Fluorine in PDB 7foa: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07H07 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07H07 From the F2X-Universal Library, PDB code: 7foa 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)	44.68 / 1.67
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.638, 81.971, 93.141, 90, 108.14, 90
R / Rfree (%)	24.2 / 27.8

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07H07 From the F2X-Universal Library (pdb code 7foa). 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 P07H07 From the F2X-Universal Library, PDB code: 7foa:
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 P07H07 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 P07H07 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.60 F B:VHO401 0.0 20.0 0.6 C4 B:VHO401 1.3 20.0 0.6 C3 B:VHO401 2.3 20.0 0.6 C5 B:VHO401 2.3 20.0 0.6 HE2 B:PHE96 3.0 60.6 1.0 HG1 B:THR7 3.1 58.1 1.0 HG21 B:ILE92 3.1 118.3 1.0 HA B:THR7 3.2 46.3 1.0 HB2 B:PRO5 3.3 62.9 1.0 C2 B:VHO401 3.6 20.0 0.6 C B:VHO401 3.6 20.0 0.6 HB2 B:TYR68 3.6 54.2 1.0 OG1 B:THR7 3.6 48.1 1.0 HD2 B:TYR68 3.6 96.8 1.0 HG2 B:PRO5 3.7 56.7 1.0 HG22 B:ILE92 3.8 118.3 1.0 CG2 B:ILE92 3.8 98.3 1.0 CE2 B:PHE96 3.9 50.2 1.0 N B:THR7 3.9 55.1 1.0 CA B:THR7 3.9 38.2 1.0 C B:PHE6 4.0 56.2 1.0 C1 B:VHO401 4.1 20.0 0.6 HZ B:PHE96 4.1 70.0 1.0 O B:PHE6 4.1 46.5 1.0 CD2 B:TYR68 4.1 80.3 1.0 HG23 B:ILE92 4.2 118.3 1.0 CB B:PRO5 4.2 52.1 1.0 CG B:PRO5 4.3 46.9 1.0 H B:THR7 4.3 66.5 1.0 CB B:TYR68 4.3 44.8 1.0 CB B:THR7 4.4 44.5 1.0 HB3 B:TYR68 4.4 54.2 1.0 CZ B:PHE96 4.4 58.0 1.0 N B:PHE6 4.5 33.2 1.0 C B:PRO5 4.5 55.6 1.0 CG B:TYR68 4.5 44.4 1.0 H B:PHE6 4.5 40.3 1.0 HG3 B:PRO5 4.6 56.7 1.0 HD12 B:ILE92 4.6 118.6 1.0 O B:PRO5 4.6 34.5 1.0 O B:VHO401 4.7 20.0 0.6 CA B:PHE6 4.7 50.1 1.0 HA B:PHE6 4.8 60.6 1.0 HB3 B:PRO5 4.8 62.9 1.0 HG13 B:ILE92 4.9 109.7 1.0 C6 B:VHO401 4.9 20.0 0.6 CE2 B:TYR68 4.9 80.5 1.0 CD2 B:PHE96 4.9 68.4 1.0 HD2 B:PHE96 5.0 82.5 1.0 HG23 B:THR7 5.0 72.0 1.0 CA B:PRO5 5.0 34.0 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P07H07 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 P07H07 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:20.0 occ:0.56 F B:VHO402 0.0 20.0 0.6 C4 B:VHO402 1.3 20.0 0.6 C3 B:VHO402 2.3 20.0 0.6 C5 B:VHO402 2.3 20.0 0.6 HD11 B:ILE282 3.1 122.6 1.0 HA3 B:GLY235 3.4 57.1 1.0 C2 B:VHO402 3.5 20.0 0.6 C B:VHO402 3.5 20.0 0.6 HA2 B:GLY235 3.5 57.1 1.0 H B:GLY235 3.7 59.7 1.0 CA B:GLY235 3.8 47.2 1.0 HD21 B:LEU283 3.8 73.6 1.0 HB3 B:TYR279 3.9 80.9 1.0 N B:GLY235 4.0 49.4 1.0 CD1 B:TYR279 4.0 110.9 1.0 C1 B:VHO402 4.0 20.0 0.6 CD1 B:ILE282 4.1 101.8 1.0 HD11 B:LEU283 4.1 75.6 1.0 CG B:TYR279 4.1 95.1 1.0 HD1 B:TYR279 4.1 133.5 1.0 O B:MET232 4.2 47.1 1.0 HD12 B:ILE282 4.4 122.6 1.0 CE1 B:TYR279 4.4 107.1 1.0 HD13 B:ILE282 4.4 122.6 1.0 CB B:TYR279 4.5 67.1 1.0 O B:ALA231 4.5 46.2 1.0 CD2 B:TYR279 4.6 104.3 1.0 O B:VHO402 4.7 20.0 0.6 CD2 B:LEU283 4.7 60.9 1.0 C B:PHE234 4.7 46.0 1.0 HB2 B:TYR279 4.8 80.9 1.0 HE1 B:TYR279 4.8 128.9 1.0 HG12 B:ILE282 4.8 98.7 1.0 CZ B:TYR279 4.9 105.2 1.0 C B:MET232 4.9 29.9 1.0 HA B:MET232 4.9 36.8 1.0 CE2 B:TYR279 4.9 104.6 1.0 HG B:LEU283 4.9 71.9 1.0 CG1 B:ILE282 5.0 81.9 1.0 CD1 B:LEU283 5.0 62.6 1.0 HD2 B:TYR279 5.0 125.5 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