Fluorine in PDB 6p0n: Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds.

The structure of Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds., PDB code: 6p0n was solved by K.Bum-Erdene, G.Gonzalez-Gutierrez, D.Liu, M.K.Ghozayel, D.Xu, S.O.Meroueh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.31 / 1.63
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.122, 104.754, 55.674, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 18.6

The structure of Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. (pdb code 6p0n). 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 Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds., PDB code: 6p0n:

Fluorine binding site 1 out of 1 in the Crystal Structure of Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds.


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 Gdp-Bound Human Rala in A Covalent Complex with Aryl Sulfonyl Fluoride Compounds. within 5.0Å range: probe atom residue distance (Å) B Occ B:F504 b:18.5 occ:1.00 F18 B:NLS504 0.0 18.5 1.0 C17 B:NLS504 1.4 17.1 1.0 N19 B:NLS504 2.3 16.1 1.0 C16 B:NLS504 2.4 17.6 1.0 HB3 B:TYR82 2.5 17.9 1.0 H161 B:NLS504 2.6 21.1 1.0 HD21 B:LEU67 2.7 14.8 1.0 HG22 B:THR69 2.8 13.6 1.0 HB2 B:TYR82 2.9 17.9 1.0 CB B:TYR82 3.0 14.9 1.0 HD1 B:TYR82 3.1 23.4 1.0 CG B:TYR82 3.2 17.6 1.0 HG21 B:THR69 3.2 13.6 1.0 CD1 B:TYR82 3.3 19.5 1.0 CG2 B:THR69 3.5 11.3 1.0 CD2 B:LEU67 3.5 12.3 1.0 HD23 B:LEU67 3.5 14.8 1.0 C13 B:NLS504 3.5 16.3 1.0 H201 B:NLS504 3.6 21.7 1.0 C15 B:NLS504 3.6 17.5 1.0 HE2 B:PHE83 3.8 12.2 1.0 HD22 B:LEU67 4.0 14.8 1.0 C20 B:NLS504 4.0 18.1 1.0 HB B:THR69 4.0 12.3 1.0 C14 B:NLS504 4.1 16.5 1.0 CD2 B:TYR82 4.1 19.2 1.0 HG23 B:THR69 4.2 13.6 1.0 HD2 B:PHE83 4.2 11.7 1.0 CE1 B:TYR82 4.2 20.8 1.0 CB B:THR69 4.4 10.2 1.0 HG B:LEU67 4.4 13.7 1.0 H151 B:NLS504 4.4 21.0 1.0 CE2 B:PHE83 4.4 10.1 1.0 HD13 B:ILE18 4.4 12.6 1.0 CA B:TYR82 4.4 13.4 1.0 HD2 B:TYR82 4.5 23.0 1.0 HA B:ARG79 4.5 12.3 1.0 O11 B:NLS504 4.5 16.4 1.0 H211 B:NLS504 4.5 23.5 1.0 CG B:LEU67 4.5 11.4 1.0 C21 B:NLS504 4.5 19.6 1.0 HG21 B:ILE18 4.5 10.7 1.0 HG23 B:ILE18 4.6 10.7 1.0 CD2 B:PHE83 4.6 9.7 1.0 N12 B:NLS504 4.6 16.5 1.0 HE1 B:TYR82 4.6 25.0 1.0 C08 B:NLS504 4.7 17.7 1.0 HD11 B:LEU67 4.7 14.3 1.0 HG2 B:ARG79 4.7 14.9 1.0 HA B:TYR82 4.8 16.1 1.0 C B:TYR82 4.9 12.8 1.0 S09 B:NLS504 4.9 16.2 1.0 CE2 B:TYR82 4.9 20.2 1.0 HA B:THR69 5.0 12.3 1.0 CZ B:TYR82 5.0 21.7 1.0 O B:ARG79 5.0 9.4 1.0

K.Bum-Erdene, D.Liu, G.Gonzalez-Gutierrez, M.K.Ghozayel, D.Xu, S.O.Meroueh. Small-Molecule Covalent Bond Formation at Tyrosine Creates A New Binding Site and Inhibits Activation of Ral Gtpases Proc.Natl.Acad.Sci.Usa 2020.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.1913654117