Fluorine in PDB 7pns: Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081

All present enzymatic activity of Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081:
2.7.11.11;

The structure of Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081, PDB code: 7pns was solved by S.Glinca, J.M.Mueller, M.Ruf, S.Merkl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.17 / 1.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.444, 73.122, 77.172, 90, 90, 90
R / Rfree (%)	17.4 / 20.2

The binding sites of Fluorine atom in the Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081 (pdb code 7pns). 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 Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081, PDB code: 7pns:

Fluorine binding site 1 out of 1 in the Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Protein Kinase A Catalytic Subunit in Complex with PKI5-24 and EN081 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:62.4 occ:1.00 F A:7W8402 0.0 62.4 1.0 C6 A:7W8402 1.4 61.3 1.0 C5 A:7W8402 2.3 61.6 1.0 C7 A:7W8402 2.4 58.5 1.0 C10 A:7W8402 2.8 51.5 1.0 C9 A:7W8402 2.9 53.2 1.0 OE2 A:GLU127 3.0 76.0 1.0 HA3 A:GLY50 3.4 51.2 1.0 C4 A:7W8402 3.6 61.6 1.0 C8 A:7W8402 3.6 60.0 1.0 O A:HOH584 3.7 53.2 1.0 O A:LEU49 3.7 42.4 1.0 CD A:GLU127 3.9 72.4 1.0 HH21 B:ARG18 3.9 43.8 0.4 HD1 A:PHE327 3.9 42.2 1.0 C11 A:7W8402 4.1 48.7 1.0 C3 A:7W8402 4.1 60.9 1.0 HG3 A:GLU127 4.2 72.6 1.0 NH2 B:ARG18 4.2 36.5 0.4 C17 A:7W8402 4.2 49.5 1.0 HE1 A:PHE327 4.2 40.6 1.0 CA A:GLY50 4.2 42.7 1.0 HA2 A:GLY50 4.4 51.2 1.0 HH A:TYR330 4.4 75.7 1.0 HE B:ARG18 4.5 44.4 0.4 CG A:GLU127 4.5 60.5 1.0 C A:LEU49 4.5 41.5 1.0 HH22 B:ARG18 4.5 43.8 0.4 HG2 A:GLU127 4.6 72.6 1.0 CD1 A:PHE327 4.7 35.2 1.0 CZ B:ARG18 4.7 37.1 0.4 OE1 A:GLU127 4.7 76.6 1.0 NE B:ARG18 4.7 37.0 0.4 N A:GLY50 4.8 41.4 1.0 CE1 A:PHE327 4.8 33.9 1.0 OH A:TYR330 4.9 63.1 1.0 HB3 A:LEU49 4.9 45.2 1.0 HE B:ARG18 4.9 45.6 0.6

J.Muller, R.Klein, O.Tarkhanova, A.Gryniukova, P.Borysko, S.Merkl, M.Ruf, A.Neumann, M.Gastreich, Y.S.Moroz, G.Klebe, S.Glinca. Magnet For the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem. V. 65 15663 2022.
ISSN: ISSN 0022-2623
PubMed: 36069712
DOI: 10.1021/ACS.JMEDCHEM.2C00813