Fluorine in PDB 6oyt: ASK1 Kinase Domain in Complex with Gs-4997

All present enzymatic activity of ASK1 Kinase Domain in Complex with Gs-4997:
2.7.11.25;

The structure of ASK1 Kinase Domain in Complex with Gs-4997, PDB code: 6oyt was solved by D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.13 / 2.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	86.510, 73.590, 95.140, 90.00, 97.77, 90.00
R / Rfree (%)	23.2 / 29

The binding sites of Fluorine atom in the ASK1 Kinase Domain in Complex with Gs-4997 (pdb code 6oyt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the ASK1 Kinase Domain in Complex with Gs-4997, PDB code: 6oyt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the ASK1 Kinase Domain in Complex with Gs-4997


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ASK1 Kinase Domain in Complex with Gs-4997 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:39.9 occ:1.00 F1 A:NJV1001 0.0 39.9 1.0 C1 A:NJV1001 1.3 38.8 1.0 NE A:NJV1001 2.2 41.0 1.0 C6 A:NJV1001 2.3 37.5 1.0 CG A:NJV1001 2.4 39.3 1.0 CD A:NJV1001 2.8 40.1 1.0 O A:LEU686 3.0 56.8 1.0 CZ A:NJV1001 3.3 42.7 1.0 CB A:LEU686 3.4 51.3 1.0 NH1 A:NJV1001 3.5 43.9 1.0 C A:LEU686 3.6 56.5 1.0 C A:NJV1001 3.6 36.7 1.0 CB A:NJV1001 3.6 38.6 1.0 C23 A:NJV1001 3.8 46.1 1.0 O1 A:NJV1001 4.0 39.9 1.0 CA A:LEU686 4.0 53.5 1.0 CA A:NJV1001 4.1 36.9 1.0 CD2 A:LEU810 4.3 54.8 1.0 N A:GLY687 4.4 59.2 1.0 CG A:LEU686 4.4 47.4 1.0 C24 A:NJV1001 4.5 46.8 1.0 C19 A:NJV1001 4.5 43.9 1.0 CD1 A:LEU686 4.6 45.6 1.0 CD2 A:LEU686 4.7 46.8 1.0 CA A:GLY687 4.7 64.9 1.0 C22 A:NJV1001 4.7 46.8 1.0 C7 A:NJV1001 4.8 35.8 1.0 C16 A:NJV1001 4.9 44.0 1.0

Fluorine binding site 2 out of 4 in the ASK1 Kinase Domain in Complex with Gs-4997


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ASK1 Kinase Domain in Complex with Gs-4997 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:45.6 occ:1.00 F1 B:NJV1001 0.0 45.6 1.0 C1 B:NJV1001 1.3 44.8 1.0 NE B:NJV1001 2.3 47.0 1.0 C6 B:NJV1001 2.3 44.0 1.0 CG B:NJV1001 2.4 44.9 1.0 CD B:NJV1001 2.8 46.4 1.0 O B:LEU686 2.9 59.0 1.0 CZ B:NJV1001 3.4 47.9 1.0 CB B:LEU686 3.4 54.2 1.0 C B:LEU686 3.6 58.3 1.0 C B:NJV1001 3.6 43.5 1.0 CB B:NJV1001 3.6 44.0 1.0 NH1 B:NJV1001 3.7 48.8 1.0 C23 B:NJV1001 3.9 48.4 1.0 CA B:LEU686 4.0 56.1 1.0 O1 B:NJV1001 4.0 47.0 1.0 CA B:NJV1001 4.1 43.6 1.0 N B:GLY687 4.5 58.4 1.0 CG B:LEU686 4.5 53.3 1.0 C19 B:NJV1001 4.7 48.8 1.0 CD2 B:LEU810 4.7 41.8 1.0 C24 B:NJV1001 4.7 49.0 1.0 CD2 B:LEU686 4.8 52.3 1.0 C7 B:NJV1001 4.8 42.5 1.0 CD1 B:LEU686 4.8 52.2 1.0 CA B:GLY687 4.8 58.8 1.0 C22 B:NJV1001 4.9 47.8 1.0

