Fluorine in PDB 6el5: Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation

The structure of Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation, PDB code: 6el5 was solved by D.Musil, M.Lehmann, H.-M.Eggenweiler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.14 / 1.67
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.841, 91.516, 98.381, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 21.7

The structure of Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation (pdb code 6el5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation, PDB code: 6el5:

Fluorine binding site 1 out of 1 in the Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estimation of Relative Drug-Target Residence Times By Random Acceleration Molecular Dynamics Simulation within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.6 occ:1.00 F A:PU1301 0.0 30.6 1.0 C4 A:PU1301 1.3 29.7 1.0 N1 A:PU1301 2.2 31.3 1.0 N2 A:PU1301 2.3 29.9 1.0 O A:HOH426 3.1 21.8 1.0 O A:GLY97 3.2 31.1 1.0 O A:HOH515 3.3 50.3 1.0 N A:GLY97 3.3 32.4 1.0 CG2 A:ILE96 3.3 30.8 1.0 C A:GLY97 3.4 33.1 1.0 C1 A:PU1301 3.4 30.6 1.0 C3 A:PU1301 3.5 27.1 1.0 CA A:GLY97 3.6 31.6 1.0 CB A:ALA55 3.6 29.0 1.0 O A:HOH507 3.7 42.0 1.0 CG A:MET98 3.9 32.0 1.0 C2 A:PU1301 4.0 26.7 1.0 OG1 A:THR184 4.0 26.8 1.0 O A:HOH463 4.2 49.4 1.0 N A:MET98 4.2 28.5 1.0 C A:ILE96 4.3 34.8 1.0 CA A:ALA55 4.5 30.0 1.0 CB A:ILE96 4.6 33.1 1.0 N A:ILE96 4.6 29.6 1.0 CA A:ILE96 4.7 30.8 1.0 N4 A:PU1301 4.7 29.1 1.0 N5 A:PU1301 4.7 24.4 1.0 CE A:MET98 4.8 29.2 1.0 O A:HOH504 4.8 37.8 1.0 CA A:MET98 4.8 28.8 1.0 SD A:MET98 4.9 34.5 1.0 CB A:MET98 4.9 30.0 1.0

D.B.Kokh, M.Amaral, J.Bomke, U.Gradler, D.Musil, H.P.Buchstaller, M.K.Dreyer, M.Frech, M.Lowinski, F.Vallee, M.Bianciotto, A.Rak, R.C.Wade. Estimation of Drug-Target Residence Times By Tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput V. 14 3859 2018.
ISSN: ISSN 1549-9626
PubMed: 29768913
DOI: 10.1021/ACS.JCTC.8B00230