Fluorine in PDB 7fll: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library, PDB code: 7fll 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)	41.00 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.985, 82.009, 93.303, 90, 108.1, 90
R / Rfree (%)	20.6 / 23.6

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library (pdb code 7fll). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library, PDB code: 7fll:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 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 P05E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.34 F2 A:VLI2101 0.0 20.0 0.3 C9 A:VLI2101 1.3 20.0 0.3 F1 A:VLI2101 2.1 20.0 0.3 F A:VLI2101 2.1 20.0 0.3 C8 A:VLI2101 2.3 20.0 0.3 HE A:ARG2056 2.3 70.5 1.0 HH11 A:ARG2056 2.5 68.6 1.0 C7 A:VLI2101 2.7 20.0 0.3 NE A:ARG2056 2.8 58.8 1.0 O A:VLI2101 2.9 20.0 0.3 NH1 A:ARG2056 3.0 57.1 1.0 C4 A:VLI2101 3.1 20.0 0.3 CZ A:ARG2056 3.2 58.1 1.0 O1 A:VLI2101 3.5 20.0 0.3 N A:VLI2101 3.6 20.0 0.3 HH12 A:ARG2056 3.6 68.6 1.0 HD3 A:ARG2056 3.7 66.9 1.0 C3 A:VLI2101 3.7 20.0 0.3 C5 A:VLI2101 3.8 20.0 0.3 CD A:ARG2056 3.8 55.8 1.0 NH2 A:ARG2056 4.3 62.2 1.0 HD2 A:ARG2056 4.5 66.9 1.0 HH21 A:ARG2056 4.7 74.6 1.0 HG2 A:ARG2056 4.7 64.8 1.0 HH22 A:ARG2056 4.8 74.6 1.0 CG A:ARG2056 4.8 54.0 1.0 HD22 A:LEU2010 4.8 58.9 1.0 HG3 A:ARG2056 4.8 64.8 1.0 C2 A:VLI2101 4.9 20.0 0.3 C6 A:VLI2101 5.0 20.0 0.3

Fluorine binding site 2 out of 6 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 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 P05E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.34 F A:VLI2101 0.0 20.0 0.3 C9 A:VLI2101 1.3 20.0 0.3 F2 A:VLI2101 2.1 20.0 0.3 F1 A:VLI2101 2.1 20.0 0.3 C8 A:VLI2101 2.4 20.0 0.3 HE A:ARG2056 2.6 70.5 1.0 HD3 A:ARG2056 2.6 66.9 1.0 O1 A:VLI2101 2.6 20.0 0.3 NE A:ARG2056 3.0 58.8 1.0 C7 A:VLI2101 3.1 20.0 0.3 O A:VLI2101 3.1 20.0 0.3 CD A:ARG2056 3.2 55.8 1.0 HG2 A:ARG2056 3.5 64.8 1.0 C4 A:VLI2101 3.7 20.0 0.3 CG A:ARG2056 3.9 54.0 1.0 CZ A:ARG2056 4.0 58.1 1.0 HD2 A:ARG2056 4.0 66.9 1.0 HH11 A:ARG2056 4.1 68.6 1.0 HG3 A:ARG2056 4.3 64.8 1.0 C3 A:VLI2101 4.4 20.0 0.3 NH1 A:ARG2056 4.4 57.1 1.0 N A:VLI2101 4.4 20.0 0.3 C5 A:VLI2101 4.7 20.0 0.3 NH2 A:ARG2056 4.9 62.2 1.0 HH21 A:ARG2056 5.0 74.6 1.0

