Atomistry » Fluorine » PDB 4kbk-4l3l » 4kbk
Atomistry »
  Fluorine »
    PDB 4kbk-4l3l »
      4kbk »

Fluorine in PDB 4kbk: CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor

Enzymatic activity of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor

All present enzymatic activity of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor, PDB code: 4kbk was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.21 / 2.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 49.103, 84.760, 89.447, 108.06, 105.85, 93.09
R / Rfree (%) 19.1 / 22.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor (pdb code 4kbk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor, PDB code: 4kbk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4kbk

Go back to Fluorine Binding Sites List in 4kbk
Fluorine binding site 1 out of 4 in the CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.7
occ:1.00
 F1 A:1QG401 0.0 54.7 1.0
C8 A:1QG401 1.3 52.3 1.0
C7 A:1QG401 2.3 50.0 1.0
C9 A:1QG401 2.4 50.1 1.0
H8 A:1QG401 2.6 50.5 0.0
H7 A:1QG401 2.6 50.0 0.0
CE A:MET80 3.4 42.1 1.0
CB A:MET82 3.4 33.4 1.0
C6 A:1QG401 3.6 49.7 1.0
C10 A:1QG401 3.6 50.1 1.0
O A:MET80 3.6 34.7 1.0
CB A:LYS38 3.6 36.0 1.0
CG A:MET80 3.9 41.8 1.0
CE A:MET82 4.0 40.5 1.0
CB A:MET80 4.0 38.0 1.0
C A:MET80 4.1 37.5 1.0
N A:LYS38 4.1 35.6 1.0
C5 A:1QG401 4.1 48.9 1.0
N A:MET82 4.1 31.3 1.0
O A:ALA36 4.3 32.2 1.0
CG A:MET82 4.4 37.9 1.0
CA A:MET82 4.4 31.0 1.0
SD A:MET80 4.4 46.7 1.0
SD A:MET82 4.4 43.8 1.0
CD1 A:ILE68 4.5 42.0 1.0
CA A:LYS38 4.5 34.9 1.0
H6 A:1QG401 4.5 49.3 0.0
H9 A:1QG401 4.5 50.1 0.0
C A:VAL81 4.6 35.5 1.0
CD A:LYS38 4.6 41.9 1.0
N A:VAL81 4.7 33.9 1.0
CA A:MET80 4.7 36.0 1.0
CG A:LYS38 4.8 44.1 1.0
C A:ILE37 4.8 39.0 1.0
CA A:VAL81 4.9 33.4 1.0
C A:ALA36 5.0 33.4 1.0

Fluorine binding site 2 out of 4 in 4kbk

Go back to Fluorine Binding Sites List in 4kbk
Fluorine binding site 2 out of 4 in the CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:39.9
occ:1.00
 F1 B:1QG401 0.0 39.9 1.0
C8 B:1QG401 1.3 41.6 1.0
C7 B:1QG401 2.4 41.3 1.0
C9 B:1QG401 2.4 37.7 1.0
H7 B:1QG401 2.6 42.0 0.0
H8 B:1QG401 2.6 37.6 0.0
O B:MET80 3.3 31.3 1.0
CE B:MET80 3.4 39.7 1.0
CB B:LYS38 3.4 31.2 1.0
C6 B:1QG401 3.6 37.5 1.0
C10 B:1QG401 3.6 36.0 1.0
CB B:MET82 3.6 34.6 1.0
N B:LYS38 3.8 31.3 1.0
C B:MET80 3.8 34.0 1.0
CB B:MET80 3.9 35.0 1.0
CG B:MET80 3.9 39.7 1.0
C5 B:1QG401 4.1 36.7 1.0
N B:MET82 4.1 32.8 1.0
CA B:LYS38 4.2 31.0 1.0
CE B:MET82 4.3 38.4 1.0
O B:ALA36 4.3 30.9 1.0
N B:VAL81 4.4 30.4 1.0
CA B:MET80 4.4 33.5 1.0
C B:VAL81 4.5 35.6 1.0
SD B:MET80 4.5 45.0 1.0
H6 B:1QG401 4.5 37.8 0.0
H9 B:1QG401 4.5 35.5 0.0
CA B:MET82 4.5 32.7 1.0
C B:ILE37 4.6 37.7 1.0
CD B:LYS38 4.6 40.6 1.0
CG B:LYS38 4.6 36.0 1.0
CG B:MET82 4.7 38.0 1.0
CA B:VAL81 4.7 30.1 1.0
SD B:MET82 4.8 41.3 1.0
CA B:ILE37 4.8 32.7 1.0
C B:ALA36 4.9 32.2 1.0

