Atomistry » Fluorine » PDB 5fd2-5g3j » 5fi4
Atomistry »
  Fluorine »
    PDB 5fd2-5g3j »
      5fi4 »

Fluorine in PDB 5fi4: Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model

Enzymatic activity of Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model

All present enzymatic activity of Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model, PDB code: 5fi4 was solved by R.A.Elling, M.S.Knapp, W.Han, L.M.Daniel, Y.Xy, M.T.Burger, Z.Ni, A.Smith, J.Lan, T.Williams, J.Verhagen, K.Huh, H.Merritt, J.Chan, S.Kaufman, C.F.Voliva, S.Pecchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.56 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 105.200, 105.320, 134.390, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model (pdb code 5fi4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model, PDB code: 5fi4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5fi4

Go back to Fluorine Binding Sites List in 5fi4
Fluorine binding site 1 out of 3 in the Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:53.8
occ:1.00
F24 A:5XV1102 0.0 53.8 1.0
C22 A:5XV1102 1.4 53.0 1.0
F25 A:5XV1102 2.2 54.5 1.0
F26 A:5XV1102 2.2 56.3 1.0
C21 A:5XV1102 2.4 47.6 1.0
H40 A:5XV1102 2.7 39.9 1.0
O27 A:5XV1102 2.7 42.6 1.0
C23 A:5XV1102 3.0 42.5 1.0
H39 A:5XV1102 3.3 48.5 1.0
H41 A:5XV1102 3.3 40.4 1.0
CD A:LYS802 3.4 51.1 1.0
NZ A:LYS802 3.6 68.9 1.0
CG A:PRO778 3.7 38.8 1.0
C16 A:5XV1102 3.8 41.0 1.0
H37 A:5XV1102 3.9 41.5 1.0
H42 A:5XV1102 4.0 41.2 1.0
OG A:SER774 4.0 60.3 1.0
CE A:LYS802 4.1 59.9 1.0
CB A:SER774 4.1 49.8 1.0
N20 A:5XV1102 4.4 42.0 1.0
CB A:PRO778 4.4 34.9 1.0
C17 A:5XV1102 4.6 40.7 1.0
CG A:LYS802 4.6 42.5 1.0
N15 A:5XV1102 4.7 41.5 1.0
CD A:PRO778 5.0 34.8 1.0

Fluorine binding site 2 out of 3 in 5fi4

Go back to Fluorine Binding Sites List in 5fi4
Fluorine binding site 2 out of 3 in the Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:54.5
occ:1.00
F25 A:5XV1102 0.0 54.5 1.0
C22 A:5XV1102 1.4 53.0 1.0
F26 A:5XV1102 2.2 56.3 1.0
F24 A:5XV1102 2.2 53.8 1.0
C21 A:5XV1102 2.4 47.6 1.0
H39 A:5XV1102 2.5 48.5 1.0
O27 A:5XV1102 2.9 42.6 1.0
CG2 A:ILE800 3.3 28.5 1.0
C16 A:5XV1102 3.4 41.0 1.0
N15 A:5XV1102 3.6 41.5 1.0
C23 A:5XV1102 3.7 42.5 1.0
CD1 A:ILE800 3.9 38.5 1.0
H41 A:5XV1102 4.0 40.4 1.0
H40 A:5XV1102 4.1 39.9 1.0
CB A:PRO778 4.1 34.9 1.0
CD A:LYS802 4.2 51.1 1.0
CG A:PRO778 4.2 38.8 1.0
CD1 A:ILE848 4.2 31.4 1.0
CE A:MET772 4.2 39.4 1.0
CB A:ILE800 4.3 29.8 1.0
C17 A:5XV1102 4.4 40.7 1.0
SD A:MET772 4.4 43.5 1.0
CG1 A:ILE800 4.5 31.0 1.0
H42 A:5XV1102 4.6 41.2 1.0
C11 A:5XV1102 4.7 36.9 1.0
NZ A:LYS802 4.7 68.9 1.0
H37 A:5XV1102 4.7 41.5 1.0
N20 A:5XV1102 4.8 42.0 1.0

Fluorine binding site 3 out of 3 in 5fi4

Go back to Fluorine Binding Sites List in 5fi4
Fluorine binding site 3 out of 3 in the Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:56.3
occ:1.00
F26 A:5XV1102 0.0 56.3 1.0
C22 A:5XV1102 1.3 53.0 1.0
F25 A:5XV1102 2.2 54.5 1.0
F24 A:5XV1102 2.2 53.8 1.0
C21 A:5XV1102 2.3 47.6 1.0
H41 A:5XV1102 2.4 40.4 1.0
H39 A:5XV1102 2.6 48.5 1.0
C23 A:5XV1102 2.7 42.5 1.0
OG A:SER774 3.0 60.3 1.0
H40 A:5XV1102 3.2 39.9 1.0
CE A:MET772 3.2 39.4 1.0
CG A:PRO778 3.5 38.8 1.0
O27 A:5XV1102 3.5 42.6 1.0
H42 A:5XV1102 3.7 41.2 1.0
SD A:MET772 3.7 43.5 1.0
CB A:SER774 3.8 49.8 1.0
CB A:PRO778 3.9 34.9 1.0
CB A:MET772 4.5 35.5 1.0
CD A:PRO778 4.5 34.8 1.0
C16 A:5XV1102 4.5 41.0 1.0
CG2 A:ILE800 4.7 28.5 1.0
N15 A:5XV1102 4.8 41.5 1.0
CG A:MET772 4.8 38.9 1.0

Reference:

W.Han, D.L.Menezes, Y.Xu, M.S.Knapp, R.Elling, M.T.Burger, Z.J.Ni, A.Smith, J.Lan, T.E.Williams, J.Verhagen, K.Huh, H.Merritt, J.Chan, S.Kaufman, C.F.Voliva, S.Pecchi. Discovery of Imidazo[1,2-A]-Pyridine Inhibitors of Pan-PI3 Kinases That Are Efficacious in A Mouse Xenograft Model. Bioorg.Med.Chem.Lett. V. 26 742 2016.
ISSN: ESSN 1464-3405
PubMed: 26774655
DOI: 10.1016/J.BMCL.2016.01.003
Page generated: Sun Dec 13 12:22:30 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy