Fluorine in PDB 7fko: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E07 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E07 From the F2X-Universal Library, PDB code: 7fko 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)	40.96 / 1.51
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89, 81.918, 93.824, 90, 108.61, 90
R / Rfree (%)	20.8 / 23.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E07 From the F2X-Universal Library (pdb code 7fko). 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 P04E07 From the F2X-Universal Library, PDB code: 7fko:
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 P04E07 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 P04E07 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.46 F A:WBF2101 0.0 20.0 0.5 C4 A:WBF2101 1.3 20.0 0.5 C5 A:WBF2101 2.3 20.0 0.5 C3 A:WBF2101 2.3 20.0 0.5 S A:WBF2101 3.0 20.0 0.5 N A:WBF2101 3.1 20.0 0.5 HB2 A:ASN1990 3.3 45.0 1.0 C A:WBF2101 3.5 20.0 0.5 C2 A:WBF2101 3.5 20.0 0.5 HA A:HIS1888 3.6 38.0 1.0 HA A:ASN1990 3.7 41.5 1.0 O A:PHE1989 3.7 32.1 1.0 C A:PHE1989 3.8 35.0 1.0 N A:ASN1990 3.8 31.3 1.0 CD2 A:HIS1888 3.8 38.7 1.0 C6 A:WBF2101 3.9 20.0 0.5 HD2 A:HIS1888 3.9 46.5 1.0 N1 A:WBF2101 3.9 20.0 0.5 HB3 A:LEU1988 4.0 44.8 1.0 CA A:ASN1990 4.0 34.5 1.0 C7 A:WBF2101 4.0 20.0 0.5 C1 A:WBF2101 4.0 20.0 0.5 CB A:ASN1990 4.1 37.5 1.0 NE2 A:HIS1888 4.1 40.7 1.0 H A:ASN1990 4.2 37.6 1.0 CG A:HIS1888 4.2 33.1 1.0 HD22 A:ASN1990 4.3 56.4 1.0 HE2 A:HIS1888 4.4 48.9 1.0 H A:LEU1889 4.4 37.6 1.0 H A:PHE1989 4.5 41.5 1.0 N A:PHE1989 4.5 34.5 1.0 ND1 A:HIS1888 4.5 44.4 1.0 CA A:HIS1888 4.5 31.6 1.0 CE1 A:HIS1888 4.6 46.2 1.0 CA A:PHE1989 4.6 34.8 1.0 HB3 A:HIS1888 4.6 37.2 1.0 CB A:HIS1888 4.7 30.9 1.0 HA A:PHE1989 4.7 41.8 1.0 HB3 A:ASN1990 4.8 45.0 1.0 ND2 A:ASN1990 4.8 46.9 1.0 CG A:ASN1990 4.9 35.7 1.0 CB A:LEU1988 4.9 37.2 1.0 C A:LEU1988 4.9 33.4 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E07 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 P04E07 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.44 F B:WBF401 0.0 20.0 0.4 C4 B:WBF401 1.3 20.0 0.4 C5 B:WBF401 2.2 20.0 0.4 HG1 B:THR7 2.4 52.5 1.0 C3 B:WBF401 2.5 20.0 0.4 OG1 B:THR7 3.1 43.7 1.0 HB2 B:TYR68 3.2 46.1 1.0 C6 B:WBF401 3.2 20.0 0.4 S B:WBF401 3.4 20.0 0.4 C B:WBF401 3.5 20.0 0.4 CG B:TYR68 3.5 42.5 1.0 CD2 B:TYR68 3.5 41.5 1.0 HD2 B:TYR68 3.6 49.9 1.0 C2 B:WBF401 3.6 20.0 0.4 CB B:TYR68 3.7 38.3 1.0 HB3 B:TYR68 3.8 46.1 1.0 HA B:THR7 3.8 50.9 1.0 C1 B:WBF401 4.0 20.0 0.4 CE2 B:TYR68 4.1 45.9 1.0 CD1 B:TYR68 4.1 40.4 1.0 HB2 B:PRO5 4.1 48.0 1.0 CB B:THR7 4.1 38.0 1.0 HG2 B:PRO5 4.2 47.0 1.0 N B:THR7 4.2 43.2 1.0 HE2 B:PHE96 4.2 61.4 1.0 CA B:THR7 4.3 42.4 1.0 HG21 B:ILE92 4.3 80.9 1.0 H B:THR7 4.4 51.9 1.0 HE21 B:GLN70 4.4 58.8 1.0 HD1 B:TYR68 4.5 48.5 1.0 HE2 B:TYR68 4.5 55.2 1.0 HG23 B:THR7 4.6 69.0 1.0 CZ B:TYR68 4.6 47.9 1.0 CE1 B:TYR68 4.6 45.8 1.0 C7 B:WBF401 4.6 20.0 0.4 C B:PHE6 4.7 45.5 1.0 HD12 B:ILE92 4.8 78.9 1.0 HB B:THR7 4.8 45.6 1.0 CG2 B:THR7 4.9 57.4 1.0 CB B:PRO5 5.0 39.9 1.0 CG B:PRO5 5.0 39.1 1.0 HE22 B:GLN70 5.0 58.8 1.0 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