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Fluorine in PDB 5jhb: Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3

Enzymatic activity of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3

All present enzymatic activity of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3:
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 PIKIN3, PDB code: 5jhb 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) 62.08 / 2.48
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.530, 67.600, 106.550, 90.00, 96.23, 90.00
R / Rfree (%) 23.1 / 27.7

Other elements in 5jhb:

The structure of Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3 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 PIKIN3 (pdb code 5jhb). 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 PIKIN3, PDB code: 5jhb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5jhb

Go back to Fluorine Binding Sites List in 5jhb
Fluorine binding site 1 out of 3 in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3


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 PIKIN3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:84.3
occ:1.00
FAB A:6K51201 0.0 84.3 1.0
CAG A:6K51201 1.3 77.1 1.0
FAK A:6K51201 2.1 82.2 1.0
FAF A:6K51201 2.1 77.9 1.0
CAH A:6K51201 2.4 72.0 1.0
HAC1 A:6K51201 2.4 80.5 1.0
CAC A:6K51201 2.7 67.0 1.0
CD A:LYS833 3.3 80.3 1.0
NZ A:LYS833 3.4 0.6 1.0
CG A:LYS833 3.7 81.7 1.0
CAI A:6K51201 3.7 67.3 1.0
CE A:LYS833 3.8 94.9 1.0
CB A:LYS833 3.9 64.7 1.0
CB A:PRO810 4.0 75.0 1.0
CAD A:6K51201 4.2 69.4 1.0
CG A:PRO810 4.3 79.5 1.0
OD1 A:ASP836 4.3 90.5 1.0
NAL A:6K51201 4.4 70.0 1.0
CAM A:6K51201 4.4 79.1 1.0
CG2 A:ILE831 4.7 59.9 1.0
CAJ A:6K51201 4.7 73.7 1.0
NAE A:6K51201 5.0 71.4 1.0

Fluorine binding site 2 out of 3 in 5jhb

Go back to Fluorine Binding Sites List in 5jhb
Fluorine binding site 2 out of 3 in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3


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 PIKIN3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:77.9
occ:1.00
FAF A:6K51201 0.0 77.9 1.0
CAG A:6K51201 1.3 77.1 1.0
FAK A:6K51201 2.1 82.2 1.0
FAB A:6K51201 2.1 84.3 1.0
CAH A:6K51201 2.4 72.0 1.0
NAL A:6K51201 2.8 70.0 1.0
CAI A:6K51201 2.9 67.3 1.0
CAM A:6K51201 2.9 79.1 1.0
CAC A:6K51201 3.6 67.0 1.0
CAO A:6K51201 3.7 71.5 1.0
CG2 A:ILE831 3.8 59.9 1.0
HAC1 A:6K51201 3.9 80.5 1.0
NAN A:6K51201 3.9 87.6 1.0
CD1 A:ILE831 3.9 51.9 1.0
CAJ A:6K51201 4.2 73.7 1.0
CB A:PRO810 4.2 75.0 1.0
HAV1 A:6K51201 4.3 0.8 1.0
CG A:PRO810 4.4 79.5 1.0
NAU A:6K51201 4.5 79.8 1.0
NAP A:6K51201 4.5 73.9 1.0
CAQ A:6K51201 4.6 76.2 1.0
CAV A:6K51201 4.7 84.0 1.0
HAV2 A:6K51201 4.7 0.8 1.0
CAD A:6K51201 4.8 69.4 1.0
CB A:ILE831 4.8 63.3 1.0
SD A:MET804 4.8 0.8 1.0
CG1 A:ILE831 4.9 63.2 1.0
CD1 A:ILE879 5.0 53.1 1.0
NAE A:6K51201 5.0 71.4 1.0

Fluorine binding site 3 out of 3 in 5jhb

Go back to Fluorine Binding Sites List in 5jhb
Fluorine binding site 3 out of 3 in the Structure of Phosphoinositide 3-Kinase Gamma (PI3K) Bound to the Potent Inhibitor PIKIN3


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 PIKIN3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:82.2
occ:1.00
FAK A:6K51201 0.0 82.2 1.0
CAG A:6K51201 1.4 77.1 1.0
FAB A:6K51201 2.1 84.3 1.0
FAF A:6K51201 2.1 77.9 1.0
CAH A:6K51201 2.4 72.0 1.0
NAL A:6K51201 3.0 70.0 1.0
CAI A:6K51201 3.2 67.3 1.0
CAC A:6K51201 3.3 67.0 1.0
O A:HOH1329 3.5 87.4 1.0
HAC1 A:6K51201 3.5 80.5 1.0
CAM A:6K51201 3.5 79.1 1.0
HAV1 A:6K51201 4.1 0.8 1.0
CAO A:6K51201 4.1 71.5 1.0
NZ A:LYS833 4.2 0.6 1.0
OG A:SER806 4.4 0.8 1.0
CAJ A:6K51201 4.4 73.7 1.0
OD2 A:ASP964 4.5 91.6 1.0
CG A:PRO810 4.6 79.5 1.0
NAU A:6K51201 4.6 79.8 1.0
CB A:SER806 4.6 0.3 1.0
CAD A:6K51201 4.6 69.4 1.0
CAV A:6K51201 4.7 84.0 1.0
NAN A:6K51201 4.9 87.6 1.0
CB A:PRO810 4.9 75.0 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: Tue Jul 15 04:22:40 2025

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