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Fluorine in PDB 5jha: Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2

Enzymatic activity of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2

All present enzymatic activity of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2, PDB code: 5jha was solved by J.E.Burke, A.J.Inglis, R.L.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.51 / 2.51
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 144.560, 68.040, 106.730, 90.00, 95.36, 90.00
R / Rfree (%) 20.2 / 24.6

Other elements in 5jha:

The structure of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2 (pdb code 5jha). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2, PDB code: 5jha:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5jha

Go back to Fluorine Binding Sites List in 5jha
Fluorine binding site 1 out of 3 in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:81.7
occ:1.00
FAB A:6K71201 0.0 81.7 1.0
CAG A:6K71201 1.3 88.8 1.0
FAF A:6K71201 2.2 91.5 1.0
FAK A:6K71201 2.2 93.7 1.0
CAH A:6K71201 2.4 88.5 1.0
C6 A:6K71201 2.8 86.5 1.0
N1 A:6K71201 2.9 87.0 1.0
CAI A:6K71201 2.9 85.2 1.0
CG2 A:ILE831 3.5 52.2 1.0
CAC A:6K71201 3.6 87.3 1.0
C5 A:6K71201 3.7 87.7 1.0
CE A:MET804 3.7 0.4 1.0
C2 A:6K71201 3.7 91.5 1.0
CD1 A:ILE831 3.8 51.1 1.0
HAC A:6K71201 3.8 0.8 1.0
H5 A:6K71201 4.1 0.2 1.0
HAZ2 A:6K71201 4.2 0.0 1.0
CG A:PRO810 4.2 87.8 1.0
CAJ A:6K71201 4.3 81.4 1.0
N3 A:6K71201 4.4 89.5 1.0
C4 A:6K71201 4.4 84.1 1.0
CD1 A:ILE879 4.4 72.5 1.0
NAU A:6K71201 4.5 99.2 1.0
CB A:PRO810 4.5 84.0 1.0
SD A:MET804 4.6 0.1 1.0
CB A:ILE831 4.6 61.0 1.0
CG1 A:ILE831 4.7 59.5 1.0
CAD A:6K71201 4.7 84.3 1.0
CAZ A:6K71201 4.7 0.8 1.0
HAJ A:6K71201 4.9 97.7 1.0
NAE A:6K71201 5.0 77.6 1.0

Fluorine binding site 2 out of 3 in 5jha

Go back to Fluorine Binding Sites List in 5jha
Fluorine binding site 2 out of 3 in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:91.5
occ:1.00
FAF A:6K71201 0.0 91.5 1.0
CAG A:6K71201 1.3 88.8 1.0
FAB A:6K71201 2.2 81.7 1.0
FAK A:6K71201 2.2 93.7 1.0
CAH A:6K71201 2.3 88.5 1.0
HAC A:6K71201 2.3 0.8 1.0
CAC A:6K71201 2.6 87.3 1.0
CD A:LYS833 3.0 84.3 1.0
CG A:LYS833 3.5 77.3 1.0
CE A:LYS833 3.5 94.0 1.0
CB A:LYS833 3.6 69.8 1.0
CAI A:6K71201 3.6 85.2 1.0
NZ A:LYS833 3.6 0.8 1.0
CG A:PRO810 3.9 87.8 1.0
CB A:PRO810 4.0 84.0 1.0
CAD A:6K71201 4.0 84.3 1.0
C6 A:6K71201 4.3 86.5 1.0
CG2 A:ILE831 4.4 52.2 1.0
OD2 A:ASP836 4.4 88.6 1.0
CD1 A:ILE879 4.5 72.5 1.0
N1 A:6K71201 4.5 87.0 1.0
CAJ A:6K71201 4.7 81.4 1.0
NAE A:6K71201 4.8 77.6 1.0
CE A:MET804 4.9 0.4 1.0
NAA A:6K71201 4.9 82.1 1.0
H5T A:6K71201 4.9 98.5 1.0
CD A:PRO810 5.0 97.7 1.0
OG A:SER806 5.0 0.8 1.0
CA A:LYS833 5.0 71.6 1.0

Fluorine binding site 3 out of 3 in 5jha

Go back to Fluorine Binding Sites List in 5jha
Fluorine binding site 3 out of 3 in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:93.7
occ:1.00
FAK A:6K71201 0.0 93.7 1.0
CAG A:6K71201 1.3 88.8 1.0
FAF A:6K71201 2.2 91.5 1.0
FAB A:6K71201 2.2 81.7 1.0
CAH A:6K71201 2.3 88.5 1.0
N1 A:6K71201 3.0 87.0 1.0
CAI A:6K71201 3.1 85.2 1.0
CAC A:6K71201 3.2 87.3 1.0
HAC A:6K71201 3.4 0.8 1.0
HAZ2 A:6K71201 3.4 0.0 1.0
C6 A:6K71201 3.4 86.5 1.0
O A:HOH1367 3.5 92.4 1.0
OG A:SER806 3.8 0.8 1.0
CAZ A:6K71201 4.0 0.8 1.0
C2 A:6K71201 4.0 91.5 1.0
HAZ1 A:6K71201 4.1 0.0 1.0
NZ A:LYS833 4.2 0.8 1.0
CB A:SER806 4.3 0.2 1.0
NAU A:6K71201 4.3 99.2 1.0
CAJ A:6K71201 4.4 81.4 1.0
CAD A:6K71201 4.4 84.3 1.0
CG A:PRO810 4.5 87.8 1.0
CE A:LYS833 4.7 94.0 1.0
C5 A:6K71201 4.7 87.7 1.0
CD A:LYS833 4.8 84.3 1.0
NAE A:6K71201 4.9 77.6 1.0
OD2 A:ASP964 5.0 85.9 1.0

Reference:

T.Bohnacker, A.E.Prota, F.Beaufils, J.E.Burke, A.Melone, A.J.Inglis, D.Rageot, A.M.Sele, V.Cmiljanovic, N.Cmiljanovic, K.Bargsten, A.Aher, A.Akhmanova, J.F.Diaz, D.Fabbro, M.Zvelebil, R.L.Williams, M.O.Steinmetz, M.P.Wymann. Deconvolution of Buparlisib'S Mechanism of Action Defines Specific PI3K and Tubulin Inhibitors For Therapeutic Intervention. Nat Commun V. 8 14683 2017.
ISSN: ESSN 2041-1723
PubMed: 28276440
DOI: 10.1038/NCOMMS14683
Page generated: Thu Aug 1 10:31:50 2024

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