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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

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