Fluorine in PDB 4n70: PIM1 Complexed with A Pyridylcarboxamide

All present enzymatic activity of PIM1 Complexed with A Pyridylcarboxamide:
2.7.11.1;

The structure of PIM1 Complexed with A Pyridylcarboxamide, PDB code: 4n70 was solved by C.R.Bellamacina, V.Le, W.Shu, M.T.Burger, D.Bussiere, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.41 / 2.10
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.950, 97.950, 81.080, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 20.8

The binding sites of Fluorine atom in the PIM1 Complexed with A Pyridylcarboxamide (pdb code 4n70). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the PIM1 Complexed with A Pyridylcarboxamide, PDB code: 4n70:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the PIM1 Complexed with A Pyridylcarboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PIM1 Complexed with A Pyridylcarboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.7 occ:1.00 F24 A:2HX401 0.0 29.7 1.0 C20 A:2HX401 1.4 27.7 1.0 C21 A:2HX401 2.4 24.8 1.0 C19 A:2HX401 2.4 27.7 1.0 F32 A:2HX401 2.7 31.9 1.0 C23 A:2HX401 2.8 30.0 1.0 C26 A:2HX401 3.0 30.4 1.0 CD2 A:LEU174 3.4 29.1 1.0 CG A:ARG122 3.6 33.3 1.0 CD A:PRO123 3.6 37.3 1.0 N22 A:2HX401 3.6 24.1 1.0 C18 A:2HX401 3.7 28.0 1.0 CA A:ARG122 3.7 32.4 1.0 CB A:ARG122 3.8 34.3 1.0 C30 A:2HX401 3.9 31.4 1.0 C16 A:2HX401 4.1 28.6 1.0 CG2 A:VAL126 4.1 34.1 1.0 N A:PRO123 4.2 37.9 1.0 CG1 A:VAL126 4.2 34.9 1.0 O A:GLU121 4.2 28.5 1.0 C27 A:2HX401 4.2 30.9 1.0 CD A:ARG122 4.3 33.1 1.0 C A:ARG122 4.3 34.1 1.0 O A:PRO123 4.5 34.1 1.0 F31 A:2HX401 4.6 30.7 1.0 CB A:VAL126 4.6 31.6 1.0 CB A:ALA65 4.7 24.3 1.0 CG A:PRO123 4.7 32.9 1.0 C29 A:2HX401 4.8 32.4 1.0 CG A:LEU174 4.8 32.2 1.0 N A:ARG122 4.8 31.2 1.0 CD1 A:ILE104 4.9 37.6 1.0 C A:GLU121 4.9 33.2 1.0

Fluorine binding site 2 out of 3 in the PIM1 Complexed with A Pyridylcarboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PIM1 Complexed with A Pyridylcarboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.7 occ:1.00 F31 A:2HX401 0.0 30.7 1.0 C30 A:2HX401 1.3 31.4 1.0 C29 A:2HX401 2.4 32.4 1.0 C23 A:2HX401 2.4 30.0 1.0 C21 A:2HX401 2.9 24.8 1.0 N22 A:2HX401 3.0 24.1 1.0 C1 A:2HX401 3.4 29.8 1.0 CD1 A:ILE185 3.5 21.9 1.0 CD2 A:LEU174 3.5 29.1 1.0 O33 A:2HX401 3.6 25.6 1.0 C26 A:2HX401 3.7 30.4 1.0 C28 A:2HX401 3.7 34.0 1.0 CB A:LEU174 3.8 28.1 1.0 C6 A:2HX401 3.8 25.5 1.0 C5 A:2HX401 3.9 19.6 1.0 C20 A:2HX401 4.0 27.7 1.0 C16 A:2HX401 4.2 28.6 1.0 C27 A:2HX401 4.2 30.9 1.0 CB A:ASP128 4.3 22.6 1.0 C14 A:2HX401 4.3 29.9 1.0 CG A:LEU174 4.3 32.2 1.0 C2 A:2HX401 4.4 24.5 1.0 N13 A:2HX401 4.4 24.2 1.0 N3 A:2HX401 4.5 26.6 1.0 F24 A:2HX401 4.6 29.7 1.0 F32 A:2HX401 4.8 31.9 1.0 C4 A:2HX401 4.8 22.7 1.0 C15 A:2HX401 4.8 27.0 1.0 CA A:ASP128 4.8 28.5 1.0 CG1 A:ILE185 4.8 23.6 1.0 N25 A:2HX401 4.9 21.2 1.0 N A:ASP128 4.9 25.5 1.0 CA A:LEU174 5.0 26.0 1.0 C19 A:2HX401 5.0 27.7 1.0

Fluorine binding site 3 out of 3 in the PIM1 Complexed with A Pyridylcarboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PIM1 Complexed with A Pyridylcarboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.9 occ:1.00 F32 A:2HX401 0.0 31.9 1.0 C26 A:2HX401 1.4 30.4 1.0 C23 A:2HX401 2.4 30.0 1.0 C27 A:2HX401 2.4 30.9 1.0 F24 A:2HX401 2.7 29.7 1.0 C21 A:2HX401 2.8 24.8 1.0 C20 A:2HX401 3.0 27.7 1.0 CD1 A:LEU44 3.3 34.4 1.0 CD A:ARG122 3.4 33.1 1.0 C30 A:2HX401 3.7 31.4 1.0 C28 A:2HX401 3.7 34.0 1.0 O A:HOH682 3.8 38.2 1.0 CG A:ARG122 3.8 33.3 1.0 N22 A:2HX401 3.9 24.1 1.0 C29 A:2HX401 4.0 32.4 1.0 C19 A:2HX401 4.1 27.7 1.0 CG1 A:VAL126 4.2 34.9 1.0 CB A:ALA65 4.4 24.3 1.0 CG A:LEU44 4.6 35.8 1.0 CB A:ARG122 4.6 34.3 1.0 C16 A:2HX401 4.7 28.6 1.0 F31 A:2HX401 4.8 30.7 1.0 O A:HOH547 4.8 37.1 1.0 NE A:ARG122 4.8 35.8 1.0 CD2 A:LEU44 4.9 40.2 1.0 C18 A:2HX401 4.9 28.0 1.0

M.T.Burger, W.Han, J.Lan, G.Nishiguchi, C.Bellamacina, M.Lindval, G.Atallah, Y.Ding, M.Mathur, C.Mcbride, E.L.Beans, K.Muller, V.Tamez, Y.Zhang, K.Huh, P.Feucht, T.Zavorotinskaya, Y.Dai, J.Holash, J.Castillo, J.Langowski, Y.Wang, M.Y.Chen, P.D.Garcia. Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-Pim Kinase Inhibitors. Acs Med Chem Lett V. 4 1193 2013.
ISSN: ISSN 1948-5875
PubMed: 24900629
DOI: 10.1021/ML400307J