Fluorine in PDB 4bzo: Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor

All present enzymatic activity of Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor:
2.7.11.1;

The structure of Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor, PDB code: 4bzo was solved by E.Casale, F.Casuscelli, E.Ardini, N.Avanzi, G.Cervi, M.D'anello, D.Donati, D.Faiardi, R.D.Ferguson, G.Fogliatto, A.Galvani, A.Marsiglio, D.G.Mirizzi, M.Montemartini, C.Orrenius, G.Papeo, C.Piutti, B.Salom, E.R.Felder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.932, 97.932, 81.431, 90.00, 90.00, 120.00
R / Rfree (%)	18.141 / 21.643

The binding sites of Fluorine atom in the Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor (pdb code 4bzo). 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 Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor, PDB code: 4bzo:

Fluorine binding site 1 out of 1 in the Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PIM1 in Complex with A Pyrrolo- Pyrazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1306 b:24.1 occ:1.00 F18 A:6761306 0.0 24.1 1.0 C16 A:6761306 1.3 20.9 1.0 N17 A:6761306 2.3 20.5 1.0 C14 A:6761306 2.4 20.0 1.0 C28 A:6761306 3.5 23.1 1.0 CG A:ARG122 3.5 24.7 1.0 CD A:ARG122 3.6 24.8 1.0 C15 A:6761306 3.6 19.5 1.0 CD1 A:LEU44 3.6 26.3 1.0 C12 A:6761306 3.6 19.1 1.0 C27 A:6761306 3.6 23.9 1.0 O A:HOH2015 3.9 28.6 1.0 CG1 A:VAL126 4.0 27.1 1.0 C13 A:6761306 4.1 19.5 1.0 CB A:ARG122 4.3 25.0 1.0 CD1 A:LEU174 4.4 18.8 1.0 C29 A:6761306 4.5 21.7 1.0 CB A:ALA65 4.6 21.4 1.0 O A:HOH2032 4.7 27.6 1.0 C26 A:6761306 4.7 22.5 1.0 CA A:ARG122 4.8 25.5 1.0 O A:PRO123 4.9 25.3 1.0 C3 A:6761306 4.9 19.1 1.0 CD A:PRO123 4.9 27.9 1.0 CG A:LEU44 5.0 26.4 1.0

F.Casuscelli, E.Ardini, N.Avanzi, E.Casale, G.Cervi, M.D'anello, D.Donati, D.Faiardi, R.D.Ferguson, G.Fogliatto, A.Galvani, A.Marsiglio, D.G.Mirizzi, M.Montemartini, C.Orrenius, G.Papeo, C.Piutti, B.Salom, E.R.Felder. Discovery and Optimization of Pyrrolo[1,2-A]Pyrazinones Leads to Novel and Selective Inhibitors of Pim Kinases. Bioorg.Med.Chem. V. 21 7364 2013.
ISSN: ISSN 0968-0896
PubMed: 24139169
DOI: 10.1016/J.BMC.2013.09.054