Fluorine in PDB 6g3c: Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2

All present enzymatic activity of Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2:
2.7.10.2;

The structure of Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2, PDB code: 6g3c was solved by C.Dekker, A.Hinniger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.96 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.310, 56.270, 61.130, 90.01, 101.44, 108.44
R / Rfree (%)	19.5 / 22

The binding sites of Fluorine atom in the Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2 (pdb code 6g3c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2, PDB code: 6g3c:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2


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 JAK2-V617F Pseudokinase Domain in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:20.8 occ:1.00 F26 A:EKT901 0.0 20.8 1.0 C21 A:EKT901 1.3 16.3 1.0 C22 A:EKT901 2.4 14.6 1.0 C20 A:EKT901 2.4 14.4 1.0 O24 A:EKT901 2.8 16.4 1.0 O A:HOH1107 3.2 29.7 1.0 O A:HOH1063 3.2 36.0 1.0 O A:LYS630 3.5 17.8 1.0 C19 A:EKT901 3.6 14.4 1.0 C23 A:EKT901 3.6 13.5 1.0 C18 A:EKT901 4.1 12.4 1.0 C A:LYS630 4.4 17.7 1.0 CD2 A:LEU551 4.6 18.8 1.0 CZ A:PHE628 4.7 16.7 1.0 N25 A:EKT901 4.7 13.1 1.0 F27 A:EKT901 4.7 16.0 1.0 N A:GLY632 4.7 16.1 1.0 CA A:GLY632 4.8 16.2 1.0 O A:HOH1148 4.9 39.7 1.0 CA A:LYS630 4.9 14.7 1.0 O A:VAL629 4.9 16.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2


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 JAK2-V617F Pseudokinase Domain in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:16.0 occ:1.00 F27 A:EKT901 0.0 16.0 1.0 C19 A:EKT901 1.3 14.4 1.0 C20 A:EKT901 2.4 14.4 1.0 C18 A:EKT901 2.4 12.4 1.0 O24 A:EKT901 2.7 16.4 1.0 O A:HOH1018 3.2 24.4 1.0 O A:HOH1012 3.2 18.1 1.0 C10 A:EKT901 3.4 14.7 1.0 C12 A:EKT901 3.5 16.1 1.0 O A:LEU551 3.6 16.5 1.0 C21 A:EKT901 3.6 16.3 1.0 C23 A:EKT901 3.6 13.5 1.0 CB A:LEU551 3.7 11.5 1.0 C22 A:EKT901 4.1 14.6 1.0 C9 A:EKT901 4.2 10.8 1.0 C A:LEU551 4.2 16.3 1.0 CA A:LEU551 4.4 12.4 1.0 CG A:LEU551 4.4 15.9 1.0 CD2 A:LEU551 4.5 18.8 1.0 CD1 A:LEU551 4.5 15.0 1.0 O A:HOH1076 4.7 34.4 1.0 C11 A:EKT901 4.7 16.2 1.0 F26 A:EKT901 4.7 20.8 1.0 C8 A:EKT901 4.7 11.2 1.0 N25 A:EKT901 4.8 13.1 1.0 N3 A:EKT901 4.8 11.8 1.0 CA A:GLY632 5.0 16.2 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:22.5 occ:1.00 F26 B:EKT901 0.0 22.5 1.0 C21 B:EKT901 1.3 19.3 1.0 C22 B:EKT901 2.3 17.1 1.0 C20 B:EKT901 2.4 17.3 1.0 O24 B:EKT901 2.8 18.4 1.0 O B:HOH1027 3.0 31.2 1.0 O B:LYS630 3.5 23.9 1.0 C23 B:EKT901 3.6 16.4 1.0 C19 B:EKT901 3.7 17.0 1.0 C18 B:EKT901 4.1 14.2 1.0 C B:LYS630 4.3 23.2 1.0 CD2 B:LEU551 4.7 19.4 1.0 CZ B:PHE628 4.7 18.8 1.0 N B:GLY632 4.7 17.4 1.0 N25 B:EKT901 4.7 16.0 1.0 F27 B:EKT901 4.7 17.4 1.0 CA B:GLY632 4.8 16.2 1.0 O B:HOH1028 4.9 39.9 1.0 CA B:LYS630 4.9 20.6 1.0 O B:VAL629 4.9 20.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of JAK2-V617F Pseudokinase Domain in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:17.4 occ:1.00 F27 B:EKT901 0.0 17.4 1.0 C19 B:EKT901 1.3 17.0 1.0 C20 B:EKT901 2.4 17.3 1.0 C18 B:EKT901 2.4 14.2 1.0 O24 B:EKT901 2.8 18.4 1.0 O B:HOH1028 3.2 39.9 1.0 O B:HOH1014 3.3 20.7 1.0 O B:HOH1009 3.4 30.0 1.0 C10 B:EKT901 3.5 17.1 1.0 C12 B:EKT901 3.5 18.0 1.0 O B:LEU551 3.6 18.9 1.0 C21 B:EKT901 3.6 19.3 1.0 CB B:LEU551 3.7 12.9 1.0 C23 B:EKT901 3.7 16.4 1.0 C22 B:EKT901 4.1 17.1 1.0 C9 B:EKT901 4.1 13.0 1.0 C B:LEU551 4.2 18.0 1.0 CA B:LEU551 4.4 14.2 1.0 CG B:LEU551 4.4 17.6 1.0 CD2 B:LEU551 4.4 19.4 1.0 CD1 B:LEU551 4.5 16.9 1.0 C8 B:EKT901 4.7 13.1 1.0 F26 B:EKT901 4.7 22.5 1.0 C11 B:EKT901 4.8 21.2 1.0 N25 B:EKT901 4.8 16.0 1.0 N3 B:EKT901 4.9 13.6 1.0

R.Mcnally, Q.Li, K.Li, C.Dekker, E.Vangrevelinghe, M.Jones, P.Chene, R.Machauer, T.Radimerski, M.J.Eck. Discovery and Structural Characterization of Atp-Site Ligands For the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain. Acs Chem.Biol. V. 14 587 2019.
ISSN: ESSN 1554-8937
PubMed: 30763067
DOI: 10.1021/ACSCHEMBIO.8B00722