Atomistry » Fluorine » PDB 4qte-4rv6 » 4ra4
Atomistry »
  Fluorine »
    PDB 4qte-4rv6 »
      4ra4 »

Fluorine in PDB 4ra4: Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One)

Enzymatic activity of Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One)

All present enzymatic activity of Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One):
2.7.11.13;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One), PDB code: 4ra4 was solved by M.A.Argiriadi, D.M.George, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.77 / 2.63
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.412, 44.468, 85.502, 90.00, 114.72, 90.00
R / Rfree (%) 18.6 / 26.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One) (pdb code 4ra4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One), PDB code: 4ra4:

Fluorine binding site 1 out of 1 in 4ra4

Go back to Fluorine Binding Sites List in 4ra4
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One)


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 Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-Piperidin-4-Yl)-7-(2-Fluoro- Phenyl)-4-Methyl-2,10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:52.7
occ:1.00
 F30 A:3KZ701 0.0 52.7 1.0
C29 A:3KZ701 1.3 52.1 1.0
C28 A:3KZ701 2.3 51.9 1.0
C24 A:3KZ701 2.4 51.5 1.0
C2 A:3KZ701 2.8 52.4 1.0
CG2 A:VAL353 3.2 54.5 1.0
C3 A:3KZ701 3.3 52.8 1.0
CZ A:PHE350 3.3 73.2 1.0
CA A:GLY346 3.4 55.4 1.0
CB A:VAL353 3.4 55.1 1.0
CE2 A:PHE350 3.6 74.8 1.0
C27 A:3KZ701 3.6 51.2 1.0
C25 A:3KZ701 3.6 49.6 1.0
C1 A:3KZ701 3.6 51.7 1.0
C A:GLY346 3.6 61.8 1.0
C18 A:3KZ701 3.9 51.6 1.0
N A:GLY346 4.0 54.9 1.0
N A:LYS347 4.1 58.2 1.0
C26 A:3KZ701 4.1 49.7 1.0
C12 A:3KZ701 4.1 51.4 1.0
O A:GLY346 4.1 62.2 1.0
C6 A:3KZ701 4.3 55.2 1.0
CE1 A:PHE350 4.4 75.0 1.0
CG1 A:VAL353 4.4 55.2 1.0
O A:LEU345 4.4 58.3 1.0
N A:VAL353 4.4 51.3 1.0
C23 A:3KZ701 4.5 49.0 1.0
C A:LEU345 4.5 57.8 1.0
CA A:VAL353 4.5 51.4 1.0
C4 A:3KZ701 4.6 51.4 1.0
C5 A:3KZ701 4.9 53.5 1.0
CD2 A:PHE350 4.9 72.1 1.0
CA A:LYS347 5.0 58.5 1.0

Reference:

D.M.George, E.C.Breinlinger, M.A.Argiriadi, Y.Zhang, J.Wang, P.Bansal-Pakala, D.B.Duignan, P.Honore, Q.Lang, S.Mittelstadt, L.Rundell, A.Schwartz, J.Sun, J.J.Edmunds. Optimized Protein Kinase C Theta (Pkc Theta ) Inhibitors Reveal Only Modest Anti-Inflammatory Efficacy in A Rodent Model of Arthritis. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25254961
DOI: 10.1021/JM5013006
Page generated: Thu Aug 1 05:32:26 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy