Atomistry » Fluorine » PDB 7p3j-7pv7 » 7por
Atomistry »
  Fluorine »
    PDB 7p3j-7pv7 »
      7por »

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 Aug 2 11:08:16 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