Fluorine in PDB 7por: PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide

Enzymatic activity of PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide

All present enzymatic activity of PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide:
2.7.1.153;

Protein crystallography data

The structure of PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide, PDB code: 7por was solved by P.Rowland, M.Convery, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.27 / 2.26
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142, 64.2, 115.46, 90, 102.27, 90
R / Rfree (%) 18.8 / 22.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide (pdb code 7por). 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 PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide, PDB code: 7por:

Fluorine binding site 1 out of 1 in 7por

Go back to Fluorine Binding Sites List in 7por
Fluorine binding site 1 out of 1 in the PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PI3 Kinase Delta in Complex with N-[2-(2-Fluoro-4-{[4-(Propan-2-Yl) Piperazin-1-Yl]Methyl}Phenyl)Pyridin-4-Yl]-2-Methoxy-5-(Morpholin-4- Yl)Pyridine-3-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:46.9
occ:1.00
 F64 A:7XH1101 0.0 46.9 1.0
C63 A:7XH1101 1.3 46.5 1.0
C61 A:7XH1101 2.3 46.1 1.0
C28 A:7XH1101 2.4 46.5 1.0
C25 A:7XH1101 2.9 46.7 1.0
C26 A:7XH1101 3.0 46.5 1.0
C66 A:7XH1101 3.2 38.5 1.0
CZ2 A:TRP760 3.5 41.3 1.0
C33 A:7XH1101 3.6 45.8 1.0
C29 A:7XH1101 3.6 45.6 1.0
C11 A:7XH1101 3.6 40.5 1.0
SD A:MET900 3.6 44.0 1.0
CD1 A:ILE910 3.9 39.4 1.0
CH2 A:TRP760 3.9 41.2 1.0
CE A:MET900 3.9 36.0 1.0
N24 A:7XH1101 4.0 47.9 1.0
N65 A:7XH1101 4.0 39.3 1.0
C10 A:7XH1101 4.0 40.2 1.0
C69 A:7XH1101 4.1 37.7 1.0
C31 A:7XH1101 4.1 45.6 1.0
C19 A:7XH1101 4.2 46.2 1.0
O15 A:7XH1101 4.3 42.5 1.0
C13 A:7XH1101 4.5 41.9 1.0
CG2 A:THR833 4.7 43.0 1.0
CE2 A:TRP760 4.7 41.5 1.0
O A:HOH1307 4.7 48.1 1.0
C34 A:7XH1101 4.8 44.9 1.0
S14 A:7XH1101 4.9 43.5 1.0
SD A:MET752 4.9 58.6 1.0
C22 A:7XH1101 4.9 47.7 1.0
N17 A:7XH1101 5.0 44.5 1.0

Reference:

K.Down, A.Amour, N.A.Anderson, N.Barton, S.Campos, E.P.Cannons, C.Clissold, M.A.Convery, J.J.Coward, K.Doyle, B.Duempelfeld, C.D.Edwards, M.D.Goldsmith, J.Krause, D.N.Mallett, G.A.Mcgonagle, V.K.Patel, J.Rowedder, P.Rowland, A.Sharpe, S.Sriskantharajah, D.A.Thomas, D.W.Thomson, S.Uddin, J.N.Hamblin, E.M.Hessel. Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K Delta with A Novel Binding Mode. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34510892
DOI: 10.1021/ACS.JMEDCHEM.1C01102
Page generated: Fri Nov 5 13:17:22 2021

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