Fluorine in PDB 5qya: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A, PDB code: 5qya was solved by M.S.Weiss, J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.70 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.110, 81.726, 93.682, 90.00, 108.54, 90.00
R / Rfree (%)	21.8 / 21.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A (pdb code 5qya). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A, PDB code: 5qya:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


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 F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:34.3 occ:0.21 F1 A:SY42101 0.0 34.3 0.2 F1 A:SY42101 0.0 34.3 0.2 F1 A:SY42101 0.0 34.3 0.2 C6 A:SY42101 1.3 34.1 0.2 C6 A:SY42101 1.3 34.1 0.2 C6 A:SY42101 1.3 34.1 0.2 O A:HOH2252 2.2 27.2 0.1 O A:HOH2252 2.2 27.2 0.1 O A:HOH2252 2.3 31.0 0.2 C7 A:SY42101 2.3 36.7 0.2 C7 A:SY42101 2.3 36.7 0.2 C7 A:SY42101 2.3 36.7 0.2 C5 A:SY42101 2.4 32.5 0.2 C5 A:SY42101 2.4 32.5 0.2 C5 A:SY42101 2.4 32.5 0.2 CZ A:PHE1890 2.7 30.3 0.2 CZ A:PHE1890 2.7 27.0 0.1 CZ A:PHE1890 2.7 27.0 0.1 N1 A:SY42101 2.8 32.2 0.2 N1 A:SY42101 2.8 32.2 0.2 N1 A:SY42101 2.8 32.2 0.2 CE2 A:PHE1890 3.0 28.6 0.2 CE2 A:PHE1890 3.0 26.5 0.1 CE2 A:PHE1890 3.0 26.5 0.1 ND1 A:HIS1888 3.1 24.9 0.2 CZ A:PHE1890 3.1 30.1 0.2 CZ A:PHE1890 3.1 30.1 0.2 CZ A:PHE1890 3.1 30.1 0.2 ND1 A:HIS1888 3.2 25.2 0.1 ND1 A:HIS1888 3.2 25.2 0.1 CE2 A:PHE1890 3.3 29.7 0.2 CE2 A:PHE1890 3.3 29.7 0.2 CE2 A:PHE1890 3.3 29.7 0.2 C8 A:SY42101 3.6 36.4 0.2 C8 A:SY42101 3.6 36.4 0.2 C8 A:SY42101 3.6 36.4 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 CE1 A:PHE1890 3.7 29.8 0.2 CE1 