Fluorine in PDB 7fov: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library, PDB code: 7fov was solved by T.Barthel, J.Wollenhaupt, G.M.A.Lima, M.C.Wahl, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.36 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.567, 81.747, 93.505, 90, 108.43, 90
R / Rfree (%)	20.6 / 22.6

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library (pdb code 7fov). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library, PDB code: 7fov:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library


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 P08E03 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:20.0 occ:0.50 F2 B:WCT501 0.0 20.0 0.5 C8 B:WCT501 1.3 20.0 0.5 F1 B:WCT501 1.9 20.0 0.5 F B:WCT501 2.1 20.0 0.5 C7 B:WCT501 2.3 20.0 0.5 O2 B:WCT501 2.6 20.0 0.5 C6 B:WCT501 2.9 20.0 0.5 O B:GLN100 3.9 36.5 1.0 C5 B:WCT501 4.2 20.0 0.5 HB3 B:GLN100 4.8 50.3 1.0 N1 B:WCT501 4.9 20.0 0.5 HB2 B:GLN100 5.0 50.3 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:20.0 occ:0.50 F B:WCT501 0.0 20.0 0.5 C8 B:WCT501 1.3 20.0 0.5 F1 B:WCT501 1.9 20.0 0.5 F2 B:WCT501 2.1 20.0 0.5 C7 B:WCT501 2.4 20.0 0.5 O2 B:WCT501 3.0 20.0 0.5 C6 B:WCT501 3.6 20.0 0.5 C5 B:WCT501 4.6 20.0 0.5 N1 B:WCT501 4.7 20.0 0.5

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08E03 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:20.0 occ:0.50 F1 B:WCT501 0.0 20.0 0.5 C8 B:WCT501 1.2 20.0 0.5 F B:WCT501 1.9 20.0 0.5 F2 B:WCT501 1.9 20.0 0.5 C7 B:WCT501 2.3 20.0 0.5 C6 B:WCT501 2.6 20.0 0.5 O2 B:WCT501 3.4 20.0 0.5 C5 B:WCT501 4.0 20.0 0.5 N1 B:WCT501 4.3 20.0 0.5

T.Barthel, J.Wollenhaupt, G.M.A.Lima, M.C.Wahl, M.S.Weiss. Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem. V. 65 14630 2022.
ISSN: ISSN 0022-2623
PubMed: 36260741
DOI: 10.1021/ACS.JMEDCHEM.2C01165