Fluorine in PDB 4q02: Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands

All present enzymatic activity of Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands:
3.6.5.2;

The structure of Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands, PDB code: 4q02 was solved by Q.Sun, J.Phan, A.Friberg, D.V.Camper, E.T.Olejniczak, S.W.Fesik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.68 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.193, 40.931, 92.695, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 19.6

The structure of Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands (pdb code 4q02). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands, PDB code: 4q02:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:23.0 occ:1.00 FAI A:2XG203 0.0 23.0 1.0 CAH A:2XG203 1.3 17.4 1.0 CAJ A:2XG203 2.3 13.2 1.0 CAO A:2XG203 2.4 15.8 1.0 FAK A:2XG203 2.7 15.3 1.0 O A:TYR71 3.1 11.1 1.0 CB A:THR74 3.3 14.1 1.0 CG2 A:THR74 3.3 16.3 1.0 N A:GLY75 3.4 12.1 1.0 CA A:TYR71 3.6 11.1 1.0 CAL A:2XG203 3.6 12.8 1.0 CAN A:2XG203 3.6 17.1 1.0 CB A:TYR71 3.7 9.8 1.0 C A:TYR71 3.8 10.8 1.0 C A:THR74 3.9 13.8 1.0 CA A:GLY75 3.9 11.2 1.0 CG2 A:VAL7 4.0 9.5 1.0 CAM A:2XG203 4.1 14.6 1.0 CA A:THR74 4.2 11.0 1.0 O A:HOH408 4.2 23.2 1.0 OG1 A:THR74 4.4 14.8 1.0 O A:HOH377 4.5 29.2 1.0 O A:THR74 4.7 14.1 1.0 N A:THR74 4.7 10.7 1.0 CD2 A:LEU56 4.7 9.6 1.0 CG A:TYR71 4.8 9.9 1.0 O A:GLN70 4.9 9.7 1.0 N A:TYR71 4.9 10.5 1.0 O A:HOH367 5.0 26.9 1.0

Fluorine binding site 2 out of 2 in the Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Second-Site Screening of K-Ras in the Presence of Covalently Attached First-Site Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:15.3 occ:1.00 FAK A:2XG203 0.0 15.3 1.0 CAJ A:2XG203 1.3 13.2 1.0 CAL A:2XG203 2.4 12.8 1.0 CAH A:2XG203 2.4 17.4 1.0 FAI A:2XG203 2.7 23.0 1.0 CG2 A:VAL7 3.1 9.5 1.0 CB A:LYS5 3.3 13.5 1.0 CA A:GLY75 3.4 11.2 1.0 C A:LYS5 3.5 11.5 1.0 O A:LEU6 3.6 10.4 1.0 CAM A:2XG203 3.6 14.6 1.0 CAO A:2XG203 3.7 15.8 1.0 N A:LEU6 3.7 10.7 1.0 O A:LYS5 3.8 10.8 1.0 C A:LEU6 3.8 10.5 1.0 CA A:LYS5 3.8 11.7 1.0 N A:GLY75 3.9 12.1 1.0 CAN A:2XG203 4.1 17.1 1.0 CA A:LEU6 4.3 8.9 1.0 O A:ASP54 4.4 14.4 1.0 N A:VAL7 4.4 7.2 1.0 CG A:LYS5 4.4 14.6 1.0 C A:THR74 4.5 13.8 1.0 CB A:VAL7 4.5 9.2 1.0 C A:GLY75 4.6 11.6 1.0 CG2 A:THR74 4.6 16.3 1.0 O A:THR74 4.7 14.1 1.0 N A:GLU76 4.7 9.3 1.0 CB A:LEU56 4.7 9.3 1.0 O A:TYR71 4.7 11.1 1.0 CD A:LYS5 4.7 17.7 1.0 CA A:VAL7 4.8 8.9 1.0

Q.Sun, J.Phan, A.R.Friberg, D.V.Camper, E.T.Olejniczak, S.W.Fesik. A Method For the Second-Site Screening of K-Ras in the Presence of A Covalently Attached First-Site Ligand. J.Biomol.uc(Nmr) V. 60 11 2014.
ISSN: ISSN 0925-2738
PubMed: 25087006
DOI: 10.1007/S10858-014-9849-8