Chlorine in PDB 4wwo: Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine

Enzymatic activity of Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine

All present enzymatic activity of Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine, PDB code: 4wwo 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 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 145.901, 68.175, 107.381, 90.00, 95.39, 90.00
R / Rfree (%) 21.9 / 27.4

Other elements in 4wwo:

The structure of Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine (pdb code 4wwo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine, PDB code: 4wwo:

Chlorine binding site 1 out of 1 in 4wwo

Go back to Chlorine Binding Sites List in 4wwo
Chlorine binding site 1 out of 1 in the Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human PI3K-Gamma in Complex with Phenylquinoline Inhibitor N-{(1S)-1-[8-Chloro-2-(3-Fluorophenyl)Quinolin-3-Yl]Ethyl}- 9H-Purin-6-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1205

b:83.8
occ:1.00
 CL1 A:3VD1205 0.0 83.8 1.0
C8 A:3VD1205 1.7 74.4 1.0
C9 A:3VD1205 2.7 68.7 1.0
C4 A:3VD1205 2.8 63.1 1.0
N3 A:3VD1205 3.0 57.7 1.0
CE A:LYS802 3.5 84.9 1.0
CA A:MET804 3.7 90.4 1.0
CG A:LYS802 3.8 82.0 1.0
CB A:MET804 3.9 89.1 1.0
C10 A:3VD1205 4.0 64.5 1.0
CG A:MET804 4.0 90.0 1.0
N A:MET804 4.1 87.1 1.0
C5 A:3VD1205 4.1 69.3 1.0
CD A:LYS802 4.1 86.2 1.0
C A:VAL803 4.3 84.6 1.0
O A:VAL803 4.3 93.9 1.0
CE3 A:TRP812 4.3 63.6 1.0
C2 A:3VD1205 4.4 65.9 1.0
CB A:TRP812 4.4 65.5 1.0
C11 A:3VD1205 4.5 67.1 1.0
CD2 A:TRP812 4.7 63.5 1.0
CG A:TRP812 4.8 64.0 1.0
NZ A:LYS802 4.8 84.9 1.0
O A:HOH1380 5.0 83.0 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: Sat Dec 12 11:19:12 2020

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