Fluorine binding site 3 out of 4 in the ASK1 Kinase Domain in Complex with Gs-4997


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of ASK1 Kinase Domain in Complex with Gs-4997 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1001 b:40.4 occ:1.00 F1 C:NJV1001 0.0 40.4 1.0 C1 C:NJV1001 1.3 40.0 1.0 NE C:NJV1001 2.3 42.3 1.0 C6 C:NJV1001 2.3 39.5 1.0 CG C:NJV1001 2.4 40.3 1.0 CD C:NJV1001 2.8 41.2 1.0 O C:LEU686 2.9 60.9 1.0 CB C:LEU686 3.3 54.3 1.0 CZ C:NJV1001 3.4 42.7 1.0 C C:LEU686 3.5 61.7 1.0 C C:NJV1001 3.6 38.8 1.0 CB C:NJV1001 3.6 39.3 1.0 NH1 C:NJV1001 3.7 43.5 1.0 CA C:LEU686 3.9 58.5 1.0 C23 C:NJV1001 3.9 45.8 1.0 O1 C:NJV1001 4.0 41.3 1.0 CA C:NJV1001 4.1 39.1 1.0 CG C:LEU686 4.3 53.0 1.0 N C:GLY687 4.3 65.9 1.0 CD2 C:LEU810 4.5 37.0 1.0 CD1 C:LEU686 4.6 51.3 1.0 CD2 C:LEU686 4.6 52.6 1.0 C19 C:NJV1001 4.6 42.8 1.0 C24 C:NJV1001 4.7 47.2 1.0 CA C:GLY687 4.8 69.3 1.0 C7 C:NJV1001 4.8 38.1 1.0 C22 C:NJV1001 4.9 46.4 1.0 C16 C:NJV1001 5.0 43.5 1.0

Fluorine binding site 4 out of 4 in the ASK1 Kinase Domain in Complex with Gs-4997


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of ASK1 Kinase Domain in Complex with Gs-4997 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1002 b:35.5 occ:1.00 F1 D:NJV1002 0.0 35.5 1.0 C1 D:NJV1002 1.3 33.9 1.0 NE D:NJV1002 2.3 34.8 1.0 C6 D:NJV1002 2.3 32.2 1.0 CG D:NJV1002 2.4 33.3 1.0 O D:LEU686 2.8 45.9 1.0 CD D:NJV1002 2.8 33.8 1.0 C D:LEU686 3.4 46.1 1.0 CB D:LEU686 3.4 42.7 1.0 CZ D:NJV1002 3.4 35.5 1.0 C D:NJV1002 3.6 30.9 1.0 CB D:NJV1002 3.6 32.4 1.0 NH1 D:NJV1002 3.7 35.5 1.0 C23 D:NJV1002 3.9 33.7 1.0 CA D:LEU686 3.9 45.8 1.0 O1 D:NJV1002 4.0 33.4 1.0 CA D:NJV1002 4.1 31.5 1.0 N D:GLY687 4.3 47.1 1.0 CD2 D:LEU810 4.3 34.9 1.0 CG D:LEU686 4.5 42.6 1.0 C24 D:NJV1002 4.6 34.2 1.0 CA D:GLY687 4.6 47.7 1.0 C19 D:NJV1002 4.7 36.0 1.0 CD2 D:LEU686 4.7 43.9 1.0 C7 D:NJV1002 4.8 29.9 1.0 C22 D:NJV1002 4.8 35.8 1.0 CD1 D:LEU686 4.9 41.4 1.0

M.K.Himmelbauer, Z.Xin, J.H.Jones, I.Enyedy, K.King, D.J.Marcotte, P.Murugan, J.C.Santoro, T.Hesson, K.Spilker, J.L.Johnson, M.J.Luzzio, R.Gilfillan, F.G.De Turiso. Rational Design and Optimization of A Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31710475
DOI: 10.1021/ACS.JMEDCHEM.9B01206