Fluorine in PDB 5su7: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E12 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E12 From the F2X-Universal Library, PDB code: 5su7 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)	44.75 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.391, 81.818, 93.717, 90, 108.03, 90
R / Rfree (%)	31.8 / 34.6

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E12 From the F2X-Universal Library (pdb code 5su7). 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 P03E12 From the F2X-Universal Library, PDB code: 5su7:
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 P03E12 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 P03E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.92 F1 B:V3R401 0.0 20.0 0.9 C7 B:V3R401 1.3 20.0 0.9 C6 B:V3R401 2.3 20.0 0.9 C8 B:V3R401 2.3 20.0 0.9 HG2 B:PRO5 2.5 81.2 1.0 HB2 B:PRO5 2.6 104.5 1.0 F B:V3R401 2.6 20.0 0.9 HB3 B:TYR68 2.8 59.9 1.0 HB2 B:TYR68 2.9 59.9 1.0 CG B:PRO5 3.2 67.0 1.0 CB B:TYR68 3.3 49.2 1.0 CB B:PRO5 3.3 86.4 1.0 HG3 B:PRO5 3.4 81.2 1.0 C5 B:V3R401 3.5 20.0 0.9 HE2 B:PHE96 3.6 91.6 1.0 C9 B:V3R401 3.6 20.0 0.9 CG B:TYR68 3.9 66.6 1.0 HB3 B:PRO5 3.9 104.5 1.0 C4 B:V3R401 4.0 20.0 0.9 HE1 B:PHE89 4.0 101.3 1.0 HD2 B:TYR68 4.1 111.0 1.0 HB B:ILE92 4.2 136.9 1.0 CD2 B:TYR68 4.2 91.8 1.0 C B:PRO5 4.3 103.8 1.0 HD1 B:PHE89 4.4 140.9 1.0 CA B:PRO5 4.4 54.9 1.0 HG23 B:VAL93 4.4 177.7 1.0 HG13 B:ILE92 4.5 121.0 1.0 O B:PRO5 4.5 74.3 1.0 CD B:PRO5 4.5 50.8 1.0 CE2 B:PHE96 4.5 75.6 1.0 HA B:TYR68 4.6 67.9 1.0 CA B:TYR68 4.6 55.9 1.0 CE1 B:PHE89 4.6 83.8 1.0 CD1 B:TYR68 4.6 48.8 1.0 HD2 B:PRO5 4.6 61.8 1.0 N B:PHE6 4.7 49.4 1.0 HD1 B:TYR68 4.8 59.4 1.0 CD1 B:PHE89 4.8 116.8 1.0 H B:PHE6 4.8 60.1 1.0 HG22 B:VAL93 4.9 177.7 1.0 HG22 B:ILE92 5.0 135.0 1.0 HA B:THR7 5.0 54.4 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P03E12 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 P03E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.92 F B:V3R401 0.0 20.0 0.9 C8 B:V3R401 1.3 20.0 0.9 C7 B:V3R401 2.3 20.0 0.9 C9 B:V3R401 2.3 20.0 0.9 F1 B:V3R401 2.6 20.0 0.9 HB3 B:TYR68 2.8 59.9 1.0 HD1 B:PHE89 2.8 140.9 1.0 HD1 B:TYR68 3.1 59.4 1.0 CD1 B:TYR68 3.2 48.8 1.0 HB2 B:GLU83 3.2 195.0 1.0 CG B:TYR68 3.3 66.6 1.0 HG2 B:GLU83 3.4 218.3 1.0 CB B:TYR68 3.4 49.2 1.0 HE1 B:PHE89 3.5 101.3 1.0 C4 B:V3R401 3.5 20.0 0.9 C6 B:V3R401 3.6 20.0 0.9 CD1 B:PHE89 3.6 116.8 1.0 HB3 B:GLU83 3.7 195.0 1.0 HB2 B:TYR68 3.8 59.9 1.0 HG2 B:PRO5 3.8 81.2 1.0 CE1 B:TYR68 3.8 58.4 1.0 CB B:GLU83 3.8 161.8 1.0 CE1 B:PHE89 3.9 83.8 1.0 CD2 B:TYR68 4.0 91.8 1.0 C5 B:V3R401 4.0 20.0 0.9 CG B:GLU83 4.1 181.2 1.0 HG13 B:ILE92 4.1 121.0 1.0 HE1 B:TYR68 4.2 70.9 1.0 HA B:PHE89 4.3 106.1 1.0 CZ B:TYR68 4.5 71.6 1.0 HD2 B:TYR68 4.5 111.0 1.0 HG3 B:PRO5 4.5 81.2 1.0 CE2 B:TYR68 4.6 82.1 1.0 CG B:PRO5 4.6 67.0 1.0 HG3 B:GLU83 4.7 218.3 1.0 CA B:TYR68 4.7 55.9 1.0 CG B:PHE89 4.8 115.5 1.0 C3 B:V3R401 4.8 20.0 0.9 H B:TYR68 4.8 72.7 1.0 HB2 B:PHE89 4.8 121.2 1.0 C2 B:V3R401 4.9 20.0 0.9 N B:TYR68 4.9 59.9 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