Fluorine in PDB 7zun: Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound

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

The structure of Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound, PDB code: 7zun was solved by E.Casale, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.66 / 2.50
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	95.09, 95.09, 80.181, 90, 90, 120
R / Rfree (%)	17.4 / 23.5

The binding sites of Fluorine atom in the Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound (pdb code 7zun). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound, PDB code: 7zun:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound


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 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.7 occ:1.00 F24 A:JYO401 0.0 48.7 1.0 C21 A:JYO401 1.3 47.3 1.0 F23 A:JYO401 2.1 54.8 1.0 F22 A:JYO401 2.1 46.4 1.0 O20 A:JYO401 2.2 43.9 1.0 HD2 A:ARG122 2.8 55.2 1.0 HG12 A:VAL126 2.9 45.4 1.0 HG3 A:ARG122 3.0 53.0 1.0 HD3 A:ARG122 3.3 55.2 1.0 HD21 A:LEU44 3.3 60.4 1.0 HD13 A:LEU44 3.4 59.8 1.0 CD A:ARG122 3.4 55.9 1.0 C18 A:JYO401 3.5 40.9 1.0 CG A:ARG122 3.6 52.5 1.0 CG1 A:VAL126 3.7 46.4 1.0 HG13 A:VAL126 3.8 45.4 1.0 O A:HOH502 4.0 42.1 1.0 H19 A:JYO401 4.1 40.6 1.0 HD22 A:LEU44 4.1 60.4 1.0 CD2 A:LEU44 4.1 60.6 1.0 HG2 A:ARG122 4.1 53.0 1.0 HD12 A:LEU44 4.1 59.8 1.0 CD1 A:LEU44 4.1 59.8 1.0 HG11 A:VAL126 4.2 45.4 1.0 HG22 A:VAL126 4.2 43.6 1.0 C19 A:JYO401 4.2 41.3 1.0 H17 A:JYO401 4.3 41.3 1.0 C17 A:JYO401 4.3 42.0 1.0 HH11 A:ARG122 4.5 53.0 1.0 CG A:LEU44 4.7 60.0 1.0 HB3 A:LEU44 4.7 58.3 1.0 NE A:ARG122 4.7 56.5 1.0 HD13 A:LEU174 4.8 36.7 1.0 HB2 A:ALA65 4.8 45.8 1.0 CG2 A:VAL126 4.8 43.6 1.0 CB A:VAL126 4.8 43.6 1.0 HD23 A:LEU44 4.9 60.4 1.0 CB A:ARG122 4.9 51.6 1.0 HB2 A:ARG122 4.9 50.3 1.0 HD11 A:LEU44 4.9 59.8 1.0 HG21 A:VAL126 4.9 43.5 1.0 O A:PRO123 5.0 39.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:46.4 occ:1.00 F22 A:JYO401 0.0 46.4 1.0 C21 A:JYO401 1.3 47.3 1.0 F24 A:JYO401 2.1 48.7 1.0 F23 A:JYO401 2.2 54.8 1.0 O20 A:JYO401 2.2 43.9 1.0 H19 A:JYO401 2.7 40.6 1.0 C18 A:JYO401 2.8 40.9 1.0 C19 A:JYO401 3.0 41.3 1.0 H27 A:JYO401 3.2 42.3 1.0 C27 A:JYO401 3.2 43.0 1.0 HD22 A:LEU174 3.5 36.5 1.0 C26 A:JYO401 3.5 41.8 1.0 HD21 A:LEU174 3.5 36.4 1.0 HD13 A:LEU44 3.7 59.8 1.0 H26 A:JYO401 3.7 42.3 1.0 C28 A:JYO401 3.8 41.2 1.0 HD12 A:LEU174 3.8 36.7 1.0 HD13 A:LEU174 3.8 36.7 1.0 C17 A:JYO401 3.9 42.0 1.0 CD2 