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Fluorine in PDB 1r0e: Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor

Enzymatic activity of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor

All present enzymatic activity of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor:
2.7.1.37;

Protein crystallography data

The structure of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor, PDB code: 1r0e was solved by J.Allard, T.Nikolcheva, L.Gong, J.Wang, P.Dunten, Z.Avnur, R.Waters, Q.Sun, B.Skinner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.29 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.957, 84.009, 180.200, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 25.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor (pdb code 1r0e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor, PDB code: 1r0e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1r0e

Go back to Fluorine Binding Sites List in 1r0e
Fluorine binding site 1 out of 2 in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:40.8
occ:1.00
F39 A:DFN702 0.0 40.8 1.0
C29 A:DFN702 1.3 40.2 1.0
C23 A:DFN702 2.3 38.0 1.0
C31 A:DFN702 2.3 39.9 1.0
CA A:GLY63 3.1 58.0 1.0
CE1 A:PHE67 3.4 64.1 1.0
CB A:VAL70 3.5 48.4 1.0
C24 A:DFN702 3.6 40.2 1.0
C20 A:DFN702 3.6 38.2 1.0
N A:GLY63 3.7 56.6 1.0
CG2 A:VAL70 3.8 47.4 1.0
CZ A:PHE67 3.8 63.5 1.0
C A:GLY63 3.9 59.2 1.0
O41 A:DFN702 4.0 35.0 1.0
CG1 A:VAL70 4.0 47.6 1.0
C21 A:DFN702 4.1 39.5 1.0
C A:ILE62 4.1 56.0 1.0
O A:ILE62 4.1 55.9 1.0
C34 A:DFN702 4.3 32.4 1.0
CD1 A:PHE67 4.3 64.2 1.0
CG1 A:ILE62 4.4 54.7 1.0
N A:ASN64 4.4 60.7 1.0
O A:GLY63 4.5 59.0 1.0
CD1 A:ILE62 4.5 52.0 1.0
C10 A:DFN702 4.7 35.9 1.0
CA A:VAL70 4.7 49.0 1.0
C09 A:DFN702 4.7 35.8 1.0
N15 A:DFN702 4.9 34.6 1.0
CE2 A:PHE67 4.9 64.3 1.0
C11 A:DFN702 4.9 37.0 1.0
C19 A:DFN702 5.0 38.1 1.0
O A:VAL70 5.0 48.4 1.0
N A:VAL70 5.0 50.8 1.0

Fluorine binding site 2 out of 2 in 1r0e

Go back to Fluorine Binding Sites List in 1r0e
Fluorine binding site 2 out of 2 in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:40.9
occ:1.00
F39 B:DFN501 0.0 40.9 1.0
C29 B:DFN501 1.3 41.1 1.0
C31 B:DFN501 2.3 41.7 1.0
C23 B:DFN501 2.4 38.7 1.0
CA B:GLY63 3.1 57.8 1.0
CE1 B:PHE67 3.3 62.4 1.0
CB B:VAL70 3.5 46.6 1.0
C24 B:DFN501 3.6 41.9 1.0
C20 B:DFN501 3.6 39.3 1.0
N B:GLY63 3.6 56.6 1.0
CZ B:PHE67 3.7 61.5 1.0
CG2 B:VAL70 3.8 45.0 1.0
C B:GLY63 3.9 59.0 1.0
O41 B:DFN501 4.0 37.6 1.0
O B:ILE62 4.0 56.0 1.0
CG1 B:VAL70 4.1 45.8 1.0
C B:ILE62 4.1 56.0 1.0
C21 B:DFN501 4.1 40.5 1.0
C34 B:DFN501 4.2 35.1 1.0
CD1 B:PHE67 4.3 62.3 1.0
CG1 B:ILE62 4.5 54.0 1.0
N B:ASN64 4.5 60.3 1.0
O B:GLY63 4.5 58.9 1.0
C10 B:DFN501 4.6 37.0 1.0
CD1 B:ILE62 4.7 51.7 1.0
C09 B:DFN501 4.7 37.2 1.0
CA B:VAL70 4.8 47.2 1.0
CE2 B:PHE67 4.8 62.6 1.0
N15 B:DFN501 4.9 36.6 1.0
C11 B:DFN501 4.9 37.9 1.0
C19 B:DFN501 5.0 38.1 1.0
O B:VAL70 5.0 47.4 1.0

Reference:

J.Allard, T.Nikolcheva, L.Gong, J.Wang, P.Dunten, Z.Avnur, R.Waters, Q.Sun, B.Skinner. From Genetics to Therapeutics: the Wnt Pathway and Osteoporosis To Be Published.
Page generated: Sun Dec 13 11:32:18 2020

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