Fluorine in PDB 7rn6: High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594

All present enzymatic activity of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594:
2.7.10.2;

The structure of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594, PDB code: 7rn6 was solved by M.R.Karim, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.08 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.338, 69.54, 50.733, 90, 98.81, 90
R / Rfree (%)	18.9 / 21.4

The binding sites of Fluorine atom in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594 (pdb code 7rn6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594, PDB code: 7rn6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:19.8 occ:1.00 F1 A:0461201 0.0 19.8 1.0 C2 A:0461201 1.3 18.2 1.0 F3 A:0461201 2.1 19.4 1.0 F4 A:0461201 2.2 18.2 1.0 C5 A:0461201 2.3 15.7 1.0 C6 A:0461201 3.1 18.3 1.0 CD2 A:HIS974 3.2 17.6 1.0 C51 A:0461201 3.2 19.1 1.0 NE2 A:HIS974 3.3 18.3 1.0 C12 A:0461201 3.3 19.1 1.0 O A:GLY993 3.6 16.7 1.0 C A:GLY993 3.7 17.8 1.0 CG2 A:ILE992 3.7 18.8 1.0 CA A:GLY993 3.9 18.4 1.0 CD1 A:LEU967 4.0 16.6 0.3 CG A:HIS974 4.3 14.8 1.0 C7 A:0461201 4.3 20.0 1.0 N A:GLY993 4.3 15.8 1.0 N A:ASP994 4.3 20.6 1.0 C65 A:0461201 4.3 15.7 1.0 N54 A:0461201 4.4 17.1 1.0 CB A:ASP994 4.4 22.1 1.0 CE1 A:HIS974 4.4 17.5 1.0 O A:ILE992 4.5 18.6 1.0 C A:ILE992 4.5 18.2 1.0 C11 A:0461201 4.5 18.4 1.0 CD2 A:LEU967 4.7 17.1 0.7 CB A:ILE992 4.8 14.2 1.0 CD1 A:LEU967 4.9 17.1 0.7 C9 A:0461201 4.9 21.0 1.0 ND1 A:HIS974 4.9 16.7 1.0 CD2 A:LEU967 5.0 18.4 0.3 CA A:ASP994 5.0 21.7 1.0

Fluorine binding site 2 out of 3 in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:19.4 occ:1.00 F3 A:0461201 0.0 19.4 1.0 C2 A:0461201 1.3 18.2 1.0 F4 A:0461201 2.1 18.2 1.0 F1 A:0461201 2.1 19.8 1.0 C5 A:0461201 2.3 15.7 1.0 C51 A:0461201 2.8 19.1 1.0 C6 A:0461201 2.9 18.3 1.0 CD1 A:LEU905 3.2 18.7 1.0 C12 A:0461201 3.5 19.1 1.0 CD2 A:LEU967 3.6 18.4 0.3 CD1 A:LEU967 3.6 17.1 0.7 CD1 A:LEU967 3.8 16.6 0.3 CG A:LEU967 4.2 15.1 0.3 C7 A:0461201 4.2 20.0 1.0 CG2 A:ILE910 4.2 21.0 1.0 N54 A:0461201 4.3 17.1 1.0 CD2 A:LEU967 4.6 17.1 0.7 C11 A:0461201 4.6 18.4 1.0 CD1 A:ILE910 4.6 22.3 1.0 CG A:LEU905 4.7 19.0 1.0 CG A:LEU967 4.7 15.4 0.7 CG2 A:ILE901 4.9 19.8 1.0 CD2 A:HIS974 4.9 17.6 1.0 C55 A:0461201 4.9 15.6 1.0 C65 A:0461201 4.9 15.7 1.0 C9 A:0461201 5.0 21.0 1.0

Fluorine binding site 3 out of 3 in the High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:18.2 occ:1.00 F4 A:0461201 0.0 18.2 1.0 C2 A:0461201 1.4 18.2 1.0 F3 A:0461201 2.1 19.4 1.0 F1 A:0461201 2.2 19.8 1.0 C5 A:0461201 2.4 15.7 1.0 C12 A:0461201 2.7 19.1 1.0 O A:ILE992 3.2 18.6 1.0 CA A:GLY993 3.4 18.4 1.0 CG2 A:ILE910 3.6 21.0 1.0 C6 A:0461201 3.7 18.3 1.0 CG2 A:VAL911 3.7 20.5 1.0 C A:ILE992 3.8 18.2 1.0 N A:GLY993 4.0 15.8 1.0 C A:GLY993 4.1 17.8 1.0 C11 A:0461201 4.1 18.4 1.0 C51 A:0461201 4.4 19.1 1.0 CG2 A:ILE992 4.4 18.8 1.0 O17 A:0461201 4.4 16.3 1.0 CD1 A:LEU905 4.5 18.7 1.0 CD1 A:ILE910 4.5 22.3 1.0 O A:GLY993 4.5 16.7 1.0 N A:ASP994 4.6 20.6 1.0 N A:VAL911 4.6 16.8 1.0 CD2 A:LEU902 4.7 20.7 1.0 CB A:ILE910 4.8 16.9 1.0 C7 A:0461201 4.8 20.0 1.0 CB A:ILE992 4.8 14.2 1.0 CA A:ILE992 4.9 16.3 1.0 C9 A:0461201 5.0 21.0 1.0 CB A:VAL911 5.0 17.0 1.0

M.R.Karim, E.Schonbrunn. High-Resolution Crystal Structure of Human JAK2 Kinase Domain (JH1) Bound to Type-II Inhibitor BBT594 To Be Published.