A:LEU174 4.0 36.6 1.0 HG12 A:VAL126 4.0 45.4 1.0 H28 A:JYO401 4.1 41.9 1.0 HD21 A:LEU44 4.2 60.4 1.0 C10 A:JYO401 4.2 39.0 1.0 HG22 A:VAL126 4.2 43.6 1.0 CD1 A:LEU174 4.2 37.0 1.0 C25 A:JYO401 4.2 42.9 1.0 H17 A:JYO401 4.3 41.3 1.0 HG13 A:VAL126 4.4 45.4 1.0 HG3 A:ARG122 4.4 53.0 1.0 C29 A:JYO401 4.5 42.0 1.0 HB3 A:LEU44 4.5 58.3 1.0 CG1 A:VAL126 4.6 46.4 1.0 HG21 A:VAL126 4.6 43.5 1.0 C30 A:JYO401 4.6 45.0 1.0 CD1 A:LEU44 4.6 59.8 1.0 HD23 A:LEU174 4.7 36.4 1.0 CG A:LEU174 4.8 36.1 1.0 HD3 A:ARG122 4.8 55.2 1.0 HD2 A:ARG122 4.8 55.2 1.0 CG2 A:VAL126 4.9 43.6 1.0 C16 A:JYO401 4.9 40.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PIM1 in Complex with A Pyrrolo-Pyrazinone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:54.8 occ:1.00 F23 A:JYO401 0.0 54.8 1.0 C21 A:JYO401 1.3 47.3 1.0 F24 A:JYO401 2.1 48.7 1.0 F22 A:JYO401 2.2 46.4 1.0 O20 A:JYO401 2.2 43.9 1.0 HG22 A:VAL126 2.5 43.6 1.0 HG12 A:VAL126 2.7 45.4 1.0 HD13 A:LEU174 2.7 36.7 1.0 HG3 A:ARG122 2.9 53.0 1.0 C18 A:JYO401 2.9 40.9 1.0 H17 A:JYO401 3.2 41.3 1.0 C17 A:JYO401 3.3 42.0 1.0 CG2 A:VAL126 3.4 43.6 1.0 HD2 A:PRO123 3.4 44.8 1.0 CG1 A:VAL126 3.5 46.4 1.0 HD12 A:LEU174 3.5 36.7 1.0 HD21 A:LEU174 3.5 36.4 1.0 CD1 A:LEU174 3.5 37.0 1.0 HG21 A:VAL126 3.5 43.5 1.0 HG13 A:VAL126 3.6 45.4 1.0 CG A:ARG122 3.8 52.5 1.0 C19 A:JYO401 3.9 41.3 1.0 CB A:VAL126 3.9 43.6 1.0 HD22 A:LEU174 4.1 36.5 1.0 HA A:ARG122 4.1 46.4 1.0 HG23 A:VAL126 4.1 43.5 1.0 HD2 A:ARG122 4.1 55.2 1.0 CD2 A:LEU174 4.1 36.6 1.0 H19 A:JYO401 4.1 40.6 1.0 HB A:VAL126 4.2 43.8 1.0 HD11 A:LEU174 4.2 36.8 1.0 HD3 A:ARG122 4.2 55.2 1.0 HG11 A:VAL126 4.3 45.4 1.0 HG2 A:ARG122 4.3 53.0 1.0 CD A:ARG122 4.3 55.9 1.0 CD A:PRO123 4.4 44.0 1.0 CG A:LEU174 4.4 36.1 1.0 O A:PRO123 4.4 39.4 1.0 C16 A:JYO401 4.5 40.5 1.0 HB3 A:LEU174 4.5 34.2 1.0 O A:HOH502 4.7 42.1 1.0 CB A:ARG122 4.7 51.6 1.0 CA A:ARG122 4.8 45.5 1.0 HD3 A:PRO123 4.8 44.8 1.0 HB2 A:ARG122 4.8 50.3 1.0 HD13 A:LEU44 4.8 59.8 1.0 N A:PRO123 4.9 44.8 1.0 H27 A:JYO401 4.9 42.3 1.0 C10 A:JYO401 4.9 39.0 1.0

F.Casuscelli, E.Ardini, N.Avanzi, A.Badari, E.Casale, T.Disingrini, D.Donati, A.Ermoli, E.R.Felder, A.Galvani, A.Isacchi, M.Menichincheri, M.Montemartini, C.Orrenius, C.Piutti, B.Salom, G.Papeo. Stereoselective Synthesis of 3,4-Dihydropyrrolo[1,2-A]Pyrazin-1(2H)-One Derivatives As Pim Kinase Inhibitors Inspired From Marine Alkaloids. Chirality V. 34 1437 2022.
ISSN: ISSN 1520-636X
PubMed: 35959859
DOI: 10.1002/CHIR.23501