Fluorine in PDB 7flb: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05A10 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05A10 From the F2X-Universal Library, PDB code: 7flb 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)	41.04 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.592, 82.079, 93.849, 90, 108.34, 90
R / Rfree (%)	22 / 25.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05A10 From the F2X-Universal Library (pdb code 7flb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05A10 From the F2X-Universal Library, PDB code: 7flb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05A10 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 P05A10 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.58 F B:VKF401 0.0 20.0 0.6 C6 B:VKF401 1.3 20.0 0.6 F1 B:VKF401 1.9 20.0 0.6 C5 B:VKF401 2.2 20.0 0.6 HB2 B:TYR68 2.7 39.7 1.0 C4 B:VKF401 2.7 20.0 0.6 HB2 B:PRO5 2.7 44.9 1.0 HG2 B:PRO5 2.8 47.0 1.0 HD2 B:TYR68 3.1 47.4 1.0 C B:PHE6 3.2 36.2 1.0 C B:PRO5 3.2 32.0 1.0 N B:THR7 3.3 36.7 1.0 HG1 B:THR7 3.3 54.1 1.0 H B:THR7 3.3 44.1 1.0 N B:PHE6 3.3 30.3 1.0 O B:PRO5 3.3 33.9 1.0 C B:VKF401 3.4 20.0 0.6 HA B:THR7 3.4 42.4 1.0 CB B:PRO5 3.4 37.4 1.0 O B:PHE6 3.5 34.9 1.0 CB B:TYR68 3.5 33.1 1.0 CG B:PRO5 3.6 39.1 1.0 HA B:PHE6 3.6 42.2 1.0 CA B:PHE6 3.6 35.1 1.0 H B:PHE6 3.7 36.4 1.0 HB3 B:TYR68 3.7 39.7 1.0 HE2 B:PHE96 3.7 55.8 1.0 CD2 B:TYR68 3.8 39.5 1.0 OG1 B:THR7 3.8 45.0 1.0 CA B:THR7 3.9 35.3 1.0 CA B:PRO5 3.9 33.1 1.0 C3 B:VKF401 4.0 20.0 0.6 H B:ILE69 4.0 39.5 1.0 CG B:TYR68 4.0 36.0 1.0 HG3 B:PRO5 4.1 47.0 1.0 HB3 B:PRO5 4.3 44.9 1.0 O B:ILE69 4.3 33.0 1.0 C1 B:VKF401 4.5 20.0 0.6 CB B:THR7 4.6 33.9 1.0 CE2 B:PHE96 4.6 46.5 1.0 HA B:TYR68 4.6 36.9 1.0 HA B:PRO5 4.6 39.8 1.0 HG21 B:ILE92 4.6 88.3 1.0 CD B:PRO5 4.7 32.0 1.0 CA B:TYR68 4.7 30.7 1.0 HD2 B:PRO5 4.7 38.4 1.0 N B:ILE69 4.7 32.9 1.0 C2 B:VKF401 4.7 20.0 0.6 CE2 B:TYR68 4.8 37.4 1.0 N B:PRO5 4.8 31.0 1.0 HZ B:PHE96 4.9 61.7 1.0 HG22 B:ILE92 5.0 88.3 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05A10 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 P05A10 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.58 F1 B:VKF401 0.0 20.0 0.6 C6 B:VKF401 1.3 20.0 0.6 F B:VKF401 1.9 20.0 0.6 HE2 B:PHE96 2.0 55.8 1.0 C5 B:VKF401 2.2 20.0 0.6 HB2 B:PRO5 2.6 44.9 1.0 C4 B:VKF401 2.7 20.0 0.6 CE2 B:PHE96 2.9 46.5 1.0 HG21 B:ILE92 3.1 88.3 1.0 HG22 B:ILE92 3.2 88.3 1.0 C B:VKF401 3.4 20.0 0.6 HZ B:PHE96 3.5 61.7 1.0 CB B:PRO5 3.5 37.4 1.0 HG2 B:PRO5 3.5 47.0 1.0 CG2 B:ILE92 3.6 73.6 1.0 CZ B:PHE96 3.6 51.4 1.0 HA B:THR7 3.7 42.4 1.0 O B:PHE6 3.8 34.9 1.0 CG B:PRO5 3.9 39.1 1.0 CD2 B:PHE96 3.9 56.1 1.0 HD2 B:PHE96 4.0 67.3 1.0 HB3 B:PRO5 4.0 44.9 1.0 C3 B:VKF401 4.0 20.0 0.6 C B:PHE6 4.1 36.2 1.0 HG23 B:ILE92 4.1 88.3 1.0 HG3 B:PRO5 4.1 47.0 1.0 H B:PHE6 4.2 36.4 1.0 HG22 B:VAL93 4.2 61.9 1.0 HG1 B:THR7 4.2 54.1 1.0 N B:PHE6 4.3 30.3 1.0 HB2 B:TYR68 4.3 39.7 1.0 C B:PRO5 4.4 32.0 1.0 N B:THR7 4.4 36.7 1.0 CA B:THR7 4.5 35.3 1.0 CA B:PRO5 4.5 33.1 1.0 C1 B:VKF401 4.5 20.0 0.6 HB B:ILE92 4.7 68.6 1.0 H B:THR7 4.7 44.1 1.0 HD2 B:TYR68 4.7 47.4 1.0 C2 B:VKF401 4.8 20.0 0.6 CB B:ILE92 4.8 57.1 1.0 CA B:PHE6 4.8 35.1 1.0 HD1 B:HIS31 4.8 63.2 1.0 O B:PRO5 4.8 33.9 1.0 OG1 B:THR7 4.9 45.0 1.0 HB3 B:TYR68 4.9 39.7 1.0 CE1 B:PHE96 5.0 61.3 1.0

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