Fluorine in PDB 8fjh: Crystal Structure of Rala in A Covalent Complex with Sof-531

The structure of Crystal Structure of Rala in A Covalent Complex with Sof-531, PDB code: 8fjh was solved by A.D.Landgraf, I.-J.Yeh, K.Bum-Erdene, G.Gonzalez-Gutierrez, S.Meroueh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.09 / 1.54
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.754, 104.813, 55.347, 90, 90, 90
R / Rfree (%)	14.9 / 18.4

The structure of Crystal Structure of Rala in A Covalent Complex with Sof-531 also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Rala in A Covalent Complex with Sof-531 (pdb code 8fjh). 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 Rala in A Covalent Complex with Sof-531, PDB code: 8fjh:

Fluorine binding site 1 out of 1 in the Crystal Structure of Rala in A Covalent Complex with Sof-531


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 Rala in A Covalent Complex with Sof-531 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:55.2 occ:1.00 F1 B:Y0P202 0.0 55.2 1.0 C4 B:Y0P202 1.4 55.0 1.0 HB3 B:TYR82 2.4 20.5 1.0 C3 B:Y0P202 2.4 55.9 1.0 C5 B:Y0P202 2.4 54.0 1.0 HB2 B:TYR82 2.5 20.5 1.0 H31 B:Y0P202 2.6 67.2 1.0 H51 B:Y0P202 2.6 64.9 1.0 CB B:TYR82 2.8 17.0 1.0 HG21 B:THR69 2.9 19.6 1.0 HG22 B:THR69 3.1 19.6 1.0 HE1 B:PHE83 3.1 24.2 1.0 HD2 B:TYR82 3.2 46.4 1.0 HD1 B:PHE83 3.3 22.4 1.0 CG2 B:THR69 3.4 16.2 1.0 CG B:TYR82 3.5 23.2 1.0 CD2 B:TYR82 3.6 38.6 1.0 HD21 B:LEU67 3.6 18.5 1.0 C6 B:Y0P202 3.6 53.2 1.0 C2 B:Y0P202 3.6 56.1 1.0 HD23 B:LEU67 3.6 18.5 1.0 HG2 B:ARG79 3.6 19.7 1.0 CE1 B:PHE83 3.7 20.1 1.0 CD1 B:PHE83 3.8 18.7 1.0 HA B:ARG79 3.8 15.1 1.0 HB B:THR69 3.9 20.5 1.0 O B:ARG79 4.1 14.9 1.0 CD2 B:LEU67 4.1 15.4 1.0 CA B:TYR82 4.1 16.5 1.0 C15 B:Y0P202 4.1 54.9 1.0 HG23 B:THR69 4.2 19.6 1.0 CB B:THR69 4.3 17.0 1.0 HG21 B:ILE18 4.3 15.5 1.0 H81 B:Y0P202 4.3 48.5 1.0 C B:TYR82 4.4 15.4 1.0 H B:PHE83 4.4 17.1 1.0 N B:PHE83 4.5 14.2 1.0 H11 B:Y0P202 4.5 69.5 1.0 HG23 B:ILE18 4.5 15.5 1.0 HD13 B:ILE18 4.5 30.4 1.0 CD1 B:TYR82 4.6 32.1 1.0 CG B:ARG79 4.6 16.4 1.0 CA B:ARG79 4.6 12.6 1.0 H B:TYR82 4.7 16.7 1.0 HA B:TYR82 4.7 19.9 1.0 H13 B:Y0P202 4.7 69.5 1.0 HD22 B:LEU67 4.7 18.5 1.0 O1 B:Y0P202 4.7 57.3 1.0 O2 B:Y0P202 4.8 46.4 1.0 C B:ARG79 4.8 12.7 1.0 N1 B:Y0P202 4.8 50.2 1.0 CE2 B:TYR82 4.8 35.4 1.0 CZ B:PHE83 4.8 18.1 1.0 HG B:LEU67 4.8 18.1 1.0 C8 B:Y0P202 4.8 40.4 1.0 CG2 B:ILE18 4.9 12.9 1.0 C1 B:Y0P202 4.9 57.9 1.0 HD1 B:TYR82 4.9 38.5 1.0 N B:TYR82 4.9 13.9 1.0 O B:TYR82 5.0 17.4 1.0 CG B:PHE83 5.0 13.3 1.0

A.D.Landgraf, I.J.Yeh, M.K.Ghozayel, K.Bum-Erdene, G.Gonzalez-Gutierrez, S.O.Meroueh. Exploring Covalent Bond Formation at Tyr-82 For Inhibition of Ral Gtpase Activation. Chemmedchem V. 18 00272 2023.
ISSN: ESSN 1860-7187
PubMed: 37269475
DOI: 10.1002/CMDC.202300272