Fluorine in PDB 5lck: A Clickable Covalent Erk 1/2 Inhibitor

All present enzymatic activity of A Clickable Covalent Erk 1/2 Inhibitor:
2.7.11.24;

The structure of A Clickable Covalent Erk 1/2 Inhibitor, PDB code: 5lck was solved by M.O'reilly, D.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.50 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.861, 70.909, 60.417, 90.00, 109.43, 90.00
R / Rfree (%)	16.4 / 21.2

The binding sites of Fluorine atom in the A Clickable Covalent Erk 1/2 Inhibitor (pdb code 5lck). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the A Clickable Covalent Erk 1/2 Inhibitor, PDB code: 5lck:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the A Clickable Covalent Erk 1/2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Clickable Covalent Erk 1/2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:42.1 occ:1.00 F28 A:6TT405 0.0 42.1 1.0 C27 A:6TT405 1.3 42.3 1.0 F29 A:6TT405 2.1 38.0 1.0 F30 A:6TT405 2.2 37.5 1.0 C12 A:6TT405 2.4 32.9 1.0 O A:HOH600 2.6 41.2 1.0 H39 A:6TT405 2.7 38.5 1.0 C13 A:6TT405 3.2 32.1 1.0 OE1 A:GLN105 3.2 24.9 1.0 N14 A:6TT405 3.2 38.6 1.0 C11 A:6TT405 3.4 29.6 1.0 H38 A:6TT405 3.5 28.5 1.0 CB A:ALA52 3.5 26.4 1.0 O A:HOH711 3.7 47.9 1.0 O23 A:6TT405 3.8 38.5 1.0 CD A:GLN105 4.1 23.6 1.0 CG1 A:VAL39 4.2 39.8 1.0 CB A:GLN105 4.2 20.8 1.0 N26 A:6TT405 4.4 33.0 1.0 C15 A:6TT405 4.5 44.4 1.0 N10 A:6TT405 4.5 30.3 1.0 H47 A:6TT405 4.7 31.5 1.0 CG A:GLN105 4.7 21.3 1.0 C A:ALA52 4.7 29.8 1.0 CA A:ALA52 4.7 25.8 1.0 C22 A:6TT405 4.8 38.5 1.0 C9 A:6TT405 4.9 30.3 1.0 H40 A:6TT405 5.0 44.5 1.0 O A:ALA52 5.0 27.2 1.0

Fluorine binding site 2 out of 3 in the A Clickable Covalent Erk 1/2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A Clickable Covalent Erk 1/2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:38.0 occ:1.00 F29 A:6TT405 0.0 38.0 1.0 C27 A:6TT405 1.3 42.3 1.0 F28 A:6TT405 2.1 42.1 1.0 F30 A:6TT405 2.1 37.5 1.0 C12 A:6TT405 2.4 32.9 1.0 H39 A:6TT405 2.5 38.5 1.0 H47 A:6TT405 2.7 31.5 1.0 O23 A:6TT405 2.8 38.5 1.0 O A:HOH711 2.9 47.9 1.0 N14 A:6TT405 3.0 38.6 1.0 C13 A:6TT405 3.1 32.1 1.0 CD1 A:LEU156 3.4 20.7 1.0 C22 A:6TT405 3.5 38.5 1.0 C11 A:6TT405 3.5 29.6 1.0 C25 A:6TT405 3.6 31.6 1.0 OE1 A:GLN105 3.6 24.9 1.0 H38 A:6TT405 3.7 28.5 1.0 H46 A:6TT405 3.8 30.5 1.0 C24 A:6TT405 4.1 40.2 1.0 N21 A:6TT405 4.3 40.7 1.0 C15 A:6TT405 4.3 44.4 1.0 N26 A:6TT405 4.3 33.0 1.0 CD A:GLN105 4.4 23.6 1.0 O A:HOH600 4.4 41.2 1.0 CG A:LEU156 4.5 21.4 1.0 CD2 A:LEU156 4.5 26.2 1.0 N10 A:6TT405 4.7 30.3 1.0 H45 A:6TT405 4.7 39.9 1.0 H44 A:6TT405 4.7 42.0 1.0 C20 A:6TT405 4.8 42.6 1.0 H49 A:6TT405 4.8 39.6 1.0 CB A:CYS166 4.8 17.1 1.0 NE2 A:GLN105 4.9 19.8 1.0 SG A:CYS166 4.9 21.1 1.0 CG1 A:ILE84 4.9 18.9 1.0 C9 A:6TT405 4.9 30.3 1.0 O A:HOH503 4.9 23.4 1.0 CB A:GLN105 5.0 20.8 1.0

Fluorine binding site 3 out of 3 in the A Clickable Covalent Erk 1/2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A Clickable Covalent Erk 1/2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:37.5 occ:1.00 F30 A:6TT405 0.0 37.5 1.0 C27 A:6TT405 1.3 42.3 1.0 F29 A:6TT405 2.1 38.0 1.0 F28 A:6TT405 2.2 42.1 1.0 H38 A:6TT405 2.3 28.5 1.0 C12 A:6TT405 2.4 32.9 1.0 C11 A:6TT405 2.7 29.6 1.0 CB A:GLN105 3.3 20.8 1.0 O A:ASP106 3.4 26.7 1.0 OE1 A:GLN105 3.4 24.9 1.0 C13 A:6TT405 3.7 32.1 1.0 CD A:GLN105 3.8 23.6 1.0 CD1 A:LEU156 3.8 20.7 1.0 CB A:ALA52 3.8 26.4 1.0 O A:HOH600 3.9 41.2 1.0 H39 A:6TT405 4.0 38.5 1.0 CG1 A:ILE84 4.0 18.9 1.0 N10 A:6TT405 4.0 30.3 1.0 CD1 A:ILE84 4.0 18.5 1.0 CG A:GLN105 4.1 21.3 1.0 O A:HOH711 4.3 47.9 1.0 N14 A:6TT405 4.3 38.6 1.0 C A:GLN105 4.5 28.3 1.0 CA A:GLN105 4.5 19.9 1.0 NE2 A:GLN105 4.5 19.8 1.0 H47 A:6TT405 4.5 31.5 1.0 C A:ASP106 4.6 29.4 1.0 O A:GLN105 4.7 29.1 1.0 N A:ASP106 4.8 24.8 1.0 N26 A:6TT405 4.8 33.0 1.0 C9 A:6TT405 4.8 30.3 1.0 O23 A:6TT405 4.9 38.5 1.0

H.Lebraud, D.J.Wright, C.E.East, F.P.Holding, M.O'reilly, T.D.Heightman. In-Gel Activity-Based Protein Profiling of A Clickable Covalent ERK1/2 Inhibitor. Mol Biosyst V. 12 2867 2016.
ISSN: ESSN 1742-2051
PubMed: 27385078
DOI: 10.1039/C6MB00367B