Fluorine in PDB 3bys: Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B

All present enzymatic activity of Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B:
2.7.10.2;

The structure of Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B, PDB code: 3bys was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.000, 73.700, 101.470, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 28.4

The binding sites of Fluorine atom in the Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B (pdb code 3bys). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B, PDB code: 3bys:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:28.7 occ:1.00 F1 A:AM51 0.0 28.7 1.0 C20 A:AM51 1.3 26.2 1.0 F2 A:AM51 2.2 27.2 1.0 F3 A:AM51 2.2 27.5 1.0 C17 A:AM51 2.3 24.7 1.0 C16 A:AM51 2.7 22.3 1.0 O A:ILE380 3.5 18.5 1.0 C18 A:AM51 3.6 24.0 1.0 CD2 A:LEU300 3.8 18.8 1.0 CG A:LEU300 3.8 20.6 1.0 CB A:LEU300 4.0 18.6 1.0 C14 A:AM51 4.1 23.8 1.0 C A:ILE380 4.1 20.8 1.0 CA A:ALA381 4.2 23.0 1.0 N A:VAL301 4.3 18.4 1.0 N A:ALA381 4.5 20.9 1.0 O A:VAL301 4.6 17.9 1.0 O1 A:AM51 4.6 19.5 1.0 C19 A:AM51 4.7 23.9 1.0 C A:ALA381 4.7 23.2 1.0 CA A:LEU300 4.7 20.3 1.0 CB A:ILE380 4.8 20.9 1.0 CG2 A:ILE380 4.8 16.5 1.0 C15 A:AM51 4.8 22.7 1.0 CB A:VAL301 4.9 20.1 1.0 C A:LEU300 4.9 19.7 1.0

Fluorine binding site 2 out of 3 in the Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:27.5 occ:1.00 F3 A:AM51 0.0 27.5 1.0 C20 A:AM51 1.3 26.2 1.0 F2 A:AM51 2.1 27.2 1.0 F1 A:AM51 2.2 28.7 1.0 C17 A:AM51 2.2 24.7 1.0 C16 A:AM51 3.0 22.3 1.0 C18 A:AM51 3.3 24.0 1.0 C A:ALA381 3.4 23.2 1.0 O A:ALA381 3.4 23.4 1.0 CG2 A:ILE380 3.5 16.5 1.0 CA A:ALA381 3.5 23.0 1.0 CD2 A:HIS362 3.6 20.4 1.0 NE2 A:HIS362 3.6 19.9 1.0 N A:ALA381 3.7 20.9 1.0 C A:ILE380 3.8 20.8 1.0 O A:ILE380 3.8 18.5 1.0 N A:ASP382 4.0 24.1 1.0 CB A:ASP382 4.1 25.3 1.0 CB A:ILE380 4.2 20.9 1.0 C14 A:AM51 4.3 23.8 1.0 C19 A:AM51 4.5 23.9 1.0 CA A:ASP382 4.6 25.5 1.0 O A:HOH533 4.7 21.7 1.0 CA A:ILE380 4.7 20.4 1.0 CD1 A:ILE355 4.8 18.6 1.0 CE1 A:HIS362 4.8 20.9 1.0 CG A:HIS362 4.8 21.2 1.0 C15 A:AM51 4.9 22.7 1.0 O1 A:AM51 4.9 19.5 1.0 CG A:LEU300 4.9 20.6 1.0 CD2 A:LEU300 5.0 18.8 1.0

Fluorine binding site 3 out of 3 in the Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structure of Lck and Aminopyrimidine Amide 10B within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:27.2 occ:1.00 F2 A:AM51 0.0 27.2 1.0 C20 A:AM51 1.3 26.2 1.0 F3 A:AM51 2.1 27.5 1.0 F1 A:AM51 2.2 28.7 1.0 C17 A:AM51 2.4 24.7 1.0 C18 A:AM51 2.9 24.0 1.0 CD2 A:LEU300 3.6 18.8 1.0 C16 A:AM51 3.7 22.3 1.0 CD1 A:ILE355 3.9 18.6 1.0 CE2 A:TYR360 4.1 23.5 1.0 CD1 A:LEU295 4.2 28.9 1.0 CG A:LEU300 4.2 20.6 1.0 C19 A:AM51 4.3 23.9 1.0 CG1 A:ILE355 4.6 19.8 1.0 CD2 A:HIS362 4.6 20.4 1.0 CD2 A:TYR360 4.6 21.6 1.0 CG2 A:ILE380 4.7 16.5 1.0 O A:HOH533 4.9 21.7 1.0 C14 A:AM51 4.9 23.8 1.0 CZ A:TYR360 5.0 26.1 1.0

E.F.Dimauro, J.Newcomb, J.J.Nunes, J.E.Bemis, C.Boucher, L.Chai, S.C.Chaffee, H.L.Deak, L.F.Epstein, T.Faust, P.Gallant, A.Gore, Y.Gu, B.Henkle, F.Hsieh, X.Huang, J.L.Kim, J.H.Lee, M.W.Martin, D.C.Mcgowan, D.Metz, D.Mohn, K.A.Morgenstern, A.Oliveira-Dos-Santos, V.F.Patel, D.Powers, P.E.Rose, S.Schneider, S.A.Tomlinson, Y.Y.Tudor, S.M.Turci, A.A.Welcher, H.Zhao, L.Zhu, X.Zhu. Structure-Guided Design of Aminopyrimidine Amides As Potent, Selective Inhibitors of Lymphocyte Specific Kinase: Synthesis, Structure-Activity Relationships, and Inhibition of in Vivo T Cell Activation. J.Med.Chem. V. 51 1681 2008.
ISSN: ISSN 0022-2623
PubMed: 18321037
DOI: 10.1021/JM7010996