Fluorine in PDB 7teu: Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1

All present enzymatic activity of Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1:
2.7.10.2;

The structure of Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1, PDB code: 7teu was solved by S.R.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.68 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.472, 69.358, 51.509, 90, 99.26, 90
R / Rfree (%)	19.4 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1 (pdb code 7teu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1, PDB code: 7teu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1


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 JH1 with Type II Inhibitor Yliu-04-105-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:16.9 occ:1.00 F40 A:I6C1201 0.0 16.9 1.0 C39 A:I6C1201 1.3 16.6 1.0 F41 A:I6C1201 2.2 17.2 1.0 F42 A:I6C1201 2.2 17.1 1.0 C10 A:I6C1201 2.4 12.9 1.0 C11 A:I6C1201 2.8 12.7 1.0 C09 A:I6C1201 3.6 14.3 1.0 CG2 A:ILE910 3.8 13.8 1.0 CD1 A:LEU905 3.8 18.3 1.0 O A:ILE992 3.8 10.9 1.0 CG2 A:VAL911 3.9 12.3 1.0 CD2 A:LEU902 4.0 16.7 1.0 CA A:GLY993 4.0 10.9 1.0 C12 A:I6C1201 4.2 12.7 1.0 C A:GLY993 4.5 10.2 1.0 C A:ILE992 4.5 9.9 1.0 N A:GLY993 4.7 9.6 1.0 O15 A:I6C1201 4.7 13.2 1.0 C08 A:I6C1201 4.8 15.6 1.0 N A:ASP994 4.9 11.4 1.0 O A:GLY993 4.9 10.3 1.0 C38 A:I6C1201 5.0 13.7 1.0 N A:VAL911 5.0 11.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1


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 JH1 with Type II Inhibitor Yliu-04-105-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:17.2 occ:1.00 F41 A:I6C1201 0.0 17.2 1.0 C39 A:I6C1201 1.4 16.6 1.0 F40 A:I6C1201 2.2 16.9 1.0 F42 A:I6C1201 2.2 17.1 1.0 C10 A:I6C1201 2.4 12.9 1.0 C11 A:I6C1201 3.1 12.7 1.0 NE2 A:HIS974 3.2 11.2 1.0 C A:GLY993 3.2 10.2 1.0 O A:GLY993 3.2 10.3 1.0 C09 A:I6C1201 3.3 14.3 1.0 CD2 A:HIS974 3.4 11.2 1.0 CA A:GLY993 3.4 10.9 1.0 N A:ASP994 3.8 11.4 1.0 CB A:ASP994 3.9 12.2 1.0 CG2 A:ILE992 4.0 11.1 1.0 N A:GLY993 4.0 9.6 1.0 O A:ILE992 4.1 10.9 1.0 C A:ILE992 4.2 9.9 1.0 CE1 A:HIS974 4.3 11.3 1.0 C12 A:I6C1201 4.3 12.7 1.0 O A:HOH1337 4.4 14.6 1.0 CA A:ASP994 4.5 11.5 1.0 C08 A:I6C1201 4.5 15.6 1.0 CG A:HIS974 4.6 10.8 1.0 CE2 A:TYR972 4.9 14.2 1.0 CD1 A:LEU967 4.9 11.7 1.0 O15 A:I6C1201 4.9 13.2 1.0 C38 A:I6C1201 4.9 13.7 1.0 CB A:ILE992 4.9 9.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of JAK2 JH1 with Type II Inhibitor Yliu-04-105-1


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 JH1 with Type II Inhibitor Yliu-04-105-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:17.1 occ:1.00 F42 A:I6C1201 0.0 17.1 1.0 C39 A:I6C1201 1.4 16.6 1.0 F40 A:I6C1201 2.2 16.9 1.0 F41 A:I6C1201 2.2 17.2 1.0 C10 A:I6C1201 2.4 12.9 1.0 C09 A:I6C1201 2.8 14.3 1.0 CE2 A:TYR972 3.4 14.2 1.0 C11 A:I6C1201 3.6 12.7 1.0 CD1 A:LEU905 3.7 18.3 1.0 CD2 A:TYR972 4.0 13.9 1.0 CZ A:TYR972 4.0 13.9 1.0 C08 A:I6C1201 4.2 15.6 1.0 OH A:TYR972 4.2 14.9 1.0 CD2 A:LEU967 4.2 11.6 1.0 CD2 A:HIS974 4.3 11.2 1.0 CD1 A:LEU967 4.4 11.7 1.0 O A:HOH1337 4.4 14.6 1.0 CG2 A:ILE901 4.6 16.7 1.0 NE2 A:HIS974 4.7 11.2 1.0 C12 A:I6C1201 4.8 12.7 1.0 CG A:TYR972 4.9 13.0 1.0 CE1 A:TYR972 5.0 16.0 1.0 C38 A:I6C1201 5.0 13.7 1.0 CG A:LEU967 5.0 9.8 1.0

M.L.Arwood, Y.Liu, S.K.Harkins, D.M.Weinstock, L.Yang, K.E.Stevenson, O.D.Plana, J.Dong, H.Cirka, K.L.Jones, A.T.Virtanen, D.G.Gupta, A.Ceas, B.Lawney, A.Yoda, C.Leahy, M.Hao, Z.He, H.G.Choi, Y.Wang, O.Silvennoinen, S.R.Hubbard, T.Zhang, N.S.Gray, L.S.Li. New Scaffolds For Type II JAK2 Inhibitors Overcome the Acquired G993A Resistance Mutation. Cell Chem Biol 2023.
ISSN: ESSN 2451-9456
PubMed: 37290440
DOI: 10.1016/J.CHEMBIOL.2023.05.007