Fluorine in PDB 6nfz: Crystal Structure of Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State.

All present enzymatic activity of Crystal Structure of Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State.:
2.7.11.1;

The structure of Crystal Structure of Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State., PDB code: 6nfz was solved by E.Johnson, M.Mctigue, C.N.Cronin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.52 / 2.97
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	149.932, 149.932, 156.754, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State. (pdb code 6nfz). 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 Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State., PDB code: 6nfz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State.


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 Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:49.9 occ:1.00 F29 A:B49401 0.0 49.9 1.0 C15 A:B49401 1.3 47.0 1.0 C5 A:B49401 2.4 47.1 1.0 C7 A:B49401 2.4 48.2 1.0 H5 A:B49401 2.6 56.5 1.0 H7 A:B49401 2.6 57.9 1.0 HE1 A:MET91 3.5 74.3 1.0 HB1 A:ALA154 3.5 49.8 1.0 HB2 A:ASP155 3.5 55.0 1.0 H A:ASP155 3.6 51.2 1.0 C6 A:B49401 3.7 48.5 1.0 C17 A:B49401 3.7 51.6 1.0 HE3 A:MET91 3.9 74.3 1.0 OG1 A:THR27 3.9 87.0 1.0 HA A:ASP155 3.9 53.8 1.0 HG1 A:THR27 3.9 0.4 1.0 N A:ASP155 4.1 42.7 1.0 CE A:MET91 4.1 61.9 1.0 HG21 A:THR27 4.1 0.0 1.0 HB A:THR27 4.2 0.5 1.0 HG21 A:VAL31 4.2 84.8 1.0 C16 A:B49401 4.2 50.0 1.0 HG22 A:VAL31 4.3 84.8 1.0 CB A:ASP155 4.3 45.9 1.0 CA A:ASP155 4.3 44.8 1.0 CB A:ALA154 4.3 41.5 1.0 HB3 A:ALA154 4.3 49.8 1.0 HD11 A:LEU144 4.3 51.1 1.0 H6 A:B49401 4.5 58.2 1.0 CB A:THR27 4.5 91.2 1.0 CG2 A:VAL31 4.6 70.6 1.0 HG23 A:VAL31 4.7 84.8 1.0 CG2 A:THR27 4.7 88.4 1.0 OD1 A:ASP155 4.8 61.2 1.0 HB2 A:ALA154 4.9 49.8 1.0 HE2 A:MET91 4.9 74.3 1.0 CG A:ASP155 4.9 55.2 1.0 SD A:MET91 4.9 57.4 1.0 C A:ALA154 5.0 39.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State.


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 Diphosphorylated HPK1 Kinase Domain in Complex with Sunitinib in the Active State. within 5.0Å range: probe atom residue distance (Å) B Occ B:F9001 b:50.8 occ:1.00 F29 B:B499001 0.0 50.8 1.0 C15 B:B499001 1.3 45.0 1.0 HZ1 B:LYS46 1.9 67.0 1.0 C7 B:B499001 2.4 40.4 1.0 C5 B:B499001 2.4 45.7 1.0 H7 B:B499001 2.6 48.5 1.0 H5 B:B499001 2.6 54.9 1.0 NZ B:LYS46 2.7 55.8 1.0 HE3 B:LYS46 2.8 70.4 1.0 HZ2 B:LYS46 2.9 67.0 1.0 CE B:LYS46 3.2 58.7 1.0 HB1 B:ALA154 3.2 46.8 1.0 HE1 B:MET91 3.3 49.1 1.0 HZ3 B:LYS46 3.4 67.0 1.0 HE2 B:LYS46 3.4 70.4 1.0 H B:ASP155 3.6 53.9 1.0 C6 B:B499001 3.7 42.6 1.0 C17 B:B499001 3.7 40.8 1.0 OD2 B:ASP155 3.9 57.2 1.0 HE3 B:MET91 4.0 49.1 1.0 CE B:MET91 4.1 40.9 1.0 CB B:ALA154 4.1 39.0 1.0 CG B:ASP155 4.2 58.4 1.0 C16 B:B499001 4.2 41.4 1.0 OD1 B:ASP155 4.2 65.8 1.0 N B:ASP155 4.2 44.9 1.0 HA B:ASP155 4.4 53.3 1.0 HB3 B:ALA154 4.4 46.8 1.0 HG21 B:VAL31 4.4 73.1 1.0 HD11 B:LEU144 4.4 45.8 1.0 H6 B:B499001 4.5 51.1 1.0 HB2 B:ALA154 4.5 46.8 1.0 CD B:LYS46 4.6 56.9 1.0 HB2 B:LYS46 4.7 61.4 1.0 HG11 B:VAL31 4.7 60.1 1.0 HD2 B:LYS46 4.7 68.2 1.0 CA B:ASP155 4.8 44.4 1.0 HE2 B:MET91 4.8 49.1 1.0 SD B:MET91 5.0 44.3 1.0

E.Johnson, M.Mctigue, R.A.Gallego, T.W.Johnson, S.Timofeevski, M.Maestre, T.S.Fisher, R.Kania, S.Sawasdikosol, S.Burakoff, C.N.Cronin. Multiple Conformational States of the HPK1 Kinase Domain in Complex with Sunitinib Reveal the Structural Changes Accompanying HPK1 Trans-Regulation. J.Biol.Chem. V. 294 9029 2019.
ISSN: ESSN 1083-351X
PubMed: 31018963
DOI: 10.1074/JBC.AC119.007466