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Fluorine in PDB 4wwn: Crystal Structure of Human PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor

Enzymatic activity of Crystal Structure of Human PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor

All present enzymatic activity of Crystal Structure of Human PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor, PDB code: 4wwn was solved by D.A.Whittington, J.Tang, P.Yakowec, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.873, 68.213, 106.690, 90.00, 94.81, 90.00
R / Rfree (%) 21.6 / 29.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor (pdb code 4wwn). 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 PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor, PDB code: 4wwn:

Fluorine binding site 1 out of 1 in 4wwn

Go back to Fluorine Binding Sites List in 4wwn
Fluorine binding site 1 out of 1 in the Crystal Structure of Human PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor


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 PI3K-Gamma in Complex with (S)-N-(1-(7- Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl)-9H-Purin-6-Amine AMG319 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1203

b:71.6
occ:1.00
 F1 A:3VC1203 0.0 71.6 1.0
C7 A:3VC1203 1.3 70.3 1.0
C8 A:3VC1203 2.4 74.0 1.0
C6 A:3VC1203 2.4 63.2 1.0
N A:MET804 2.8 86.9 1.0
CB A:TRP812 3.2 71.1 1.0
C A:VAL803 3.2 84.9 1.0
CA A:VAL803 3.4 81.3 1.0
CA A:MET804 3.5 91.0 1.0
O A:PRO810 3.6 72.1 1.0
N A:TRP812 3.6 71.1 1.0
O A:LYS802 3.6 77.2 1.0
N A:VAL803 3.6 79.6 1.0
C9 A:3VC1203 3.6 65.7 1.0
C3 A:3VC1203 3.6 66.3 1.0
CG A:LYS802 3.7 78.0 1.0
C A:LYS802 3.7 77.2 1.0
CB A:MET804 3.8 91.3 1.0
CA A:TRP812 4.0 68.1 1.0
O A:VAL803 4.1 89.6 1.0
C4 A:3VC1203 4.1 66.1 1.0
CG A:TRP812 4.3 70.7 1.0
C A:LEU811 4.5 69.4 1.0
CE A:LYS802 4.5 79.0 1.0
CD A:LYS802 4.6 80.1 1.0
CB A:LYS802 4.6 80.6 1.0
C A:PRO810 4.6 71.8 1.0
CE3 A:TRP812 4.7 69.9 1.0
CA A:LYS802 4.7 79.1 1.0
N1 A:3VC1203 4.7 58.5 1.0
CG A:MET804 4.8 95.0 1.0
CD2 A:TRP812 4.8 70.9 1.0
CA A:LEU811 4.9 70.6 1.0
C A:MET804 4.9 92.3 1.0
CB A:VAL803 4.9 85.7 1.0

Reference:

T.D.Cushing, X.Hao, Y.Shin, K.Andrews, M.Brown, M.Cardozo, Y.Chen, J.Duquette, B.Fisher, F.Gonzalez-Lopez De Turiso, X.He, K.R.Henne, Y.L.Hu, R.Hungate, M.G.Johnson, R.C.Kelly, B.Lucas, J.D.Mccarter, L.R.Mcgee, J.C.Medina, T.San Miguel, D.Mohn, V.Pattaropong, L.H.Pettus, A.Reichelt, R.M.Rzasa, J.Seganish, A.S.Tasker, R.C.Wahl, S.Wannberg, D.A.Whittington, J.Whoriskey, G.Yu, L.Zalameda, D.Zhang, D.P.Metz. Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(Pyridin-2-Yl)Quinolin-3-Yl)Ethyl) -9H-Purin-6-Amine (AMG319) and Related PI3K Delta Inhibitors For Inflammation and Autoimmune Disease. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25469863
DOI: 10.1021/JM501624R
Page generated: Thu Aug 1 06:34:26 2024

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