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Chlorine in PDB 6gvh: Crystal Structure of PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine

Enzymatic activity of Crystal Structure of PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine

All present enzymatic activity of Crystal Structure of PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine, PDB code: 6gvh was solved by G.Ouvry, M.Aurelly, L.Bonnary, E.Borde, C.Bouix-Peter, L.Chantalat, L.Clary, C.Defoin-Platel, S.Deret, M.Forissier, C.S.Harris, T.Isabet, L.Lamy, A.P.Luzy, J.Pascau, C.Soulet, A.Taddei, N.Taquet, L.Tomas, E.Thoreau, E.Varvier, E.Vial, L.F.Hennequin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.50 / 2.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.110, 133.600, 141.160, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine (pdb code 6gvh). 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 PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine, PDB code: 6gvh:

Chlorine binding site 1 out of 1 in 6gvh

Go back to Chlorine Binding Sites List in 6gvh
Chlorine binding site 1 out of 1 in the Crystal Structure of PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine


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 PI3K Alpha in Complex with 3-(2-Amino- Benzooxazol-5-Yl)-4-Chloro-1-Isopropyl-1H-Pyrazolo[3,4-D]Pyrimidin-6- Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:82.5
occ:1.00
 CL A:FDH1101 0.0 82.5 1.0
C4 A:FDH1101 1.7 89.0 1.0
N1 A:FDH1101 2.6 91.5 1.0
C5 A:FDH1101 2.7 95.5 1.0
O A:GLU849 3.1 62.0 1.0
C16 A:FDH1101 3.4 93.7 1.0
C9 A:FDH1101 3.5 98.8 1.0
C14 A:FDH1101 3.7 97.1 1.0
C2 A:FDH1101 3.8 95.5 1.0
CG2 A:ILE848 3.9 54.2 1.0
C6 A:FDH1101 3.9 98.3 1.0
C A:GLU849 4.2 62.3 1.0
CG2 A:ILE932 4.3 57.4 1.0
N A:VAL851 4.3 62.9 1.0
CG2 A:VAL851 4.3 62.4 1.0
C20 A:FDH1101 4.4 94.0 1.0
CA A:VAL850 4.4 62.1 1.0
CD1 A:TYR836 4.4 57.7 1.0
N3 A:FDH1101 4.4 97.6 1.0
CE1 A:TYR836 4.4 55.7 1.0
CG A:TYR836 4.5 57.0 1.0
CZ A:TYR836 4.6 61.8 1.0
CD2 A:TYR836 4.6 58.5 1.0
CE2 A:TYR836 4.6 59.1 1.0
N A:VAL850 4.7 61.4 1.0
CD1 A:ILE800 4.7 47.9 1.0
N8 A:FDH1101 4.7 0.8 1.0
C A:VAL850 4.8 67.7 1.0
C18 A:FDH1101 4.8 95.9 1.0
N13 A:FDH1101 4.9 95.1 1.0
N7 A:FDH1101 4.9 0.7 1.0
N21 A:FDH1101 5.0 94.2 1.0

Reference:

G.Ouvry, L.Clary, L.Tomas, M.Aurelly, L.Bonnary, E.Borde, C.Bouix-Peter, L.Chantalat, C.Defoin-Platel, S.Deret, M.Forissier, C.S.Harris, T.Isabet, L.Lamy, A.P.Luzy, J.Pascau, C.Soulet, A.Taddei, N.Taquet, E.Thoreau, E.Varvier, E.Vial, L.F.Hennequin. Impact of Minor Structural Modifications on Properties of A Series of Mtor Inhibitors. Acs Med.Chem.Lett. V. 10 1561 2019.
ISSN: ISSN 1948-5875
PubMed: 31749911
DOI: 10.1021/ACSMEDCHEMLETT.9B00401
Page generated: Sun Jul 28 00:14:58 2024

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