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Fluorine in PDB 3ceh: Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688

Enzymatic activity of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688

All present enzymatic activity of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688:
2.4.1.1;

Protein crystallography data

The structure of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688, PDB code: 3ceh was solved by K.U.Wendt, M.K.Dreyer, O.Anderka, T.Klabunde, P.Loenze, E.Defossa, D.Schmoll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.60 / 2.80
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 124.115, 124.115, 122.491, 90.00, 90.00, 120.00
R / Rfree (%) 16.5 / 24.7

Other elements in 3ceh:

The structure of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 (pdb code 3ceh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688, PDB code: 3ceh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 3ceh

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Fluorine binding site 1 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F833

b:28.0
occ:1.00
 F11 A:AVE833 0.0 28.0 1.0
C1 A:AVE833 1.4 26.9 1.0
C2 A:AVE833 2.4 25.9 1.0
C6 A:AVE833 2.4 26.0 1.0
F34 A:AVE833 2.6 26.1 1.0
CB A:LYS191 3.2 21.5 1.0
CH2 A:TRP67 3.3 26.1 1.0
C5 A:AVE833 3.6 25.7 1.0
C3 A:AVE833 3.6 24.7 1.0
CB A:ASP227 3.7 23.3 1.0
CG A:LYS191 3.7 20.2 1.0
CZ3 A:TRP67 3.7 26.0 1.0
CD A:ARG193 3.7 26.2 1.0
CZ2 A:TRP67 3.9 25.3 1.0
OD1 A:ASP227 4.1 22.0 1.0
C4 A:AVE833 4.1 26.4 1.0
CB B:VAL40 4.2 23.3 1.0
NH1 A:ARG193 4.2 28.1 1.0
CG2 B:VAL40 4.3 22.3 1.0
CG1 B:VAL40 4.3 23.6 1.0
O A:LYS191 4.3 22.6 1.0
CG A:ASP227 4.4 22.4 1.0
NE A:ARG193 4.4 27.7 1.0
CE3 A:TRP67 4.5 26.8 1.0
CA A:LYS191 4.5 21.9 1.0
CE2 A:TRP67 4.6 26.2 1.0
CZ A:ARG193 4.7 27.3 1.0
O A:ASP227 4.7 23.3 1.0
C A:LYS191 4.8 22.4 1.0
CA A:ASP227 4.8 23.6 1.0
CD2 A:TRP67 4.9 27.2 1.0
CD A:LYS191 4.9 18.9 1.0
CL10 A:AVE833 5.0 25.8 1.0
N A:LYS191 5.0 22.8 1.0
CG A:ARG193 5.0 24.7 1.0

Fluorine binding site 2 out of 10 in 3ceh

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Fluorine binding site 2 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F833

b:26.1
occ:1.00
 F34 A:AVE833 0.0 26.1 1.0
C2 A:AVE833 1.3 25.9 1.0
C1 A:AVE833 2.3 26.9 1.0
C3 A:AVE833 2.4 24.7 1.0
F11 A:AVE833 2.6 28.0 1.0
NE A:ARG193 3.1 27.7 1.0
CD A:ARG193 3.2 26.2 1.0
CZ A:ARG193 3.4 27.3 1.0
O B:LEU39 3.6 23.4 1.0
C6 A:AVE833 3.6 26.0 1.0
C4 A:AVE833 3.6 26.4 1.0
NH1 A:ARG193 3.7 28.1 1.0
CG A:LYS191 4.0 20.2 1.0
CB B:VAL40 4.0 23.3 1.0
NH2 A:ARG193 4.1 24.4 1.0
C5 A:AVE833 4.1 25.7 1.0
CE B:LYS41 4.2 15.0 1.0
CE A:LYS191 4.3 18.5 1.0
CB A:LYS191 4.4 21.5 1.0
O B:VAL40 4.4 24.6 1.0
CG2 B:VAL40 4.5 22.3 1.0
C B:LEU39 4.6 23.6 1.0
CD A:LYS191 4.6 18.9 1.0
CG1 B:VAL40 4.6 23.6 1.0
CG A:ARG193 4.7 24.7 1.0
O A:SER192 4.7 22.7 1.0
CD B:LYS41 4.8 17.9 1.0
C B:VAL40 4.8 24.3 1.0
CA B:VAL40 4.9 23.7 1.0
C9 A:AVE833 4.9 26.1 1.0
CG B:LYS41 5.0 23.5 1.0

