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Fluorine in PDB 4k18: Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide

Enzymatic activity of Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide

All present enzymatic activity of Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide:
2.7.11.1;

Protein crystallography data

The structure of Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide, PDB code: 4k18 was solved by J.M.Murray, H.Wallweber, M.Steffek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.37 / 2.05
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 95.545, 95.545, 80.060, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 22

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide (pdb code 4k18). 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 Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide, PDB code: 4k18:

Fluorine binding site 1 out of 1 in 4k18

Go back to Fluorine Binding Sites List in 4k18
Fluorine binding site 1 out of 1 in the Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Pim-1 Kinase Bound to 5-(4-Cyanobenzyl)-N-(4- Fluorophenyl)-7-Hydroxypyrazolo[1,5-A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:47.2
occ:1.00
 F26 A:1OB402 0.0 47.2 1.0
C23 A:1OB402 1.3 39.8 1.0
C24 A:1OB402 2.4 41.8 1.0
C22 A:1OB402 2.4 42.0 1.0
CG A:ARG122 3.2 44.2 1.0
CD A:PRO123 3.4 44.3 1.0
CA A:ARG122 3.5 36.5 1.0
C21 A:1OB402 3.6 39.6 1.0
C25 A:1OB402 3.6 38.7 1.0
CB A:ARG122 3.7 39.0 1.0
CG1 A:VAL126 3.8 40.7 1.0
N A:PRO123 3.9 44.9 1.0
CD1 A:LEU174 3.9 43.0 1.0
CD A:ARG122 4.0 43.5 1.0
C A:ARG122 4.1 47.6 1.0
C20 A:1OB402 4.1 36.6 1.0
O A:PRO123 4.1 38.2 1.0
O A:GLU121 4.3 35.5 1.0
CG2 A:VAL126 4.4 51.0 1.0
CB A:VAL126 4.4 42.8 1.0
O A:HOH605 4.6 46.3 1.0
O A:HOH564 4.6 49.5 1.0
CG A:PRO123 4.7 43.9 1.0
N A:ARG122 4.7 38.8 1.0
CB A:ALA65 4.8 42.1 1.0
C A:GLU121 4.9 37.9 1.0
CA A:PRO123 5.0 43.8 1.0

Reference:

X.Wang, S.Magnuson, R.Pastor, E.Fan, H.Hu, V.Tsui, W.Deng, J.Murray, M.Steffek, H.Wallweber, J.Moffat, J.Drummond, G.Chan, E.Harstad, A.J.Ebens. Discovery of Novel Pyrazolo[1,5-A]Pyrimidines As Potent Pan-Pim Inhibitors By Structure- and Property-Based Drug Design. Bioorg.Med.Chem.Lett. V. 23 3149 2013.
ISSN: ISSN 0960-894X
PubMed: 23623490
DOI: 10.1016/J.BMCL.2013.04.020
Page generated: Thu Aug 1 03:04:39 2024

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