Fluorine binding site 3 out of 4 in 4kbk

Go back to Fluorine Binding Sites List in 4kbk
Fluorine binding site 3 out of 4 in the CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:38.0
occ:1.00
 F1 C:1QG401 0.0 38.0 1.0
C8 C:1QG401 1.3 38.0 1.0
C7 C:1QG401 2.4 37.0 1.0
C9 C:1QG401 2.4 33.2 1.0
H7 C:1QG401 2.6 37.7 0.0
H8 C:1QG401 2.6 33.0 0.0
O C:MET80 3.3 31.9 1.0
CE C:MET80 3.3 39.2 1.0
CB C:LYS38 3.5 31.5 1.0
CB C:MET82 3.6 29.2 1.0
C6 C:1QG401 3.6 37.4 1.0
C10 C:1QG401 3.6 33.4 1.0
CG C:MET80 3.7 38.2 1.0
C C:MET80 3.8 32.7 1.0
N C:LYS38 3.9 31.4 1.0
CB C:MET80 3.9 33.7 1.0
C5 C:1QG401 4.1 35.2 1.0
N C:MET82 4.1 28.0 1.0
CE C:MET82 4.2 33.0 1.0
SD C:MET80 4.2 43.6 1.0
O C:ALA36 4.3 30.4 1.0
CA C:LYS38 4.3 31.0 1.0
N C:VAL81 4.4 27.0 1.0
CA C:MET80 4.5 32.0 1.0
C C:VAL81 4.5 31.9 1.0
H6 C:1QG401 4.5 37.7 0.0
H9 C:1QG401 4.5 32.7 0.0
CA C:MET82 4.5 27.7 1.0
CD C:LYS38 4.6 43.9 1.0
CG C:LYS38 4.6 34.6 1.0
C C:ILE37 4.6 36.3 1.0
CG C:MET82 4.6 33.3 1.0
CD1 C:ILE68 4.7 37.0 1.0
SD C:MET82 4.7 37.0 1.0
CA C:VAL81 4.7 26.5 1.0
CA C:ILE37 4.9 31.2 1.0
C C:ALA36 4.9 31.5 1.0

Fluorine binding site 4 out of 4 in 4kbk

Go back to Fluorine Binding Sites List in 4kbk
Fluorine binding site 4 out of 4 in the CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CK1D in Complex with (3S)-3-{4-[3-(4-Fluorophenyl)-1-Methyl-1H- Pyrazol-4-Yl]Pyridin-2-Yl}Morpholine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:53.6
occ:1.00
 F1 D:1QG401 0.0 53.6 1.0
C8 D:1QG401 1.3 50.7 1.0
C7 D:1QG401 2.3 49.6 1.0
C9 D:1QG401 2.4 48.7 1.0
H7 D:1QG401 2.6 49.9 0.0
H8 D:1QG401 2.6 48.9 0.0
CE D:MET80 3.2 45.9 1.0
CB D:MET82 3.4 32.4 1.0
O D:MET80 3.6 37.0 1.0
C6 D:1QG401 3.6 51.1 1.0
C10 D:1QG401 3.6 49.0 1.0
CB D:LYS38 3.7 39.1 1.0
CE D:MET82 3.9 38.9 1.0
CG D:MET80 4.0 44.3 1.0
N D:LYS38 4.0 37.8 1.0
C D:MET80 4.0 37.6 1.0
CB D:MET80 4.0 40.0 1.0
C5 D:1QG401 4.1 48.6 1.0
N D:MET82 4.1 30.9 1.0
O D:ALA36 4.3 34.6 1.0
CA D:MET82 4.4 29.9 1.0
SD D:MET80 4.4 50.4 1.0
CG D:MET82 4.4 36.7 1.0
SD D:MET82 4.4 42.0 1.0
CA D:LYS38 4.5 37.6 1.0
H6 D:1QG401 4.5 51.0 0.0
H9 D:1QG401 4.5 48.7 0.0
C D:VAL81 4.5 34.2 1.0
N D:VAL81 4.6 32.4 1.0
CA D:MET80 4.7 37.2 1.0
CD D:LYS38 4.7 51.9 1.0
C D:ILE37 4.7 40.5 1.0
CA D:VAL81 4.8 30.7 1.0
CG D:LYS38 4.8 44.0 1.0
C D:ALA36 4.9 35.4 1.0
CA D:ILE37 5.0 35.1 1.0

Reference:

S.Mente, E.Arnold, T.Butler, S.Chakrapani, R.Chandrasekaran, K.Cherry, K.Dirico, A.Doran, K.Fisher, P.Galatsis, M.Green, M.Hayward, J.Humphrey, J.Knafels, J.Li, S.Liu, M.Marconi, S.Mcdonald, J.Ohren, V.Paradis, B.Sneed, K.Walton, T.Wager. Ligand-Protein Interactions of Selective Casein Kinase 1 Delta Inhibitors. J.Med.Chem. V. 56 6819 2013.
ISSN: ISSN 0022-2623
PubMed: 23919824
DOI: 10.1021/JM4006324
Page generated: Thu Aug 1 03:12:41 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy