Fluorine in PDB 3el7: Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3

All present enzymatic activity of Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3:
2.7.10.2;

The structure of Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3, PDB code: 3el7 was solved by A.C.Dar, M.S.Lopez, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.360, 63.130, 56.050, 90.00, 91.90, 90.00
R / Rfree (%)	22 / 28.8

The binding sites of Fluorine atom in the Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3 (pdb code 3el7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3, PDB code: 3el7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:85.3 occ:1.00 FAD A:PD3601 0.0 85.3 1.0 CBJ A:PD3601 1.3 84.7 1.0 FAE A:PD3601 2.2 84.8 1.0 FAC A:PD3601 2.2 84.7 1.0 CBD A:PD3601 2.4 84.3 1.0 CAN A:PD3601 2.7 83.9 1.0 O A:VAL402 3.2 32.3 1.0 C A:VAL402 3.5 32.6 1.0 CA A:ALA403 3.6 40.0 1.0 CAK A:PD3601 3.6 84.0 1.0 N A:ALA403 3.7 36.1 1.0 O A:ALA403 3.8 43.7 1.0 CG1 A:VAL402 3.9 29.3 1.0 C A:ALA403 3.9 43.4 1.0 CBC A:PD3601 4.1 83.4 1.0 CB A:VAL402 4.2 30.1 1.0 CG A:LEU322 4.2 26.1 1.0 OAB A:PD3601 4.3 82.4 1.0 CA A:VAL402 4.5 30.0 1.0 N A:VAL323 4.6 28.3 1.0 OD2 A:ASP404 4.7 49.8 1.0 CB A:LEU322 4.7 26.3 1.0 CAG A:PD3601 4.7 83.7 1.0 O A:VAL323 4.8 33.8 1.0 CA A:LEU322 4.9 27.2 1.0 CAJ A:PD3601 4.9 83.0 1.0 CB A:ALA403 4.9 38.5 1.0 N A:ASP404 5.0 47.7 1.0 CD2 A:HIS384 5.0 26.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:84.8 occ:1.00 FAE A:PD3601 0.0 84.8 1.0 CBJ A:PD3601 1.3 84.7 1.0 FAD A:PD3601 2.2 85.3 1.0 FAC A:PD3601 2.2 84.7 1.0 CBD A:PD3601 2.3 84.3 1.0 CAK A:PD3601 3.0 84.0 1.0 CAN A:PD3601 3.3 83.9 1.0 CG A:LEU322 3.9 26.1 1.0 CD2 A:LEU322 4.0 27.1 1.0 CD1 A:LEU317 4.1 42.5 1.0 CAG A:PD3601 4.3 83.7 1.0 CBC A:PD3601 4.4 83.4 1.0 CG A:MET314 4.5 49.8 1.0 CB A:LEU322 4.5 26.3 1.0 CB A:LEU317 4.5 42.8 1.0 O A:VAL323 4.7 33.8 1.0 CAJ A:PD3601 4.8 83.0 1.0 CG A:LEU317 5.0 42.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of C-Src in Complex with Pyrazolopyrimidine 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:84.7 occ:1.00 FAC A:PD3601 0.0 84.7 1.0 CBJ A:PD3601 1.3 84.7 1.0 FAD A:PD3601 2.2 85.3 1.0 FAE A:PD3601 2.2 84.8 1.0 CBD A:PD3601 2.3 84.3 1.0 CAK A:PD3601 2.8 84.0 1.0 CAN A:PD3601 3.5 83.9 1.0 CD2 A:HIS384 4.1 26.4 1.0 CG1 A:VAL402 4.1 29.3 1.0 CAG A:PD3601 4.1 83.7 1.0 OD2 A:ASP404 4.4 49.8 1.0 O A:ALA403 4.5 43.7 1.0 CG A:LEU322 4.6 26.1 1.0 CD1 A:LEU317 4.6 42.5 1.0 CBC A:PD3601 4.7 83.4 1.0 NE2 A:HIS384 4.7 26.2 1.0 CB A:VAL402 4.8 30.1 1.0 CD2 A:LEU322 4.8 27.1 1.0 CG A:HIS384 4.9 26.9 1.0 CAJ A:PD3601 4.9 83.0 1.0

A.C.Dar, M.S.Lopez, K.M.Shokat. Small Molecule Recognition of C-Src Via the Imatinib-Binding Conformation. Chem.Biol. V. 15 1015 2008.
ISSN: ISSN 1074-5521
PubMed: 18940662
DOI: 10.1016/J.CHEMBIOL.2008.09.007