Fluorine in PDB 3g6h: Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation

All present enzymatic activity of Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation:
2.7.10.2;

The structure of Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation, PDB code: 3g6h was solved by M.A.Seeliger, P.Ranjitkar, C.Kasap, Y.Shan, D.E.Shaw, N.P.Shah, J.Kuriyan, D.J.Maly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.79 / 2.35
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.938, 63.344, 74.179, 100.99, 89.39, 90.20
R / Rfree (%)	22.5 / 28.3

The binding sites of Fluorine atom in the Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation (pdb code 3g6h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation, PDB code: 3g6h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:60.2 occ:1.00 FBL B:G6H1 0.0 60.2 1.0 CBK B:G6H1 1.3 60.1 1.0 FBM B:G6H1 2.1 59.5 1.0 FBN B:G6H1 2.2 60.6 1.0 CBI B:G6H1 2.4 59.6 1.0 CBJ B:G6H1 3.0 59.5 1.0 CD2 B:HIS384 3.2 27.1 1.0 CBH B:G6H1 3.4 59.6 1.0 NE2 B:HIS384 3.5 24.7 1.0 CG1 B:VAL402 3.5 31.2 1.0 C B:ALA403 4.0 38.2 1.0 O B:ALA403 4.0 37.2 1.0 CB B:ASP404 4.2 44.9 1.0 CG B:HIS384 4.3 28.4 1.0 N B:ASP404 4.3 41.5 1.0 CBE B:G6H1 4.3 58.7 1.0 CA B:ALA403 4.4 36.5 1.0 N B:ALA403 4.5 34.0 1.0 CBG B:G6H1 4.6 60.1 1.0 C B:VAL402 4.6 32.3 1.0 CE1 B:HIS384 4.6 27.5 1.0 CB B:VAL402 4.7 30.8 1.0 O B:VAL402 4.7 31.5 1.0 CE2 B:TYR382 4.7 41.0 1.0 CA B:ASP404 4.9 45.2 1.0 CBF B:G6H1 5.0 59.8 1.0 CG B:LEU322 5.0 36.2 1.0

Fluorine binding site 2 out of 3 in the Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:59.5 occ:1.00 FBM B:G6H1 0.0 59.5 1.0 CBK B:G6H1 1.3 60.1 1.0 FBL B:G6H1 2.1 60.2 1.0 FBN B:G6H1 2.2 60.6 1.0 CBI B:G6H1 2.4 59.6 1.0 CBH B:G6H1 2.8 59.6 1.0 CE2 B:TYR382 3.3 41.0 1.0 CD1 B:LEU317 3.5 48.8 1.0 CBJ B:G6H1 3.7 59.5 1.0 CD2 B:TYR382 3.9 40.9 1.0 CZ B:TYR382 4.1 41.1 1.0 CBG B:G6H1 4.2 60.1 1.0 OH B:TYR382 4.3 39.8 1.0 CD2 B:HIS384 4.6 27.1 1.0 CD2 B:LEU322 4.7 36.5 1.0 CG2 B:VAL377 4.7 29.7 1.0 CBE B:G6H1 4.8 58.7 1.0 CG B:LEU322 4.9 36.2 1.0 CG B:LEU317 4.9 49.3 1.0

Fluorine binding site 3 out of 3 in the Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Src THR338ILE Inhibited in the Dfg-Asp-Out Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:60.6 occ:1.00 FBN B:G6H1 0.0 60.6 1.0 CBK B:G6H1 1.3 60.1 1.0 FBM B:G6H1 2.2 59.5 1.0 FBL B:G6H1 2.2 60.2 1.0 CBI B:G6H1 2.4 59.6 1.0 CBJ B:G6H1 2.9 59.5 1.0 CG B:LEU322 3.4 36.2 1.0 CBH B:G6H1 3.5 59.6 1.0 CD2 B:LEU322 3.7 36.5 1.0 CD1 B:LEU317 4.2 48.8 1.0 O B:VAL402 4.2 31.5 1.0 CBE B:G6H1 4.2 58.7 1.0 CB B:LEU322 4.3 35.3 1.0 CG1 B:VAL402 4.4 31.2 1.0 CD1 B:LEU322 4.5 36.3 1.0 CBG B:G6H1 4.7 60.1 1.0 C B:VAL402 4.7 32.3 1.0 CA B:ALA403 4.8 36.5 1.0 CBF B:G6H1 4.9 59.8 1.0

M.A.Seeliger, P.Ranjitkar, C.Kasap, Y.Shan, D.E.Shaw, N.P.Shah, J.Kuriyan, D.J.Maly. Equally Potent Inhibition of C-Src and Abl By Compounds That Recognize Inactive Kinase Conformations Cancer Res. V. 69 2384 2009.
ISSN: ISSN 0008-5472
PubMed: 19276351
DOI: 10.1158/0008-5472.CAN-08-3953