Fluorine in PDB 7fkr: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E11 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E11 From the F2X-Universal Library, PDB code: 7fkr 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)	44.53 / 1.69
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.814, 82.024, 93.603, 90, 107.94, 90
R / Rfree (%)	20.5 / 24.2

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E11 From the F2X-Universal Library (pdb code 7fkr). 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 P04E11 From the F2X-Universal Library, PDB code: 7fkr:
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 P04E11 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 P04E11 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.66 F1 A:VQ62101 0.0 20.0 0.7 C2 A:VQ62101 1.3 20.0 0.7 C1 A:VQ62101 2.2 20.0 0.7 C3 A:VQ62101 2.4 20.0 0.7 C6 A:VQ62101 2.9 20.0 0.7 C7 A:VQ62101 2.9 20.0 0.7 HH12 A:ARG1962 3.0 107.1 1.0 HH22 A:ARG1962 3.1 97.0 1.0 N A:VQ62101 3.2 20.0 0.7 O1 A:VQ62101 3.3 20.0 0.7 NH1 A:ARG1962 3.3 89.1 1.0 NH2 A:ARG1962 3.4 80.8 1.0 O A:VQ62101 3.4 20.0 0.7 C A:VQ62101 3.5 20.0 0.7 CZ A:ARG1962 3.5 88.7 1.0 C4 A:VQ62101 3.5 20.0 0.7 HH11 A:ARG1962 3.9 107.1 1.0 HH21 A:ARG1962 3.9 97.0 1.0 C5 A:VQ62101 4.0 20.0 0.7 O2 A:SO42102 4.1 30.0 1.0 HH22 A:ARG2013 4.1 55.5 1.0 NH2 A:ARG2013 4.3 46.1 1.0 O A:HOH2226 4.3 30.0 1.0 HH21 A:ARG2013 4.4 55.5 1.0 O3 A:SO42102 4.4 30.0 1.0 NE A:ARG1962 4.5 92.5 1.0 O1 A:SO42102 4.6 30.0 1.0 C8 A:VQ62101 4.6 20.0 0.7 S A:SO42102 4.6 30.0 1.0 F A:VQ62101 4.6 20.0 0.7 HE A:ARG1962 4.9 111.1 1.0 HD2 A:ARG1962 4.9 120.8 1.0 CZ A:ARG2013 4.9 47.1 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04E11 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 P04E11 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.66 F A:VQ62101 0.0 20.0 0.7 C4 A:VQ62101 1.3 20.0 0.7 C5 A:VQ62101 2.2 20.0 0.7 C3 A:VQ62101 2.3 20.0 0.7 C6 A:VQ62101 2.8 20.0 0.7 HG23 A:ILE2059 3.0 54.3 1.0 HG21 A:ILE2059 3.3 54.3 1.0 C A:VQ62101 3.5 20.0 0.7 CG2 A:ILE2059 3.5 45.2 1.0 HG22 A:ILE2059 3.5 54.3 1.0 C2 A:VQ62101 3.5 20.0 0.7 HD2 A:TYR2063 3.6 62.0 1.0 HD2 A:ARG2013 3.7 53.1 1.0 N A:VQ62101 3.7 20.0 0.7 C1 A:VQ62101 4.0 20.0 0.7 C10 A:VQ62101 4.0 20.0 0.7 C7 A:VQ62101 4.2 20.0 0.7 O A:VQ62101 4.3 20.0 0.7 HB2 A:TYR2063 4.3 62.7 1.0 O A:HOH2226 4.3 30.0 1.0 HG2 A:ARG2013 4.3 49.4 1.0 C8 A:VQ62101 4.3 20.0 0.7 HG3 A:ARG2013 4.4 49.4 1.0 CD2 A:TYR2063 4.5 51.6 1.0 CD A:ARG2013 4.5 44.2 1.0 F1 A:VQ62101 4.6 20.0 0.7 CG A:ARG2013 4.7 41.0 1.0 OG1 A:THR2017 4.9 35.9 1.0 CB A:ILE2059 4.9 41.1 1.0 HE2 A:TYR2063 5.0 70.8 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