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Fluorine in PDB 4nu1: Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide

Enzymatic activity of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide

All present enzymatic activity of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide, PDB code: 4nu1 was solved by M.L.-H.Chu, J.L.Stamos, M.D.Enos, N.Shah, W.I.Weis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.50 / 2.50
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 80.997, 80.997, 280.530, 90.00, 90.00, 120.00
R / Rfree (%) 19.1 / 24.5

Other elements in 4nu1:

The structure of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Aluminium (Al) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide (pdb code 4nu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide, PDB code: 4nu1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4nu1

Go back to Fluorine Binding Sites List in 4nu1
Fluorine binding site 1 out of 3 in the Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:74.8
occ:1.00
F1 A:AF3406 0.0 74.8 1.0
AL A:AF3406 1.7 98.7 1.0
MG A:MG403 2.1 53.2 1.0
OD2 A:ASP200 2.6 46.7 1.0
O1B A:ADP405 2.7 65.2 1.0
F2 A:AF3406 2.9 83.4 1.0
F3 A:AF3406 3.0 77.7 1.0
MG A:MG404 3.1 62.0 1.0
OD2 A:ASP181 3.1 53.3 1.0
CE A:LYS183 3.1 48.8 1.0
NZ A:LYS183 3.2 56.1 1.0
OD1 A:ASN186 3.4 43.8 1.0
ND2 A:ASN186 3.4 44.2 1.0
O A:HOH576 3.7 56.1 1.0
CG A:ASP200 3.8 48.2 1.0
CG A:ASN186 3.8 41.9 1.0
O1A A:ADP405 3.9 52.2 1.0
O A:HOH507 4.0 63.5 1.0
PB A:ADP405 4.0 62.3 1.0
CG A:ASP181 4.1 56.4 1.0
O3B A:ADP405 4.2 54.3 1.0
OD1 A:ASP181 4.5 39.8 1.0
OD1 A:ASP200 4.5 45.8 1.0
CD A:LYS183 4.6 39.7 1.0
CB A:ASP200 4.7 51.4 1.0
OG A:SER219 4.9 83.0 1.0
O2B A:ADP405 4.9 56.6 1.0
O3A A:ADP405 5.0 81.2 1.0

Fluorine binding site 2 out of 3 in 4nu1

Go back to Fluorine Binding Sites List in 4nu1
Fluorine binding site 2 out of 3 in the Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:83.4
occ:1.00
F2 A:AF3406 0.0 83.4 1.0
AL A:AF3406 1.7 98.7 1.0
MG A:MG404 2.7 62.0 1.0
F1 A:AF3406 2.9 74.8 1.0
F3 A:AF3406 3.0 77.7 1.0
O1B A:ADP405 3.1 65.2 1.0
CZ A:PHE67 3.2 0.5 0.4
CD1 A:PHE67 3.3 0.4 0.6
CE2 A:PHE67 3.4 0.5 0.4
CE1 A:PHE67 3.4 0.8 0.6
N A:SER66 3.6 72.5 0.6
CB A:SER66 3.7 79.5 0.6
O3B A:ADP405 3.7 54.3 1.0
PB A:ADP405 3.7 62.3 1.0
O2B A:ADP405 3.8 56.6 1.0
O A:HOH562 3.9 58.4 1.0
OG A:SER66 4.0 77.1 0.6
OD2 A:ASP200 4.1 46.7 1.0
CA A:SER66 4.2 83.4 0.6
OD2 A:ASP181 4.2 53.3 1.0
CE1 A:PHE67 4.3 0.5 0.4
O A:HOH507 4.3 63.5 1.0
CG A:PHE67 4.5 0.4 0.6
CD2 A:PHE67 4.5 0.7 0.4
N A:PHE67 4.5 0.6 0.6
MG A:MG403 4.5 53.2 1.0
C A:SER66 4.7 95.3 0.6
C A:GLY65 4.7 68.8 0.6
CZ A:PHE67 4.7 0.2 0.6
NZ A:LYS183 4.8 56.1 1.0
CA A:GLY65 4.8 67.1 0.6

Fluorine binding site 3 out of 3 in 4nu1

Go back to Fluorine Binding Sites List in 4nu1
Fluorine binding site 3 out of 3 in the Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Transition State Mimic of the Gsk-3/Axin Complex Bound to Phosphorylated N-Terminal Auto-Inhibitory PS9 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:77.7
occ:1.00
F3 A:AF3406 0.0 77.7 1.0
AL A:AF3406 1.7 98.7 1.0
F2 A:AF3406 3.0 83.4 1.0
F1 A:AF3406 3.0 74.8 1.0
O1B A:ADP405 3.1 65.2 1.0
N A:SER66 3.2 72.5 0.6
NZ A:LYS183 3.4 56.1 1.0
CA A:GLY65 3.4 67.1 0.6
O A:HOH576 3.5 56.1 1.0
OG A:SER66 3.5 77.1 0.6
C A:GLY65 3.6 68.8 0.6
MG A:MG403 3.9 53.2 1.0
CB A:SER66 4.1 79.5 0.6
CA A:SER66 4.2 83.4 0.6
CE A:LYS183 4.3 48.8 1.0
PB A:ADP405 4.4 62.3 1.0
O2B A:ADP405 4.5 56.6 1.0
O A:GLY65 4.6 72.6 0.6
N A:GLY65 4.8 67.8 0.6
MG A:MG404 4.9 62.0 1.0
CE2 A:PHE67 4.9 0.5 0.4

Reference:

J.L.Stamos, M.L.Chu, M.D.Enos, N.Shah, W.I.Weis. Structural Basis of Gsk-3 Inhibition By N-Terminal Phosphorylation and By the Wnt Receptor LRP6. Elife V. 3 01998 2014.
ISSN: ESSN 2050-084X
PubMed: 24642411
Page generated: Sun Dec 13 12:09:08 2020

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