A:PHE1890 3.7 26.9 0.1 CE1 A:PHE1890 3.7 26.9 0.1 CG A:HIS1888 3.8 25.1 0.2 CG A:HIS1888 3.8 25.2 0.1 CG A:HIS1888 3.8 25.2 0.1 CB A:HIS1888 3.9 25.3 0.2 CB A:HIS1888 3.9 25.2 0.1 CB A:HIS1888 3.9 25.2 0.1 CG A:HIS1888 3.9 31.3 0.2 CG A:HIS1888 3.9 31.3 0.2 CG A:HIS1888 3.9 31.3 0.2 ND1 A:HIS1888 4.0 32.7 0.2 ND1 A:HIS1888 4.0 32.7 0.2 ND1 A:HIS1888 4.0 32.7 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CB A:HIS1888 4.0 29.9 0.2 CB A:HIS1888 4.0 29.9 0.2 CB A:HIS1888 4.0 29.9 0.2 CE1 A:HIS1888 4.0 25.7 0.2 CE1 A:HIS1888 4.0 25.4 0.1 CE1 A:HIS1888 4.0 25.4 0.1 C3 A:SY42101 4.1 34.5 0.2 C3 A:SY42101 4.1 34.5 0.2 C3 A:SY42101 4.1 34.5 0.2 CD2 A:PHE1890 4.2 27.7 0.2 CD2 A:PHE1890 4.2 26.2 0.1 CD2 A:PHE1890 4.2 26.2 0.1 CD2 A:PHE1890 4.3 28.3 0.2 CD2 A:PHE1890 4.3 28.3 0.2 CD2 A:PHE1890 4.3 28.3 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD1 A:PHE1890 4.6 28.9 0.2 CD1 A:PHE1890 4.7 26.6 0.1 CD1 A:PHE1890 4.7 26.6 0.1 CD1 A:LEU1988 4.7 38.6 0.2 CD1 A:LEU1988 4.7 38.6 0.2 CD1 A:LEU1988 4.7 38.6 0.2 F A:SY42101 4.7 35.2 0.2 F A:SY42101 4.7 35.2 0.2 F A:SY42101 4.7 35.2 0.2 CD1 A:LEU1988 4.7 31.8 0.1 CD1 A:LEU1988 4.7 31.8 0.1 CD1 A:LEU1988 4.8 35.9 0.2 CD2 A:HIS1888 4.8 25.3 0.1 CD2 A:HIS1888 4.8 25.3 0.1 CD1 A:PHE1890 4.8 29.2 0.2 CD1 A:PHE1890 4.8 29.2 0.2 CD1 A:PHE1890 4.8 29.2 0.2 CG A:PHE1890 4.9 26.4 0.2 CG A:PHE1890 4.9 25.8 0.1 CG A:PHE1890 4.9 25.8 0.1 CD2 A:HIS1888 4.9 25.2 0.2 NE2 A:HIS1888 4.9 25.1 0.1 NE2 A:HIS1888 4.9 25.1 0.1 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 5.0 24.4 0.2 CG A:PHE1890 5.0 27.0 0.2 CG A:PHE1890 5.0 27.0 0.2 CG A:PHE1890 5.0 27.0 0.2 O A:HOH2225 5.0 36.9 1.0

