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: Thu Aug 1 09:24:03 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy