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Fluorine in PDB 3vap: Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity

Enzymatic activity of Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity

All present enzymatic activity of Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity:
2.7.11.1;

Protein crystallography data

The structure of Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity, PDB code: 3vap was solved by M.E.Voss, M.P.Rainka, M.Fleming, L.H.Peterson, D.B.Belanger, M.A.Siddiqui, A.Hruza, J.Voigt, A.D.Basso, K.Gray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.90 / 2.66
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 83.329, 83.329, 157.700, 90.00, 90.00, 120.00
R / Rfree (%) 20.2 / 24.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity (pdb code 3vap). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity, PDB code: 3vap:

Fluorine binding site 1 out of 1 in 3vap

Go back to Fluorine Binding Sites List in 3vap
Fluorine binding site 1 out of 1 in the Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off Target Kinase Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:79.4
occ:1.00
 F39 A:0FY1 0.0 79.4 1.0
C38 A:0FY1 1.4 74.2 1.0
C37 A:0FY1 2.3 70.1 1.0
H37 A:0FY1 2.5 69.7 1.0
C33 A:0FY1 2.5 73.8 1.0
H32 A:0FY1 2.6 73.3 1.0
OD1 A:ASP274 2.8 86.8 1.0
N32 A:0FY1 3.0 73.8 1.0
N36 A:0FY1 3.5 72.0 1.0
CG A:ASP274 3.6 84.5 1.0
C34 A:0FY1 3.8 75.0 1.0
HZ3 A:LYS162 4.0 83.9 1.0
HG2 A:LYS143 4.1 0.9 1.0
HE3 A:LYS143 4.2 0.0 1.0
HB3 A:ASP274 4.2 72.2 1.0
C35 A:0FY1 4.2 74.7 1.0
HE2 A:LYS143 4.2 0.5 1.0
OD2 A:ASP274 4.3 93.0 1.0
H36 A:0FY1 4.3 72.0 1.0
C30 A:0FY1 4.3 76.2 1.0
HD2 A:PHE144 4.4 0.2 1.0
CB A:ASP274 4.5 70.3 1.0
OD1 A:ASN261 4.5 70.0 1.0
CE A:LYS143 4.7 0.9 1.0
HE2 A:PHE144 4.7 0.6 1.0
H34 A:0FY1 4.7 74.6 1.0
HB2 A:ASP274 4.7 69.3 1.0
HD3 A:LYS162 4.8 88.1 1.0
HG3 A:LYS143 4.9 0.5 1.0
HH2 A:TRP277 4.9 0.3 1.0
H291 A:0FY1 4.9 81.3 1.0
NZ A:LYS162 4.9 84.2 1.0
HZ1 A:LYS162 4.9 83.5 1.0
H A:LYS143 4.9 95.4 1.0
CG A:LYS143 5.0 0.0 1.0

Reference:

M.E.Voss, M.P.Rainka, M.Fleming, L.H.Peterson, D.B.Belanger, M.A.Siddiqui, A.Hruza, J.Voigt, K.Gray, A.D.Basso. Synthesis and Sar Studies of Imidazo-[1,2-A]-Pyrazine Aurora Kinase Inhibitors with Improved Off-Target Kinase Selectivity. Bioorg.Med.Chem.Lett. V. 22 3544 2012.
ISSN: ISSN 0960-894X
PubMed: 22503250
DOI: 10.1016/J.BMCL.2012.03.051
Page generated: Sun Dec 13 11:56:57 2020

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