Fluorine in PDB 5kz7: MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One

All present enzymatic activity of MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One:
2.7.11.1; 2.7.11.26;

The structure of MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One, PDB code: 5kz7 was solved by H.P.Su, S.K.Munshi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.53 / 3.20
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	119.350, 119.350, 98.738, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / 29.3

The binding sites of Fluorine atom in the MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One (pdb code 5kz7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One, PDB code: 5kz7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:54.4 occ:1.00 F A:6Z2401 0.0 54.4 1.0 C21 A:6Z2401 1.4 54.0 1.0 C20 A:6Z2401 2.4 53.9 1.0 C22 A:6Z2401 2.4 54.1 1.0 CG A:GLU136 3.6 65.8 1.0 C19 A:6Z2401 3.7 53.7 1.0 C23 A:6Z2401 3.7 53.9 1.0 C A:GLU179 3.7 0.6 1.0 O A:GLU179 3.8 0.7 1.0 CD A:GLU136 4.0 66.9 1.0 CD2 A:LEU182 4.1 79.2 1.0 N A:ASN180 4.1 94.9 1.0 C18 A:6Z2401 4.2 53.5 1.0 CA A:GLU179 4.2 0.0 1.0 O A:LEU181 4.3 84.5 1.0 OE1 A:GLU136 4.4 66.9 1.0 CB A:GLU136 4.4 65.3 1.0 OE2 A:GLU136 4.5 67.3 1.0 CA A:ASN180 4.6 94.5 1.0 CG A:LEU182 4.6 78.8 1.0 CB A:GLU179 4.7 41.2 1.0 C A:ASN180 4.8 94.0 1.0 N A:LEU181 4.8 86.0 1.0 CA A:GLU136 4.8 65.4 1.0 C A:LEU181 5.0 84.6 1.0

Fluorine binding site 2 out of 2 in the MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of MARK2 Complex with 7-[(1S)-1-(4-Fluorophenyl)Ethyl]-5,5-Dimethyl-2-(3- Pyridylamino)Pyrrolo[2,3-D]Pyrimidin-6-One within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:63.7 occ:1.00 F B:6Z2401 0.0 63.7 1.0 C21 B:6Z2401 1.3 64.1 1.0 C22 B:6Z2401 2.3 64.3 1.0 C20 B:6Z2401 2.4 64.3 1.0 O B:GLU179 2.5 80.9 1.0 CG B:GLU136 3.3 98.7 1.0 C23 B:6Z2401 3.6 64.2 1.0 C19 B:6Z2401 3.6 64.2 1.0 C B:GLU179 3.7 80.7 1.0 CD B:GLU136 3.7 0.0 1.0 O B:ASN180 3.8 73.4 1.0 CD2 B:LEU182 4.0 59.2 1.0 CB B:GLU136 4.1 97.3 1.0 C18 B:6Z2401 4.1 64.0 1.0 OE1 B:GLU136 4.1 0.7 1.0 C B:ASN180 4.1 73.2 1.0 CA B:ASN180 4.2 73.9 1.0 OE2 B:GLU136 4.3 0.1 1.0 O B:LEU181 4.3 64.7 1.0 N B:ASN180 4.4 74.7 1.0 CA B:GLU136 4.6 97.3 1.0 CG B:LEU182 4.6 58.9 1.0 CA B:GLU179 4.8 81.2 1.0 N B:LEU181 5.0 66.5 1.0

J.D.Katz, A.Haidle, K.K.Childers, A.A.Zabierek, J.P.Jewell, Y.Hou, M.D.Altman, A.Szewczak, D.Chen, A.Harsch, M.Hayashi, L.Warren, M.Hutton, H.Nuthall, H.P.Su, S.Munshi, M.G.Stanton, I.W.Davies, B.Munoz, A.Northrup. Structure Guided Design of A Series of Selective Pyrrolopyrimidinone Mark Inhibitors. Bioorg. Med. Chem. Lett. V. 27 114 2017.
ISSN: ESSN 1464-3405
PubMed: 27816515
DOI: 10.1016/J.BMCL.2016.08.068