Fluorine in PDB 5r0g: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D07, Dmso-Free

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D07, Dmso-Free, PDB code: 5r0g was solved by J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.22 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.199, 82.298, 93.113, 90.00, 108.08, 90.00
R / Rfree (%)	28.9 / 34

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D07, Dmso-Free (pdb code 5r0g). 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 Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D07, Dmso-Free, PDB code: 5r0g:

Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D07, Dmso-Free


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D07, Dmso-Free within 5.0Å range: probe atom residue distance (Å) B Occ A:F2501 b:20.0 occ:0.54 F A:SYJ2501 0.0 20.0 0.5 C4 A:SYJ2501 1.3 20.0 0.5 C5 A:SYJ2501 2.3 20.0 0.5 C3 A:SYJ2501 2.4 20.0 0.5 CG2 A:ILE2034 3.0 98.4 1.0 S A:SYJ2501 3.1 20.0 0.5 O A:SYJ2501 3.2 20.0 0.5 CE A:LYS1973 3.2 50.5 1.0 O1 A:SYJ2501 3.3 20.0 0.5 C A:SYJ2501 3.6 20.0 0.5 C2 A:SYJ2501 3.6 20.0 0.5 CD A:LYS1973 3.6 63.0 1.0 CG A:LYS1973 3.7 58.3 1.0 O A:LEU2039 3.9 55.2 1.0 CB A:ILE2034 3.9 0.2 1.0 CA A:LEU2039 4.0 0.7 1.0 NZ A:LYS1973 4.0 38.0 1.0 C1 A:SYJ2501 4.1 20.0 0.5 O A:HIS2038 4.1 88.3 1.0 C A:LEU2039 4.1 0.0 1.0 O2 A:SYJ2501 4.2 20.0 0.5 CG1 A:ILE2034 4.3 0.2 1.0 N A:SYJ2501 4.6 20.0 0.5 CB A:LEU2039 4.7 95.5 1.0 CB A:LYS1973 4.8 44.9 1.0 CD1 A:ILE2034 4.9 0.1 1.0 C A:HIS2038 5.0 75.9 1.0

J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, M.S.Weiss. F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries For Crystallographic Fragment Screening. Structure 2020.
ISSN: ISSN 0969-2126
PubMed: 32413289
DOI: 10.1016/J.STR.2020.04.019