Fluorine binding site 3 out of 10 in 3ceh

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Fluorine binding site 3 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F833

b:31.5
occ:1.00
 F32 A:AVE833 0.0 31.5 1.0
C30 A:AVE833 1.3 29.9 1.0
F31 A:AVE833 2.1 31.6 1.0
F33 A:AVE833 2.2 26.6 1.0
O29 A:AVE833 2.2 31.7 1.0
C20 A:AVE833 2.9 31.5 1.0
C19 A:AVE833 3.1 33.2 1.0
CB A:TYR75 3.2 34.4 1.0
O A:GLN71 3.5 29.1 1.0
CG A:TYR75 3.6 35.7 1.0
O A:HOH1032 3.9 25.3 1.0
CD2 A:TYR75 4.1 37.8 1.0
CA A:GLN72 4.1 29.1 1.0
C15 A:AVE833 4.1 29.5 1.0
C A:GLN71 4.1 28.9 1.0
CD1 A:TYR75 4.2 36.8 1.0
N A:GLN72 4.3 28.7 1.0
C18 A:AVE833 4.4 33.3 1.0
CA A:TYR75 4.5 33.9 1.0
N14 A:AVE833 4.5 29.5 1.0
O26 A:AVE833 4.7 39.9 1.0
O A:GLN72 4.8 27.9 1.0
C A:GLN72 4.8 28.6 1.0
N A:TYR75 4.8 32.9 1.0

Fluorine binding site 4 out of 10 in 3ceh

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Fluorine binding site 4 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F833

b:26.6
occ:1.00
 F33 A:AVE833 0.0 26.6 1.0
C30 A:AVE833 1.3 29.9 1.0
F31 A:AVE833 2.1 31.6 1.0
F32 A:AVE833 2.2 31.5 1.0
O29 A:AVE833 2.2 31.7 1.0
C20 A:AVE833 3.5 31.5 1.0
O A:HOH1011 3.6 9.5 1.0
O28 A:AVE833 3.6 21.4 1.0
O1 A:PO43 3.7 28.8 1.0
O A:HOH1032 3.8 25.3 1.0
O4 A:PO43 3.9 29.4 1.0
N14 A:AVE833 4.1 29.5 1.0
O3 A:PO43 4.1 32.0 1.0
P A:PO43 4.2 28.9 1.0
O A:GLN71 4.2 29.1 1.0
O A:HOH1014 4.3 26.9 1.0
C15 A:AVE833 4.3 29.5 1.0
C19 A:AVE833 4.3 33.2 1.0
CB A:GLN71 4.3 28.2 1.0
C A:GLN71 4.6 28.9 1.0
C9 A:AVE833 4.7 26.1 1.0

Fluorine binding site 5 out of 10 in 3ceh

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Fluorine binding site 5 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F833

b:31.6
occ:1.00
 F31 A:AVE833 0.0 31.6 1.0
C30 A:AVE833 1.3 29.9 1.0
F32 A:AVE833 2.1 31.5 1.0
F33 A:AVE833 2.1 26.6 1.0
O29 A:AVE833 2.2 31.7 1.0
C20 A:AVE833 2.7 31.5 1.0
C A:GLN71 3.0 28.9 1.0
O A:GLN71 3.1 29.1 1.0
N A:GLN72 3.1 28.7 1.0
N14 A:AVE833 3.1 29.5 1.0
C15 A:AVE833 3.2 29.5 1.0
CB A:GLN71 3.3 28.2 1.0
O28 A:AVE833 3.4 21.4 1.0
CA A:GLN72 3.5 29.1 1.0
C19 A:AVE833 3.6 33.2 1.0
CA A:GLN71 3.7 28.5 1.0
O A:ILE68 4.2 31.7 1.0
O A:HOH1032 4.3 25.3 1.0
C16 A:AVE833 4.3 30.7 1.0
C13 A:AVE833 4.4 26.7 1.0
O A:HOH1011 4.4 9.5 1.0
C9 A:AVE833 4.5 26.1 1.0
CB A:GLN72 4.6 30.3 1.0
C18 A:AVE833 4.6 33.3 1.0
C A:GLN72 4.7 28.6 1.0
CG A:GLN72 4.7 31.9 1.0
CG A:GLN71 4.7 27.7 1.0
CB A:TYR75 4.7 34.4 1.0
N A:GLN71 4.8 28.9 1.0
N12 A:AVE833 4.9 25.4 1.0
C17 A:AVE833 4.9 31.8 1.0