Fluorine binding site 2 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


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 F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:34.3 occ:0.21 F1 A:SY42101 0.0 34.3 0.2 F1 A:SY42101 0.0 34.3 0.2 F1 A:SY42101 0.0 34.3 0.2 C6 A:SY42101 1.3 34.1 0.2 C6 A:SY42101 1.3 34.1 0.2 C6 A:SY42101 1.3 34.1 0.2 O A:HOH2252 2.2 27.2 0.1 O A:HOH2252 2.2 27.2 0.1 O A:HOH2252 2.3 31.0 0.2 C7 A:SY42101 2.3 36.7 0.2 C7 A:SY42101 2.3 36.7 0.2 C7 A:SY42101 2.3 36.7 0.2 C5 A:SY42101 2.4 32.5 0.2 C5 A:SY42101 2.4 32.5 0.2 C5 A:SY42101 2.4 32.5 0.2 CZ A:PHE1890 2.7 30.3 0.2 CZ A:PHE1890 2.7 27.0 0.1 CZ A:PHE1890 2.7 27.0 0.1 N1 A:SY42101 2.8 32.2 0.2 N1 A:SY42101 2.8 32.2 0.2 N1 A:SY42101 2.8 32.2 0.2 CE2 A:PHE1890 3.0 28.6 0.2 CE2 A:PHE1890 3.0 26.5 0.1 CE2 A:PHE1890 3.0 26.5 0.1 ND1 A:HIS1888 3.1 24.9 0.2 CZ A:PHE1890 3.1 30.1 0.2 CZ A:PHE1890 3.1 30.1 0.2 CZ A:PHE1890 3.1 30.1 0.2 ND1 A:HIS1888 3.2 25.2 0.1 ND1 A:HIS1888 3.2 25.2 0.1 CE2 A:PHE1890 3.3 29.7 0.2 CE2 A:PHE1890 3.3 29.7 0.2 CE2 A:PHE1890 3.3 29.7 0.2 C8 A:SY42101 3.6 36.4 0.2 C8 A:SY42101 3.6 36.4 0.2 C8 A:SY42101 3.6 36.4 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 CE1 A:PHE1890 3.7 29.8 0.2 CE1 A:PHE1890 3.7 26.9 0.1 CE1 A:PHE1890 3.7 26.9 0.1 CG A:HIS1888 3.8 25.1 0.2 CG A:HIS1888 3.8 25.2 0.1 CG A:HIS1888 3.8 25.2 0.1 CB A:HIS1888 3.9 25.3 0.2 CB A:HIS1888 3.9 25.2 0.1 CB A:HIS1888 3.9 25.2 0.1 CG A:HIS1888 3.9 31.3 0.2 CG A:HIS1888 3.9 31.3 0.2 CG A:HIS1888 3.9 31.3 0.2 ND1 A:HIS1888 4.0 32.7 0.2 ND1 A:HIS1888 4.0 32.7 0.2 ND1 A:HIS1888 4.0 32.7 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CB A:HIS1888 4.0 29.9 0.2 CB A:HIS1888 4.0 29.9 0.2 CB A:HIS1888 4.0 29.9 0.2 CE1 A:HIS1888 4.0 25.7 0.2 CE1 A:HIS1888 4.0 25.4 0.1 CE1 A:HIS1888 4.0 25.4 0.1 C3 A:SY42101 4.1 34.5 0.2 C3 A:SY42101 4.1 34.5 0.2 C3 A:SY42101 4.1 34.5 0.2 CD2 A:PHE1890 4.2 27.7 0.2 CD2 A:PHE1890 4.2 26.2 0.1 CD2 A:PHE1890 4.2 26.2 0.1 CD2 A:PHE1890 4.3 28.3 0.2 CD2 A:PHE1890 4.3 28.3 0.2 CD2 A:PHE1890 4.3 28.3 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD1 A:PHE1890 4.6 28.9 0.2 CD1 A:PHE1890 4.7 26.6 0.1 CD1 A:PHE1890 4.7 26.6 0.1 CD1 A:LEU1988 4.7 38.6 0.2 CD1 A:LEU1988 4.7 38.6 0.2 CD1 A:LEU1988 4.7 38.6 0.2 F A:SY42101 4.7 35.2 0.2 F A:SY42101 4.7 35.2 0.2 F A:SY42101 4.7 35.2 0.2 CD1 A:LEU1988 4.7 31.8 0.1 CD1 A:LEU1988 4.7 31.8 0.1 CD1 A:LEU1988 4.8 35.9 0.2 CD2 A:HIS1888 4.8 25.3 0.1 CD2 A:HIS1888 4.8 25.3 0.1 CD1 A:PHE1890 4.8 29.2 0.2 CD1 A:PHE1890 4.8 29.2 0.2 CD1 A:PHE1890 4.8 29.2 0.2 CG A:PHE1890 4.9 26.4 0.2 CG A:PHE1890 4.9 25.8 0.1 CG A:PHE1890 4.9 25.8 0.1 CD2 A:HIS1888 4.9 25.2 0.2 NE2 A:HIS1888 4.9 25.1 0.1 NE2 A:HIS1888 4.9 25.1 0.1 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 5.0 24.4 0.2 CG A:PHE1890 5.0 27.0 0.2 CG A:PHE1890 5.0 27.0 0.2 CG A:PHE1890 5.0 27.0 0.2 O A:HOH2225 5.0 36.9 1.0

