Fluorine in PDB 5vcw: Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib

All present enzymatic activity of Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib:
2.7.11.1;

The structure of Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib, PDB code: 5vcw was solved by J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.43 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.510, 112.900, 72.710, 90.00, 109.27, 90.00
R / Rfree (%)	19.6 / 24.6

The structure of Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib (pdb code 5vcw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib, PDB code: 5vcw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib


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 Human MYT1 Kinase Domain in Complex with Pelitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:58.0 occ:1.00 F01 A:93J401 0.0 58.0 1.0 C22 A:93J401 1.3 49.5 1.0 C21 A:93J401 2.3 51.7 1.0 C23 A:93J401 2.4 49.3 1.0 CL1 A:93J401 2.9 58.1 1.0 CE A:LYS139 3.1 50.5 1.0 CD A:LYS139 3.6 49.2 1.0 CB A:LYS139 3.6 43.6 1.0 C20 A:93J401 3.6 51.9 1.0 C24 A:93J401 3.6 48.5 1.0 OE2 A:GLU157 3.9 69.3 1.0 O A:HOH518 3.9 44.8 1.0 CD2 A:LEU185 4.0 58.1 1.0 C19 A:93J401 4.2 55.2 1.0 CB A:LEU185 4.2 54.8 1.0 CG A:LYS139 4.2 52.5 1.0 NZ A:LYS139 4.4 56.1 1.0 CG2 A:THR187 4.7 53.8 1.0 CG A:LEU185 4.7 53.2 1.0 CD A:GLU157 4.7 72.6 1.0 N04 A:93J401 4.9 43.1 1.0 CA A:LYS139 5.0 59.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human MYT1 Kinase Domain in Complex with Pelitinib


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 Human MYT1 Kinase Domain in Complex with Pelitinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:53.2 occ:1.00 F01 B:93J401 0.0 53.2 1.0 C22 B:93J401 1.3 53.6 1.0 C21 B:93J401 2.4 54.6 1.0 C23 B:93J401 2.4 49.8 1.0 CL1 B:93J401 2.9 62.0 1.0 CE B:LYS139 3.5 51.3 1.0 C20 B:93J401 3.6 46.0 1.0 C24 B:93J401 3.6 48.2 1.0 CB B:LYS139 3.7 44.8 1.0 CD B:LYS139 3.8 50.2 1.0 CD2 B:LEU185 4.1 42.9 1.0 CB B:LEU185 4.1 50.9 1.0 O B:HOH505 4.1 41.5 1.0 C19 B:93J401 4.2 49.0 1.0 CG B:LYS139 4.3 48.1 1.0 CG2 B:THR187 4.6 51.4 1.0 O B:HOH514 4.7 50.9 1.0 NZ B:LYS139 4.7 66.3 1.0 CG B:LEU185 4.7 58.8 1.0 O B:LEU185 4.9 56.8 1.0 N04 B:93J401 4.9 45.7 1.0 CA B:LYS139 5.0 57.1 1.0

J.Y.Zhu, R.A.Cuellar, N.Berndt, H.E.Lee, S.H.Olesen, M.P.Martin, J.T.Jensen, G.I.Georg, E.Schonbrunn. Structural Basis of Wee Kinases Functionality and Inactivation By Diverse Small Molecule Inhibitors. J. Med. Chem. V. 60 7863 2017.
ISSN: ISSN 1520-4804
PubMed: 28792760
DOI: 10.1021/ACS.JMEDCHEM.7B00996