Fluorine in PDB 3ugc: Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594

All present enzymatic activity of Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594:
2.7.10.2;

The structure of Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594, PDB code: 3ugc was solved by C.Scheufler, G.A.Tavares, P.W.Manley, C.Pissot-Soldermann, M.Kroemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.83 / 1.34
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.970, 69.390, 50.800, 90.00, 98.98, 90.00
R / Rfree (%)	17.6 / 18.9

The binding sites of Fluorine atom in the Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594 (pdb code 3ugc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594, PDB code: 3ugc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:11.1 occ:1.00 F1 A:0461201 0.0 11.1 1.0 C2 A:0461201 1.4 11.3 1.0 F3 A:0461201 2.1 12.1 1.0 F4 A:0461201 2.2 13.1 1.0 C5 A:0461201 2.3 10.4 1.0 C6 A:0461201 3.1 9.7 1.0 NE2 A:HIS974 3.2 10.8 1.0 C51 A:0461201 3.2 11.0 1.0 CD2 A:HIS974 3.3 11.0 1.0 C12 A:0461201 3.3 10.3 1.0 O A:GLY993 3.6 9.8 1.0 C A:GLY993 3.7 10.6 1.0 CG2 A:ILE992 3.7 11.0 1.0 CA A:GLY993 3.9 9.8 1.0 CD1 A:LEU967 4.2 15.2 0.5 N A:GLY993 4.3 8.7 1.0 CE1 A:HIS974 4.3 11.0 1.0 O A:ILE992 4.3 10.1 1.0 C7 A:0461201 4.3 11.6 1.0 N54 A:0461201 4.4 10.7 1.0 C A:ILE992 4.4 9.0 1.0 C65 A:0461201 4.4 11.5 1.0 CG A:HIS974 4.4 9.7 1.0 N A:ASP994 4.4 10.5 1.0 CB A:ASP994 4.5 12.2 1.0 C11 A:0461201 4.5 10.1 1.0 CD2 A:LEU967 4.7 15.9 0.5 CB A:ILE992 4.8 9.8 1.0 CD1 A:LEU967 4.8 8.2 0.5 C9 A:0461201 4.9 11.3 1.0 CD2 A:LEU967 4.9 7.4 0.5 ND1 A:HIS974 4.9 10.7 1.0

Fluorine binding site 2 out of 3 in the Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:12.1 occ:1.00 F3 A:0461201 0.0 12.1 1.0 C2 A:0461201 1.3 11.3 1.0 F1 A:0461201 2.1 11.1 1.0 F4 A:0461201 2.1 13.1 1.0 C5 A:0461201 2.4 10.4 1.0 C51 A:0461201 2.8 11.0 1.0 C6 A:0461201 2.9 9.7 1.0 CD1 A:LEU905 3.2 14.2 1.0 CD2 A:LEU967 3.4 15.9 0.5 C12 A:0461201 3.5 10.3 1.0 CD1 A:LEU967 3.6 8.2 0.5 CD1 A:LEU967 4.0 15.2 0.5 CG2 A:ILE910 4.1 12.4 1.0 C7 A:0461201 4.2 11.6 1.0 N54 A:0461201 4.3 10.7 1.0 CG A:LEU967 4.3 15.2 0.5 CD1 A:ILE910 4.6 19.7 1.0 CG A:LEU905 4.7 14.2 1.0 C11 A:0461201 4.7 10.1 1.0 CD2 A:LEU967 4.8 7.4 0.5 CG A:LEU967 4.8 7.4 0.5 CG2 A:ILE901 4.8 14.6 1.0 C55 A:0461201 4.9 11.7 1.0 CD2 A:HIS974 4.9 11.0 1.0 C65 A:0461201 4.9 11.5 1.0 C9 A:0461201 5.0 11.3 1.0

Fluorine binding site 3 out of 3 in the Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis of JAK2 Inhibition By the Type II Inhibtor Nvp-BBT594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:13.1 occ:1.00 F4 A:0461201 0.0 13.1 1.0 C2 A:0461201 1.3 11.3 1.0 F3 A:0461201 2.1 12.1 1.0 F1 A:0461201 2.2 11.1 1.0 C5 A:0461201 2.4 10.4 1.0 C12 A:0461201 2.7 10.3 1.0 O A:ILE992 3.2 10.1 1.0 CG2 A:ILE910 3.5 12.4 1.0 CA A:GLY993 3.5 9.8 1.0 CG2 A:VAL911 3.6 12.7 1.0 C6 A:0461201 3.6 9.7 1.0 C A:ILE992 3.8 9.0 1.0 N A:GLY993 4.0 8.7 1.0 C A:GLY993 4.1 10.6 1.0 C11 A:0461201 4.1 10.1 1.0 C51 A:0461201 4.3 11.0 1.0 O17 A:0461201 4.4 10.3 1.0 CD1 A:LEU905 4.5 14.2 1.0 N A:VAL911 4.5 10.0 1.0 CG2 A:ILE992 4.5 11.0 1.0 O A:GLY993 4.5 9.8 1.0 CD2 A:LEU902 4.5 14.0 1.0 CD1 A:ILE910 4.6 19.7 1.0 N A:ASP994 4.7 10.5 1.0 CB A:ILE910 4.7 11.6 1.0 C7 A:0461201 4.8 11.6 1.0 CB A:VAL911 4.9 12.8 1.0 CB A:ILE992 4.9 9.8 1.0 C9 A:0461201 5.0 11.3 1.0 N14 A:0461201 5.0 11.0 1.0

R.Andraos, Z.Qian, D.Bonenfant, J.Rubert, E.Vangrevelinghe, C.Scheufler, F.Marque, C.H.Regnier, A.De Pover, H.Ryckelynck, N.Bhagwat, P.Koppikar, A.Goel, L.Wyder, G.Tavares, F.Baffert, C.Pissot-Soldermann, P.W.Manley, C.Gaul, H.Voshol, R.L.Levine, W.R.Sellers, F.Hofmann, T.Radimerski. Modulation of Activation-Loop Phosphorylation By Jak Inhibitors Is Binding Mode Dependent. Cancer Discov V. 2 512 2012.
ISSN: ISSN 2159-8274
PubMed: 22684457
DOI: 10.1158/2159-8290.CD-11-0324