Fluorine binding site 3 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


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 F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:34.3 occ:0.21 F1 A:SY42101 0.0 34.3 0.2 F1 A:SY42101 0.0 34.3 0.2 F1 A:SY42101 0.0 34.3 0.2 C6 A:SY42101 1.3 34.1 0.2 C6 A:SY42101 1.3 34.1 0.2 C6 A:SY42101 1.3 34.1 0.2 O A:HOH2252 2.2 27.2 0.1 O A:HOH2252 2.2 27.2 0.1 O A:HOH2252 2.3 31.0 0.2 C7 A:SY42101 2.3 36.7 0.2 C7 A:SY42101 2.3 36.7 0.2 C7 A:SY42101 2.3 36.7 0.2 C5 A:SY42101 2.4 32.5 0.2 C5 A:SY42101 2.4 32.5 0.2 C5 A:SY42101 2.4 32.5 0.2 CZ A:PHE1890 2.7 30.3 0.2 CZ A:PHE1890 2.7 27.0 0.1 CZ A:PHE1890 2.7 27.0 0.1 N1 A:SY42101 2.8 32.2 0.2 N1 A:SY42101 2.8 32.2 0.2 N1 A:SY42101 2.8 32.2 0.2 CE2 A:PHE1890 3.0 28.6 0.2 CE2 A:PHE1890 3.0 26.5 0.1 CE2 A:PHE1890 3.0 26.5 0.1 ND1 A:HIS1888 3.1 24.9 0.2 CZ A:PHE1890 3.1 30.1 0.2 CZ A:PHE1890 3.1 30.1 0.2 CZ A:PHE1890 3.1 30.1 0.2 ND1 A:HIS1888 3.2 25.2 0.1 ND1 A:HIS1888 3.2 25.2 0.1 CE2 A:PHE1890 3.3 29.7 0.2 CE2 A:PHE1890 3.3 29.7 0.2 CE2 A:PHE1890 3.3 29.7 0.2 C8 A:SY42101 3.6 36.4 0.2 C8 A:SY42101 3.6 36.4 0.2 C8 A:SY42101 3.6 36.4 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 CE1 A:PHE1890 3.7 29.8 0.2 CE1 A:PHE1890 3.7 26.9 0.1 CE1 A:PHE1890 3.7 26.9 0.1 CG A:HIS1888 3.8 25.1 0.2 CG A:HIS1888 3.8 25.2 0.1 CG A:HIS1888 3.8 25.2 0.1 CB A:HIS1888 3.9 25.3 0.2 CB A:HIS1888 3.9 25.2 0.1 CB A:HIS1888 3.9 25.2 0.1 CG A:HIS1888 3.9 31.3 0.2 CG A:HIS1888 3.9 31.3 0.2 CG A:HIS1888 3.9 31.3 0.2 ND1 A:HIS1888 4.0 32.7 0.2 ND1 A:HIS1888 4.0 32.7 0.2 ND1 A:HIS1888 4.0 32.7 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CE1 A:PHE1890 4.0 30.2 0.2 CB A:HIS1888 4.0 29.9 0.2 CB A:HIS1888 4.0 29.9 0.2 CB A:HIS1888 4.0 29.9 0.2 CE1 A:HIS1888 4.0 25.7 0.2 CE1 A:HIS1888 4.0 25.4 0.1 CE1 A:HIS1888 4.0 25.4 0.1 C3 A:SY42101 4.1 34.5 0.2 C3 A:SY42101 4.1 34.5 0.2 C3 A:SY42101 4.1 34.5 0.2 CD2 A:PHE1890 4.2 27.7 0.2 CD2 A:PHE1890 4.2 26.2 0.1 CD2 A:PHE1890 4.2 26.2 0.1 CD2 A:PHE1890 4.3 28.3 0.2 CD2 A:PHE1890 4.3 28.3 0.2 CD2 A:PHE1890 4.3 28.3 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CE1 A:HIS1888 4.6 33.5 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD2 A:HIS1888 4.6 32.6 0.2 CD1 A:PHE1890 4.6 28.9 0.2 CD1 A:PHE1890 4.7 26.6 0.1 CD1 A:PHE1890 4.7 26.6 0.1 CD1 A:LEU1988 4.7 38.6 0.2 CD1 A:LEU1988 4.7 38.6 0.2 CD1 A:LEU1988 4.7 38.6 0.2 F A:SY42101 4.7 35.2 0.2 F A:SY42101 4.7 35.2 0.2 F A:SY42101 4.7 35.2 0.2 CD1 A:LEU1988 4.7 31.8 0.1 CD1 A:LEU1988 4.7 31.8 0.1 CD1 A:LEU1988 4.8 35.9 0.2 CD2 A:HIS1888 4.8 25.3 0.1 CD2 A:HIS1888 4.8 25.3 0.1 CD1 A:PHE1890 4.8 29.2 0.2 CD1 A:PHE1890 4.8 29.2 0.2 CD1 A:PHE1890 4.8 29.2 0.2 CG A:PHE1890 4.9 26.4 0.2 CG A:PHE1890 4.9 25.8 0.1 CG A:PHE1890 4.9 25.8 0.1 CD2 A:HIS1888 4.9 25.2 0.2 NE2 A:HIS1888 4.9 25.1 0.1 NE2 A:HIS1888 4.9 25.1 0.1 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 4.9 33.5 0.2 NE2 A:HIS1888 5.0 24.4 0.2 CG A:PHE1890 5.0 27.0 0.2 CG A:PHE1890 5.0 27.0 0.2 CG A:PHE1890 5.0 27.0 0.2 O A:HOH2225 5.0 36.9 1.0

Fluorine binding site 4 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


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 F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:35.2 occ:0.21 F A:SY42101 0.0 35.2 0.2 F A:SY42101 0.0 35.2 0.2 F A:SY42101 0.0 35.2 0.2 C8 A:SY42101 1.3 36.4 0.2 C8 A:SY42101 1.3 36.4 0.2 C8 A:SY42101 1.3 36.4 0.2 C3 A:SY42101 2.4 34.5 0.2 C3 A:SY42101 2.4 34.5 0.2 C3 A:SY42101 2.4 34.5 0.2 C7 A:SY42101 2.4 36.7 0.2 C7 A:SY42101 2.4 36.7 0.2 C7 A:SY42101 2.4 36.7 0.2 N A:SY42101 2.7 34.5 0.2 N A:SY42101 2.7 34.5 0.2 N A:SY42101 2.7 34.5 0.2 CE1 A:HIS1888 2.8 25.7 0.2 NE2 A:HIS1888 2.8 25.1 0.1 NE2 A:HIS1888 2.8 25.1 0.1 NE2 A:HIS1888 2.9 24.4 0.2 CE1 A:HIS1888 2.9 25.4 0.1 CE1 A:HIS1888 2.9 25.4 0.1 C1 A:SY42101 3.2 37.5 0.2 C1 A:SY42101 3.2 37.5 0.2 C1 A:SY42101 3.2 37.5 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2252 3.4 27.2 0.1 O A:HOH2252 3.4 27.2 0.1 ND1 A:HIS1888 3.5 24.9 0.2 NE2 A:HIS1888 3.6 33.5 0.2 NE2 A:HIS1888 3.6 33.5 0.2 NE2 A:HIS1888 3.6 33.5 0.2 C2 A:SY42101 3.6 37.0 0.2 C2 A:SY42101 3.6 37.0 0.2 C2 A:SY42101 3.6 37.0 0.2 CD2 A:HIS1888 3.6 25.3 0.1 CD2 A:HIS1888 3.6 25.3 0.1 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C6 A:SY42101 3.6 34.1 0.2 C6 A:SY42101 3.6 34.1 0.2 C6 A:SY42101 3.6 34.1 0.2 CD2 A:HIS1888 3.7 25.2 0.2 ND1 A:HIS1888 3.7 25.2 0.1 ND1 A:HIS1888 3.7 25.2 0.1 S A:SY42101 3.7 35.6 0.2 S A:SY42101 3.7 35.6 0.2 S A:SY42101 3.7 35.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 O A:HOH2247 3.9 42.3 0.2 O A:HOH2247 3.9 42.3 0.2 O A:HOH2247 3.9 42.3 0.2 CG A:HIS1888 4.0 25.1 0.2 C A:SY42101 4.0 37.7 0.2 C A:SY42101 4.0 37.7 0.2 C A:SY42101 4.0 37.7 0.2 CG A:HIS1888 4.1 25.2 0.1 CG A:HIS1888 4.1 25.2 0.1 C5 A:SY42101 4.1 32.5 0.2 C5 A:SY42101 4.1 32.5 0.2 C5 A:SY42101 4.1 32.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 O1 A:SY42101 4.6 34.1 0.2 O1 A:SY42101 4.6 34.1 0.2 O1 A:SY42101 4.6 34.1 0.2 CG A:HIS1888 4.6 31.3 0.2 CG A:HIS1888 4.6 31.3 0.2 CG A:HIS1888 4.6 31.3 0.2 F1 A:SY42101 4.7 34.3 0.2 F1 A:SY42101 4.7 34.3 0.2 F1 A:SY42101 4.7 34.3 0.2 O A:SY42101 4.8 35.5 0.2 O A:SY42101 4.8 35.5 0.2 O A:SY42101 4.8 35.5 0.2 ND1 A:HIS1888 4.9 32.7 0.2 ND1 A:HIS1888 4.9 32.7 0.2 ND1 A:HIS1888 4.9 32.7 0.2

