Fluorine in PDB 3byu: Co-Crystal Structure of Lck and Aminopyrimidine Reverse Amide 23

All present enzymatic activity of Co-Crystal Structure of Lck and Aminopyrimidine Reverse Amide 23:
2.7.10.2;

The structure of Co-Crystal Structure of Lck and Aminopyrimidine Reverse Amide 23, PDB code: 3byu 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 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.120, 73.720, 101.500, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 27.8

The binding sites of Fluorine atom in the Co-Crystal Structure of Lck and Aminopyrimidine Reverse Amide 23 (pdb code 3byu). 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 Reverse Amide 23, PDB code: 3byu:
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 Reverse Amide 23


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 Reverse Amide 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.0 occ:1.00 F1 A:AM61 0.0 26.0 1.0 C20 A:AM61 1.3 26.3 1.0 F3 A:AM61 2.0 25.6 1.0 F2 A:AM61 2.1 27.8 1.0 C17 A:AM61 2.4 24.8 1.0 C18 A:AM61 2.8 25.4 1.0 CE2 A:TYR360 3.4 22.1 1.0 CD1 A:LEU295 3.6 26.3 1.0 C16 A:AM61 3.8 22.8 1.0 CZ A:TYR360 4.0 23.7 1.0 CD2 A:TYR360 4.0 21.5 1.0 OH A:TYR360 4.1 22.6 1.0 C19 A:AM61 4.3 24.7 1.0 C27 A:AM61 4.3 21.6 1.0 CD1 A:ILE355 4.3 18.5 1.0 O A:HOH520 4.5 19.8 1.0 CD2 A:LEU300 4.6 17.3 1.0 CB A:LEU295 4.8 23.4 1.0 CG A:LEU295 4.8 24.0 1.0 C14 A:AM61 4.9 22.3 1.0 CG1 A:ILE355 4.9 17.6 1.0 CE1 A:TYR360 5.0 24.1 1.0

Fluorine binding site 2 out of 3 in the Co-Crystal Structure of Lck and Aminopyrimidine Reverse Amide 23


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 Reverse Amide 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:25.6 occ:1.00 F3 A:AM61 0.0 25.6 1.0 C20 A:AM61 1.3 26.3 1.0 F1 A:AM61 2.0 26.0 1.0 F2 A:AM61 2.3 27.8 1.0 C17 A:AM61 2.4 24.8 1.0 C16 A:AM61 3.2 22.8 1.0 C27 A:AM61 3.3 21.6 1.0 C18 A:AM61 3.4 25.4 1.0 O A:HOH557 3.5 26.7 1.0 CD2 A:LEU300 3.7 17.3 1.0 CB A:LEU295 3.9 23.4 1.0 CD1 A:LEU295 3.9 26.3 1.0 O A:LEU295 4.2 21.9 1.0 CG A:LEU300 4.5 16.6 1.0 CG A:MET292 4.5 17.4 1.0 C14 A:AM61 4.5 22.3 1.0 CG A:LEU295 4.6 24.0 1.0 C19 A:AM61 4.6 24.7 1.0 CB A:LEU300 4.7 15.5 1.0 CA A:MET292 4.8 18.3 1.0 CB A:MET292 4.9 17.1 1.0

Fluorine binding site 3 out of 3 in the Co-Crystal Structure of Lck and Aminopyrimidine Reverse Amide 23


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 Reverse Amide 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:27.8 occ:1.00 F2 A:AM61 0.0 27.8 1.0 C20 A:AM61 1.4 26.3 1.0 F1 A:AM61 2.1 26.0 1.0 F3 A:AM61 2.3 25.6 1.0 C17 A:AM61 2.4 24.8 1.0 C27 A:AM61 3.0 21.6 1.0 C16 A:AM61 3.0 22.8 1.0 C18 A:AM61 3.5 25.4 1.0 CG2 A:ILE380 4.0 12.1 1.0 CD2 A:LEU300 4.1 17.3 1.0 CG A:LEU300 4.2 16.6 1.0 O A:ILE380 4.2 15.3 1.0 CD1 A:ILE355 4.3 18.5 1.0 C14 A:AM61 4.4 22.3 1.0 CB A:ILE380 4.4 16.5 1.0 C A:ILE380 4.5 17.3 1.0 CD2 A:HIS362 4.5 16.9 1.0 CA A:ALA381 4.7 18.4 1.0 N A:ALA381 4.7 17.2 1.0 C19 A:AM61 4.8 24.7 1.0 CB A:LEU300 4.8 15.5 1.0 C A:ALA381 4.8 20.1 1.0 O A:ALA381 4.8 18.1 1.0 NE2 A:HIS362 4.9 17.6 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