Fluorine binding site 3 out of 6 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 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 P05E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:20.0 occ:0.34 F1 A:VLI2101 0.0 20.0 0.3 C9 A:VLI2101 1.3 20.0 0.3 F2 A:VLI2101 2.1 20.0 0.3 F A:VLI2101 2.1 20.0 0.3 C8 A:VLI2101 2.4 20.0 0.3 C4 A:VLI2101 2.8 20.0 0.3 C3 A:VLI2101 2.9 20.0 0.3 O1 A:VLI2101 3.0 20.0 0.3 C7 A:VLI2101 3.7 20.0 0.3 HE A:ARG2056 4.0 70.5 1.0 C5 A:VLI2101 4.1 20.0 0.3 C2 A:VLI2101 4.2 20.0 0.3 O A:VLI2101 4.2 20.0 0.3 NE A:ARG2056 4.4 58.8 1.0 HD3 A:ARG2056 4.5 66.9 1.0 N A:VLI2101 4.5 20.0 0.3 HH11 A:ARG2056 4.6 68.6 1.0

Fluorine binding site 4 out of 6 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 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 4 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.30 F2 B:VLI401 0.0 20.0 0.3 C9 B:VLI401 1.3 20.0 0.3 F1 B:VLI401 2.1 20.0 0.3 F B:VLI401 2.1 20.0 0.3 C8 B:VLI401 2.4 20.0 0.3 C4 B:VLI401 2.8 20.0 0.3 C3 B:VLI401 2.8 20.0 0.3 O1 B:VLI401 2.9 20.0 0.3 C7 B:VLI401 3.8 20.0 0.3 C2 B:VLI401 4.0 20.0 0.3 C5 B:VLI401 4.0 20.0 0.3 O B:VLI401 4.5 20.0 0.3 N B:VLI401 4.5 20.0 0.3 HE21 B:GLN70 4.8 67.3 1.0 C1 B:VLI401 4.9 20.0 0.3 HH B:TYR68 5.0 59.6 1.0 C6 B:VLI401 5.0 20.0 0.3 HE2 B:LYS88 5.0 96.5 1.0

Fluorine binding site 5 out of 6 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 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 5 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.30 F B:VLI401 0.0 20.0 0.3 C9 B:VLI401 1.3 20.0 0.3 F2 B:VLI401 2.1 20.0 0.3 F1 B:VLI401 2.1 20.0 0.3 C8 B:VLI401 2.4 20.0 0.3 HE2 B:LYS88 2.9 96.5 1.0 C7 B:VLI401 3.0 20.0 0.3 C4 B:VLI401 3.0 20.0 0.3 O B:VLI401 3.5 20.0 0.3 O1 B:VLI401 3.6 20.0 0.3 N B:VLI401 3.6 20.0 0.3 C5 B:VLI401 3.6 20.0 0.3 C3 B:VLI401 3.7 20.0 0.3 CE B:LYS88 3.7 80.4 1.0 HE3 B:LYS88 3.8 96.5 1.0 HZ1 B:LYS88 4.1 105.2 1.0 HG2 B:LYS88 4.4 73.6 1.0 NZ B:LYS88 4.4 87.6 1.0 HZ3 B:LYS88 4.6 105.2 1.0 C6 B:VLI401 4.6 20.0 0.3 C2 B:VLI401 4.7 20.0 0.3 CD B:LYS88 4.8 70.0 1.0 HD2 B:LYS88 5.0 83.9 1.0

Fluorine binding site 6 out of 6 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 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 6 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P05E12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.0 occ:0.30 F1 B:VLI401 0.0 20.0 0.3 C9 B:VLI401 1.3 20.0 0.3 F2 B:VLI401 2.1 20.0 0.3 F B:VLI401 2.1 20.0 0.3 C8 B:VLI401 2.4 20.0 0.3 O1 B:VLI401 2.6 20.0 0.3 C7 B:VLI401 3.2 20.0 0.3 O B:VLI401 3.3 20.0 0.3 C4 B:VLI401 3.7 20.0 0.3 C3 B:VLI401 4.3 20.0 0.3 N B:VLI401 4.4 20.0 0.3 HE2 B:LYS88 4.4 96.5 1.0 C5 B:VLI401 4.6 20.0 0.3 HH B:TYR68 4.6 59.6 1.0 HZ1 B:LYS88 4.7 105.2 1.0 HE3 B:LYS88 4.8 96.5 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