occ:1.00
 CL26 A:R151336 0.0 31.4 1.0
C24 A:R151336 1.7 30.6 1.0
C17 A:R151336 2.7 31.3 1.0
C43 A:R151336 2.7 31.0 1.0
CG1 A:VAL17 3.4 29.0 1.0
O A:VAL17 3.6 30.1 1.0
SD A:MET177 3.6 29.3 1.0
CD1 A:LEU34 3.8 21.5 1.0
CA A:VAL17 3.9 28.9 1.0
CE A:MET177 4.0 26.2 1.0
CB A:VAL17 4.0 28.7 1.0
C10 A:R151336 4.0 31.5 1.0
C33 A:R151336 4.0 31.0 1.0
CG2 A:VAL17 4.1 27.1 1.0
C A:VAL17 4.1 30.1 1.0
CB A:GLU20 4.2 38.4 1.0
CD2 A:LEU30 4.3 21.6 1.0
CG A:LEU30 4.4 24.6 1.0
C29 A:R151336 4.5 30.7 1.0
OG1 A:THR31 4.6 21.2 1.0
N A:GLY21 4.7 38.9 1.0
CG A:GLU20 5.0 39.7 1.0

Chlorine binding site 3 out of 4 in 2jjk

Go back to Chlorine Binding Sites List in 2jjk
Chlorine binding site 3 out of 4 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1336

b:34.1
occ:1.00
 CL25 D:R151336 0.0 34.1 1.0
C23 D:R151336 1.7 29.8 1.0
C15 D:R151336 2.6 30.8 1.0
C41 D:R151336 2.7 29.7 1.0
CG1 B:VAL17 3.5 25.7 1.0
O B:VAL17 3.6 26.3 1.0
SD B:MET177 3.8 27.9 1.0
CE B:MET177 3.8 25.6 1.0
CD1 B:LEU34 3.9 16.8 1.0
C9 D:R151336 3.9 29.8 1.0
C31 D:R151336 4.0 29.2 1.0
CB B:VAL17 4.1 24.8 1.0
CA B:VAL17 4.1 25.4 1.0
CG2 B:VAL17 4.1 23.7 1.0
C B:VAL17 4.1 26.7 1.0
CD2 B:LEU30 4.2 20.4 1.0
CB B:GLU20 4.3 35.2 1.0
OG1 B:THR31 4.3 17.7 1.0
CG B:LEU30 4.4 21.3 1.0
N B:GLY21 4.4 36.1 1.0
C27 D:R151336 4.4 28.9 1.0
CA B:GLY21 4.9 37.0 1.0
CB B:LEU30 5.0 20.1 1.0

Chlorine binding site 4 out of 4 in 2jjk

Go back to Chlorine Binding Sites List in 2jjk
Chlorine binding site 4 out of 4 in the Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fructose-1,6-Bisphosphatase(D-Fructose-1,6-Bisphosphate -1-Phosphohydrolase) (E.C.3.1.3.11) Complexed with A Dual Binding Amp Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1336

b:32.4
occ:1.00
 CL26 D:R151336 0.0 32.4 1.0
C24 D:R151336 1.7 30.7 1.0
C17 D:R151336 2.6 31.5 1.0
C43 D:R151336 2.7 31.7 1.0
CG1 D:VAL17 3.4 28.7 1.0
O D:VAL17 3.5 28.8 1.0
SD D:MET177 3.7 25.3 1.0
CE D:MET177 3.8 23.0 1.0
CA D:VAL17 3.9 27.6 1.0
CB D:GLU20 3.9 36.1 1.0
C10 D:R151336 3.9 31.9 1.0
CB D:VAL17 4.0 27.1 1.0
C33 D:R151336 4.0 30.6 1.0
C D:VAL17 4.1 28.7 1.0
CD1 D:LEU34 4.1 12.1 1.0
CG2 D:VAL17 4.1 27.7 1.0
CD2 D:LEU30 4.3 18.4 1.0
C29 D:R151336 4.5 31.5 1.0
N D:GLY21 4.5 37.8 1.0
OG1 D:THR31 4.5 19.0 1.0
CG D:LEU30 4.6 19.8 1.0
O D:HOH2011 4.7 71.7 1.0
CG D:GLU20 4.7 37.2 1.0
C D:GLU20 4.8 36.5 1.0
CA D:GLU20 4.9 36.3 1.0

Reference:

P.Hebeisen, B.Kuhn, P.Kohler, M.Gubler, W.Huber, E.Kitas, B.Schott, J.Benz, C.Joseph, A.Ruf. Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring Amp Sites. Bioorg.Med.Chem.Lett. V. 18 4708 2008.
ISSN: ISSN 0960-894X
PubMed: 18650089
DOI: 10.1016/J.BMCL.2008.06.103
Page generated: Sat Jul 20 08:55:45 2024

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