Fluorine binding site 6 out of 10 in 3ceh

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Fluorine binding site 6 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F833

b:29.2
occ:1.00
 F11 B:AVE833 0.0 29.2 1.0
C1 B:AVE833 1.3 29.1 1.0
C2 B:AVE833 2.3 30.3 1.0
C6 B:AVE833 2.4 28.0 1.0
F34 B:AVE833 2.7 29.9 1.0
CB B:LYS191 3.4 22.4 1.0
CG B:LYS191 3.5 22.1 1.0
CB B:ASP227 3.5 22.5 1.0
C3 B:AVE833 3.6 31.1 1.0
C5 B:AVE833 3.7 30.5 1.0
CH2 B:TRP67 3.7 22.5 1.0
OD1 B:ASP227 3.8 23.4 1.0
CD B:ARG193 3.8 19.9 1.0
CZ3 B:TRP67 3.9 21.9 1.0
O B:LYS191 4.1 21.7 1.0
CG B:ASP227 4.1 22.1 1.0
C4 B:AVE833 4.1 30.9 1.0
CZ2 B:TRP67 4.2 22.1 1.0
NH1 B:ARG193 4.2 23.8 1.0
NE B:ARG193 4.3 22.1 1.0
CG1 A:VAL40 4.4 25.6 1.0
CA B:LYS191 4.5 22.4 1.0
CB A:VAL40 4.5 24.9 1.0
CZ B:ARG193 4.6 24.6 1.0
O B:ASP227 4.6 23.4 1.0
C B:LYS191 4.6 22.3 1.0
CE3 B:TRP67 4.6 22.1 1.0
CA B:ASP227 4.7 23.0 1.0
CG2 A:VAL40 4.7 24.5 1.0
CD B:LYS191 4.8 23.3 1.0
O B:HOH845 4.9 14.7 1.0
N B:LYS191 4.9 23.2 1.0
C B:ASP227 4.9 23.2 1.0
CG B:ARG193 4.9 21.4 1.0
CE2 B:TRP67 4.9 21.6 1.0

Fluorine binding site 7 out of 10 in 3ceh

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Fluorine binding site 7 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F833

b:29.9
occ:1.00
 F34 B:AVE833 0.0 29.9 1.0
C2 B:AVE833 1.4 30.3 1.0
C1 B:AVE833 2.4 29.1 1.0
C3 B:AVE833 2.4 31.1 1.0
F11 B:AVE833 2.7 29.2 1.0
NE B:ARG193 3.0 22.1 1.0
CD B:ARG193 3.2 19.9 1.0
CZ B:ARG193 3.4 24.6 1.0
CG B:LYS191 3.4 22.1 1.0
O B:HOH1063 3.6 26.5 1.0
O A:LEU39 3.6 24.8 1.0
C6 B:AVE833 3.7 28.0 1.0
O A:HOH895 3.7 11.9 1.0
C4 B:AVE833 3.7 30.9 1.0
NH1 B:ARG193 3.9 23.8 1.0
CB A:VAL40 4.0 24.9 1.0
NH2 B:ARG193 4.0 22.8 1.0
C5 B:AVE833 4.2 30.5 1.0
O A:VAL40 4.2 24.3 1.0
CE A:LYS41 4.3 24.0 1.0
CE B:LYS191 4.3 24.0 1.0
NZ B:LYS191 4.4 25.6 1.0
O B:SER192 4.4 22.4 1.0
CB B:LYS191 4.4 22.4 1.0
CD B:LYS191 4.4 23.3 1.0
CG1 A:VAL40 4.4 25.6 1.0
C A:LEU39 4.7 25.2 1.0
CG2 A:VAL40 4.7 24.5 1.0
CD A:LYS41 4.7 22.2 1.0
CG B:ARG193 4.7 21.4 1.0
C A:VAL40 4.8 24.9 1.0
CA A:VAL40 4.9 25.1 1.0
C9 B:AVE833 4.9 30.4 1.0

