Atomistry » Fluorine » PDB 4jq2-4kbi » 4kb8
Atomistry »
  Fluorine »
    PDB 4jq2-4kbi »
      4kb8 »

Fluorine in PDB 4kb8: CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand

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

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

Protein crystallography data

The structure of CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand, PDB code: 4kb8 was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.66 / 1.95
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 49.014, 84.541, 89.515, 107.90, 105.87, 93.08
R / Rfree (%) 20.5 / 23.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand (pdb code 4kb8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand, PDB code: 4kb8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4kb8

Go back to Fluorine Binding Sites List in 4kb8
Fluorine binding site 1 out of 2 in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand


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 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:39.2
occ:1.00
F1 A:1QN401 0.0 39.2 1.0
C2 A:1QN401 1.3 41.6 1.0
C3 A:1QN401 2.3 40.0 1.0
C1 A:1QN401 2.4 39.3 1.0
H2 A:1QN401 2.6 40.5 0.0
H1 A:1QN401 2.6 39.5 0.0
O A:MET80 3.3 31.3 1.0
CE A:MET80 3.5 37.9 1.0
CB A:MET82 3.5 32.5 1.0
CG A:MET80 3.5 39.1 1.0
C4 A:1QN401 3.6 38.5 1.0
C6 A:1QN401 3.6 38.9 1.0
CB A:LYS38 3.6 32.5 1.0
C A:MET80 3.7 33.5 1.0
CB A:MET80 3.8 35.7 1.0
N A:MET82 3.9 28.9 1.0
N A:LYS38 4.0 31.7 1.0
C5 A:1QN401 4.1 38.5 1.0
CE A:MET82 4.1 37.0 1.0
SD A:MET80 4.3 43.9 1.0
C A:VAL81 4.3 31.5 1.0
O A:ALA36 4.3 29.2 1.0
N A:VAL81 4.3 29.8 1.0
CA A:MET82 4.4 30.3 1.0
CA A:MET80 4.4 33.4 1.0
CA A:LYS38 4.4 31.1 1.0
H3 A:1QN401 4.5 38.7 0.0
H4 A:1QN401 4.5 38.7 0.0
CA A:VAL81 4.5 28.4 1.0
CG A:MET82 4.6 36.1 1.0
SD A:MET82 4.7 40.5 1.0
C A:ILE37 4.8 37.7 1.0
CD A:LYS38 4.8 34.1 1.0
CG A:LYS38 4.8 30.0 1.0
O A:VAL81 4.9 31.1 1.0
CA A:ILE37 5.0 32.1 1.0
C A:ALA36 5.0 31.4 1.0

Fluorine binding site 2 out of 2 in 4kb8

Go back to Fluorine Binding Sites List in 4kb8
Fluorine binding site 2 out of 2 in the CK1D in Complex with 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand


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 1-{4-[3-(4-Fluorophenyl)-1-Methyl-1H-Pyrazol-4- Yl]Pyridin-2-Yl}-N-Methylmethanamine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:35.7
occ:1.00
F1 C:1QN401 0.0 35.7 1.0
C2 C:1QN401 1.3 34.4 1.0
C3 C:1QN401 2.4 34.0 1.0
C1 C:1QN401 2.4 32.0 1.0
H2 C:1QN401 2.6 34.6 0.0
H1 C:1QN401 2.6 32.2 0.0
O C:MET80 3.3 30.9 1.0
CE C:MET80 3.4 42.4 1.0
CB C:MET82 3.5 32.0 1.0
CG C:MET80 3.6 41.5 1.0
CB C:LYS38 3.6 28.0 1.0
C4 C:1QN401 3.6 34.5 1.0
C6 C:1QN401 3.6 30.7 1.0
C C:MET80 3.7 33.3 1.0
CB C:MET80 3.8 37.0 1.0
N C:LYS38 3.9 29.9 1.0
N C:MET82 4.0 29.9 1.0
C5 C:1QN401 4.1 33.3 1.0
C C:VAL81 4.2 33.0 1.0
SD C:MET80 4.3 46.7 1.0
N C:VAL81 4.3 30.0 1.0
O C:ALA36 4.3 32.9 1.0
CA C:VAL81 4.4 29.4 1.0
CA C:LYS38 4.4 29.1 1.0
CA C:MET82 4.4 30.4 1.0
CA C:MET80 4.4 34.5 1.0
SD C:MET82 4.5 40.0 1.0
H3 C:1QN401 4.5 34.6 0.0
H4 C:1QN401 4.5 30.3 0.0
CG C:MET82 4.6 35.9 1.0
C C:ILE37 4.7 35.3 1.0
CD C:LYS38 4.8 39.0 1.0
CG C:LYS38 4.8 32.0 1.0
O C:VAL81 4.8 32.0 1.0
CA C:ILE37 5.0 31.2 1.0
C C:ALA36 5.0 33.0 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 03:08:58 2024

Last articles

Cl in 2WEH
Cl in 2WDT
Cl in 2WD0
Cl in 2WD3
Cl in 2WCZ
Cl in 2WBK
Cl in 2WBF
Cl in 2WCG
Cl in 2WCP
Cl in 2W5E
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy