Fluorine in PDB 7fmn: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06D11 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06D11 From the F2X-Universal Library, PDB code: 7fmn 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)	44.52 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.175, 81.588, 92.99, 90, 108.11, 90
R / Rfree (%)	21.3 / 25.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06D11 From the F2X-Universal Library (pdb code 7fmn). 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 P06D11 From the F2X-Universal Library, PDB code: 7fmn:
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 P06D11 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 P06D11 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.28 F2 B:VVF401 0.0 20.0 0.3 C9 B:VVF401 1.3 20.0 0.3 F1 B:VVF401 2.1 20.0 0.3 HB2 B:PRO5 2.1 42.7 1.0 F B:VVF401 2.1 20.0 0.3 HG22 B:ILE92 2.3 77.1 1.0 HG21 B:ILE92 2.4 77.1 1.0 HE2 B:PHE96 2.4 58.0 1.0 C2 B:VVF401 2.4 20.0 0.3 CG2 B:ILE92 2.7 64.3 1.0 C1 B:VVF401 2.9 20.0 0.3 HG2 B:PRO5 3.0 46.9 1.0 CB B:PRO5 3.0 35.6 1.0 HG23 B:ILE92 3.1 77.1 1.0 CE2 B:PHE96 3.3 48.4 1.0 CG B:PRO5 3.4 39.2 1.0 HB3 B:PRO5 3.5 42.7 1.0 C3 B:VVF401 3.6 20.0 0.3 HG3 B:PRO5 3.6 46.9 1.0 HD2 B:PHE96 3.8 73.4 1.0 CD2 B:PHE96 4.0 61.2 1.0 CA B:PRO5 4.0 36.0 1.0 CB B:ILE92 4.1 60.7 1.0 HB B:ILE92 4.1 72.7 1.0 HB2 B:TYR68 4.1 39.8 1.0 C B:PRO5 4.2 27.9 1.0 CZ B:PHE96 4.3 50.5 1.0 HZ B:PHE96 4.3 60.5 1.0 C B:VVF401 4.3 20.0 0.3 HA B:THR7 4.3 45.9 1.0 H B:PHE6 4.3 39.5 1.0 O B:PHE6 4.4 36.0 1.0 N B:PHE6 4.4 33.0 1.0 HA B:PRO5 4.5 43.1 1.0 HG13 B:ILE92 4.6 71.3 1.0 C B:PHE6 4.6 36.3 1.0 HB3 B:TYR68 4.7 39.8 1.0 HG1 B:THR7 4.7 49.7 1.0 HD2 B:TYR68 4.7 42.5 1.0 C4 B:VVF401 4.8 20.0 0.3 O B:PRO5 4.8 32.1 1.0 CD B:PRO5 4.8 33.0 1.0 CB B:TYR68 4.8 33.2 1.0 N B:THR7 4.9 40.2 1.0 HD12 B:ILE92 4.9 76.7 1.0 CG1 B:ILE92 4.9 59.5 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06D11 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 P06D11 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.28 F B:VVF401 0.0 20.0 0.3 C9 B:VVF401 1.4 20.0 0.3 F2 B:VVF401 2.1 20.0 0.3 F1 B:VVF401 2.2 20.0 0.3 C2 B:VVF401 2.4 20.0 0.3 C3 B:VVF401 2.6 20.0 0.3 HA B:THR7 2.8 45.9 1.0 HG21 B:ILE92 2.9 77.1 1.0 HG1 B:THR7 2.9 49.7 1.0 HE2 B:PHE96 3.0 58.0 1.0 OG1 B:THR7 3.5 41.4 1.0 CG2 B:ILE92 3.6 64.3 1.0 C1 B:VVF401 3.6 20.0 0.3 HZ B:PHE96 3.6 60.5 1.0 HG23 B:ILE92 3.7 77.1 1.0 CA B:THR7 3.7 38.3 1.0 CE2 B:PHE96 3.8 48.4 1.0 HG22 B:ILE92 3.8 77.1 1.0 C4 B:VVF401 4.0 20.0 0.3 HB2 B:PRO5 4.0 42.7 1.0 CZ B:PHE96 4.1 50.5 1.0 N B:THR7 4.1 40.2 1.0 CB B:THR7 4.1 35.1 1.0 HG23 B:THR7 4.2 69.8 1.0 O B:PHE6 4.2 36.0 1.0 C B:PHE6 4.4 36.3 1.0 H B:THR7 4.5 48.2 1.0 HD2 B:TYR68 4.6 42.5 1.0 HG13 B:ILE92 4.7 71.3 1.0 CG2 B:THR7 4.7 58.2 1.0 C B:VVF401 4.7 20.0 0.3 HD12 B:ILE92 4.8 76.7 1.0 HG2 B:PRO5 4.8 46.9 1.0 N B:VVF401 4.8 20.0 0.3 C5 B:VVF401 4.8 20.0 0.3 C B:THR7 4.9 37.6 1.0 CB B:ILE92 4.9 60.7 1.0 CD2 B:PHE96 5.0 61.2 1.0 HB B:THR7 5.0 42.0 1.0 CB B:PRO5 5.0 35.6 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P06D11 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 P06D11 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.28 F1 B:VVF401 0.0 20.0 0.3 C9 B:VVF401 1.3 20.0 0.3 F2 B:VVF401 2.1 20.0 0.3 F B:VVF401 2.2 20.0 0.3 C2 B:VVF401 2.4 20.0 0.3 HD2 B:TYR68 2.9 42.5 1.0 HB2 B:TYR68 3.1 39.8 1.0 HB2 B:PRO5 3.1 42.7 1.0 HA B:THR7 3.2 45.9 1.0 C3 B:VVF401 3.2 20.0 0.3 N B:THR7 3.2 40.2 1.0 C1 B:VVF401 3.2 20.0 0.3 HG1 B:THR7 3.3 49.7 1.0 HG2 B:PRO5 3.4 46.9 1.0 H B:THR7 3.4 48.2 1.0 C B:PHE6 3.4 36.3 1.0 OG1 B:THR7 3.4 41.4 1.0 CD2 B:TYR68 3.5 35.5 1.0 HE2 B:PHE96 3.6 58.0 1.0 C B:PRO5 3.6 27.9 1.0 O B:PHE6 3.7 36.0 1.0 CA B:THR7 3.7 38.3 1.0 N B:PHE6 3.7 33.0 1.0 O B:PRO5 3.8 32.1 1.0 CB B:TYR68 3.8 33.2 1.0 HA B:PHE6 3.8 37.9 1.0 CB B:PRO5 3.9 35.6 1.0 H B:PHE6 3.9 39.5 1.0 CA B:PHE6 3.9 31.7 1.0 CG B:TYR68 4.0 35.3 1.0 HG21 B:ILE92 4.1 77.1 1.0 CG B:PRO5 4.1 39.2 1.0 HB3 B:TYR68 4.1 39.8 1.0 CB B:THR7 4.1 35.1 1.0 CA B:PRO5 4.2 36.0 1.0 H B:ILE69 4.2 40.6 1.0 CE2 B:TYR68 4.3 35.8 1.0 HG22 B:ILE92 4.4 77.1 1.0 HE2 B:TYR68 4.4 42.9 1.0 C4 B:VVF401 4.4 20.0 0.3 O B:ILE69 4.5 31.8 1.0 C B:VVF401 4.5 20.0 0.3 CE2 B:PHE96 4.5 48.4 1.0 HG3 B:PRO5 4.7 46.9 1.0 CG2 B:ILE92 4.7 64.3 1.0 HB B:THR7 4.7 42.0 1.0 HB3 B:PRO5 4.7 42.7 1.0 HA B:PRO5 4.9 43.1 1.0 N B:ILE69 4.9 33.9 1.0 C B:THR7 5.0 37.6 1.0 C5 B:VVF401 5.0 20.0 0.3 HZ B:PHE96 5.0 60.5 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