Fluorine binding site 8 out of 10 in 3ceh

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Fluorine binding site 8 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F833

b:31.8
occ:1.00
 F32 B:AVE833 0.0 31.8 1.0
C30 B:AVE833 1.3 33.2 1.0
F33 B:AVE833 2.2 33.8 1.0
O29 B:AVE833 2.2 33.1 1.0
F31 B:AVE833 2.2 33.6 1.0
C20 B:AVE833 3.0 33.4 1.0
C19 B:AVE833 3.1 33.3 1.0
CB B:TYR75 3.5 35.4 1.0
CG B:TYR75 3.8 36.9 1.0
O B:GLN71 3.9 34.2 1.0
CD2 B:TYR75 4.1 37.0 1.0
C15 B:AVE833 4.2 32.5 1.0
C18 B:AVE833 4.3 33.8 1.0
CD1 B:TYR75 4.4 37.9 1.0
C B:GLN71 4.4 33.2 1.0
CA B:GLN72 4.5 34.3 1.0
O26 B:AVE833 4.5 35.0 1.0
N B:GLN72 4.7 33.6 1.0
O1 B:PO44 4.7 34.8 1.0
N14 B:AVE833 4.8 32.4 1.0
O B:HOH1100 4.8 45.6 1.0
CE2 B:TYR75 4.9 37.2 1.0
CA B:TYR75 5.0 34.7 1.0
C24 B:AVE833 5.0 34.2 1.0

Fluorine binding site 9 out of 10 in 3ceh

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Fluorine binding site 9 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F833

b:33.8
occ:1.00
 F33 B:AVE833 0.0 33.8 1.0
C30 B:AVE833 1.3 33.2 1.0
O29 B:AVE833 2.1 33.1 1.0
F32 B:AVE833 2.2 31.8 1.0
F31 B:AVE833 2.2 33.6 1.0
C20 B:AVE833 3.2 33.4 1.0
O28 B:AVE833 3.3 29.9 1.0
O1 B:PO44 3.3 34.8 1.0
O B:HOH1100 3.5 45.6 1.0
O B:HOH1059 3.5 29.2 1.0
N14 B:AVE833 3.8 32.4 1.0
CB B:GLN71 3.9 32.0 1.0
C15 B:AVE833 3.9 32.5 1.0
C19 B:AVE833 4.1 33.3 1.0
O4 B:PO44 4.2 33.4 1.0
O B:GLN71 4.2 34.2 1.0
P B:PO44 4.3 32.2 1.0
C B:GLN71 4.3 33.2 1.0
C9 B:AVE833 4.5 30.4 1.0
N B:GLN72 4.7 33.6 1.0
CA B:GLN71 4.7 32.4 1.0
O3 B:PO44 4.9 38.2 1.0
CG B:GLN71 4.9 32.6 1.0
C13 B:AVE833 5.0 31.5 1.0

Fluorine binding site 10 out of 10 in 3ceh

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Fluorine binding site 10 out of 10 in the Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Liver Glycogen Phosphorylase (Tense State) in Complex with the Allosteric Inhibitor AVE5688 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F833

b:33.6
occ:1.00
 F31 B:AVE833 0.0 33.6 1.0
C30 B:AVE833 1.3 33.2 1.0
O29 B:AVE833 2.2 33.1 1.0
F32 B:AVE833 2.2 31.8 1.0
F33 B:AVE833 2.2 33.8 1.0
C20 B:AVE833 2.3 33.4 1.0
C15 B:AVE833 2.9 32.5 1.0
C19 B:AVE833 2.9 33.3 1.0
N B:GLN72 3.0 33.6 1.0
CA B:GLN72 3.1 34.3 1.0
C B:GLN71 3.2 33.2 1.0
N14 B:AVE833 3.3 32.4 1.0
O B:GLN71 3.4 34.2 1.0
CB B:GLN72 3.8 34.9 1.0
C18 B:AVE833 3.8 33.8 1.0
C16 B:AVE833 3.8 32.2 1.0
CB B:GLN71 3.9 32.0 1.0
O28 B:AVE833 4.0 29.9 1.0
CA B:GLN71 4.2 32.4 1.0
C17 B:AVE833 4.2 33.2 1.0
O B:ILE68 4.2 25.7 1.0
C B:GLN72 4.4 34.2 1.0
C13 B:AVE833 4.6 31.5 1.0
CG B:GLN72 4.7 37.3 1.0
CB B:TYR75 4.7 35.4 1.0
O B:GLN72 4.8 34.2 1.0
O26 B:AVE833 4.8 35.0 1.0
C24 B:AVE833 4.8 34.2 1.0
C9 B:AVE833 5.0 30.4 1.0

Reference:

O.Anderka, P.Loenze, T.Klabunde, M.K.Dreyer, E.Defossa, K.U.Wendt, D.Schmoll. Thermodynamic Characterization of Allosteric Glycogen Phosphorylase Inhibitors. Biochemistry V. 47 4683 2008.
ISSN: ISSN 0006-2960
PubMed: 18373353
DOI: 10.1021/BI702397D
Page generated: Sun Dec 13 11:43:49 2020

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