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Fluorine in PDB 1ww3: Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase

Enzymatic activity of Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase

All present enzymatic activity of Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase:
2.4.1.1;

Protein crystallography data

The structure of Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase, PDB code: 1ww3 was solved by E.Anagnostou, M.N.Kosmopoulou, E.D.Chrysina, D.D.Leonidas, T.Hadjiloi, C.Tiraidis, S.E.Zographos, Z.Gyorgydeak, L.Somsak, T.Docsa, P.Gergely, F.N.Kolisis, N.G.Oikonomakos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.07 / 1.80
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.789, 128.789, 116.234, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 21.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase (pdb code 1ww3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase, PDB code: 1ww3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1ww3

Go back to Fluorine Binding Sites List in 1ww3
Fluorine binding site 1 out of 3 in the Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F998

b:26.7
occ:1.00
 F1 A:NTF998 0.0 26.7 1.0
C8 A:NTF998 1.3 23.9 1.0
F2 A:NTF998 2.1 27.8 1.0
F3 A:NTF998 2.1 26.9 1.0
C7 A:NTF998 2.3 23.6 1.0
N1 A:NTF998 2.6 21.2 1.0
O A:HIS377 3.1 20.5 1.0
CG2 A:THR378 3.2 29.0 1.0
CB A:HIS377 3.2 20.3 1.0
CB A:THR378 3.3 26.0 1.0
C A:HIS377 3.3 21.2 1.0
O7 A:NTF998 3.4 24.0 1.0
OD2 A:ASP339 3.7 24.7 1.0
N A:THR378 3.8 22.1 1.0
CA A:HIS377 3.8 19.1 1.0
C1 A:NTF998 4.0 20.8 1.0
CA A:THR378 4.1 23.9 1.0
OD1 A:ASN284 4.2 29.2 1.0
CG A:ASP339 4.3 24.4 1.0
O A:HOH1317 4.3 41.4 1.0
OG1 A:THR378 4.4 29.5 1.0
N A:HIS377 4.4 18.8 1.0
CG A:HIS377 4.5 19.9 1.0
O5 A:NTF998 4.5 18.6 1.0
OD1 A:ASP339 4.6 26.8 1.0
CG A:ASN284 4.7 27.9 1.0
C2 A:NTF998 4.8 21.0 1.0
O A:HOH1314 4.8 30.5 1.0
ND2 A:ASN284 4.8 26.0 1.0

Fluorine binding site 2 out of 3 in 1ww3

Go back to Fluorine Binding Sites List in 1ww3
Fluorine binding site 2 out of 3 in the Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F998

b:27.8
occ:1.00
 F2 A:NTF998 0.0 27.8 1.0
C8 A:NTF998 1.3 23.9 1.0
F1 A:NTF998 2.1 26.7 1.0
F3 A:NTF998 2.1 26.9 1.0
C7 A:NTF998 2.3 23.6 1.0
O7 A:NTF998 2.9 24.0 1.0
O A:HOH1314 3.2 30.5 1.0
OD1 A:ASN284 3.2 29.2 1.0
N1 A:NTF998 3.2 21.2 1.0
CG A:ASN284 3.3 27.9 1.0
CA A:ASN284 3.4 26.5 1.0
O A:HOH1313 3.5 36.3 1.0
ND2 A:ASN284 3.5 26.0 1.0
N A:ASN284 3.7 25.1 1.0
CG2 A:THR378 3.9 29.0 1.0
CB A:ASN284 3.9 25.4 1.0
CB A:THR378 4.1 26.0 1.0
O A:HOH1317 4.3 41.4 1.0
CB A:ALA383 4.3 25.4 1.0
C1 A:NTF998 4.5 20.8 1.0
OG1 A:THR378 4.6 29.5 1.0
C A:ASN284 4.6 26.4 1.0
O A:HIS377 4.7 20.5 1.0
O2 A:NTF998 5.0 19.6 1.0
C A:ASP283 5.0 26.6 1.0

Fluorine binding site 3 out of 3 in 1ww3

Go back to Fluorine Binding Sites List in 1ww3
Fluorine binding site 3 out of 3 in the Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta- D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D- Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F998

b:26.9
occ:1.00
 F3 A:NTF998 0.0 26.9 1.0
C8 A:NTF998 1.3 23.9 1.0
F2 A:NTF998 2.1 27.8 1.0
F1 A:NTF998 2.1 26.7 1.0
C7 A:NTF998 2.3 23.6 1.0
O7 A:NTF998 2.7 24.0 1.0
O A:HOH1314 3.2 30.5 1.0
N1 A:NTF998 3.4 21.2 1.0
CD2 A:LEU136 3.4 30.1 1.0
O A:HOH1317 3.9 41.4 1.0
O A:HOH1313 3.9 36.3 1.0
CE1 A:HIS341 4.1 24.9 1.0
NE2 A:HIS341 4.3 24.6 1.0
CG A:ASP339 4.3 24.4 1.0
OD2 A:ASP339 4.3 24.7 1.0
CB A:HIS377 4.4 20.3 1.0
CG A:LEU136 4.4 23.9 1.0
CB A:LEU136 4.5 20.1 1.0
OD1 A:ASP339 4.5 26.8 1.0
C1 A:NTF998 4.6 20.8 1.0
CD1 A:LEU136 4.7 27.6 1.0
CB A:ASP339 4.8 19.1 1.0
CG2 A:THR378 5.0 29.0 1.0

Reference:

E.Anagnostou, M.N.Kosmopoulou, E.D.Chrysina, D.D.Leonidas, T.Hadjiloi, C.Tiraidis, S.E.Zographos, Z.Gyorgydeak, L.Somsak, T.Docsa, P.Gergely, F.N.Kolisis, N.G.Oikonomakos. Crystallographic Studies on Two Bioisosteric Analogues, N-Acetyl-Beta-D-Glucopyranosylamine and N-Trifluoroacetyl-Beta-D-Glucopyranosylamine, Potent Inhibitors of Muscle Glycogen Phosphorylase Bioorg.Med.Chem. V. 14 181 2006.
ISSN: ISSN 0968-0896
PubMed: 16213146
DOI: 10.1016/J.BMC.2005.08.010
Page generated: Wed Jul 31 13:16:10 2024

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