Fluorine binding site 5 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


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 F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:35.2 occ:0.21 F A:SY42101 0.0 35.2 0.2 F A:SY42101 0.0 35.2 0.2 F A:SY42101 0.0 35.2 0.2 C8 A:SY42101 1.3 36.4 0.2 C8 A:SY42101 1.3 36.4 0.2 C8 A:SY42101 1.3 36.4 0.2 C3 A:SY42101 2.4 34.5 0.2 C3 A:SY42101 2.4 34.5 0.2 C3 A:SY42101 2.4 34.5 0.2 C7 A:SY42101 2.4 36.7 0.2 C7 A:SY42101 2.4 36.7 0.2 C7 A:SY42101 2.4 36.7 0.2 N A:SY42101 2.7 34.5 0.2 N A:SY42101 2.7 34.5 0.2 N A:SY42101 2.7 34.5 0.2 CE1 A:HIS1888 2.8 25.7 0.2 NE2 A:HIS1888 2.8 25.1 0.1 NE2 A:HIS1888 2.8 25.1 0.1 NE2 A:HIS1888 2.9 24.4 0.2 CE1 A:HIS1888 2.9 25.4 0.1 CE1 A:HIS1888 2.9 25.4 0.1 C1 A:SY42101 3.2 37.5 0.2 C1 A:SY42101 3.2 37.5 0.2 C1 A:SY42101 3.2 37.5 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2252 3.4 27.2 0.1 O A:HOH2252 3.4 27.2 0.1 ND1 A:HIS1888 3.5 24.9 0.2 NE2 A:HIS1888 3.6 33.5 0.2 NE2 A:HIS1888 3.6 33.5 0.2 NE2 A:HIS1888 3.6 33.5 0.2 C2 A:SY42101 3.6 37.0 0.2 C2 A:SY42101 3.6 37.0 0.2 C2 A:SY42101 3.6 37.0 0.2 CD2 A:HIS1888 3.6 25.3 0.1 CD2 A:HIS1888 3.6 25.3 0.1 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C6 A:SY42101 3.6 34.1 0.2 C6 A:SY42101 3.6 34.1 0.2 C6 A:SY42101 3.6 34.1 0.2 CD2 A:HIS1888 3.7 25.2 0.2 ND1 A:HIS1888 3.7 25.2 0.1 ND1 A:HIS1888 3.7 25.2 0.1 S A:SY42101 3.7 35.6 0.2 S A:SY42101 3.7 35.6 0.2 S A:SY42101 3.7 35.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 O A:HOH2247 3.9 42.3 0.2 O A:HOH2247 3.9 42.3 0.2 O A:HOH2247 3.9 42.3 0.2 CG A:HIS1888 4.0 25.1 0.2 C A:SY42101 4.0 37.7 0.2 C A:SY42101 4.0 37.7 0.2 C A:SY42101 4.0 37.7 0.2 CG A:HIS1888 4.1 25.2 0.1 CG A:HIS1888 4.1 25.2 0.1 C5 A:SY42101 4.1 32.5 0.2 C5 A:SY42101 4.1 32.5 0.2 C5 A:SY42101 4.1 32.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 O1 A:SY42101 4.6 34.1 0.2 O1 A:SY42101 4.6 34.1 0.2 O1 A:SY42101 4.6 34.1 0.2 CG A:HIS1888 4.6 31.3 0.2 CG A:HIS1888 4.6 31.3 0.2 CG A:HIS1888 4.6 31.3 0.2 F1 A:SY42101 4.7 34.3 0.2 F1 A:SY42101 4.7 34.3 0.2 F1 A:SY42101 4.7 34.3 0.2 O A:SY42101 4.8 35.5 0.2 O A:SY42101 4.8 35.5 0.2 O A:SY42101 4.8 35.5 0.2 ND1 A:HIS1888 4.9 32.7 0.2 ND1 A:HIS1888 4.9 32.7 0.2 ND1 A:HIS1888 4.9 32.7 0.2

Fluorine binding site 6 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


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 F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2101 b:35.2 occ:0.21 F A:SY42101 0.0 35.2 0.2 F A:SY42101 0.0 35.2 0.2 F A:SY42101 0.0 35.2 0.2 C8 A:SY42101 1.3 36.4 0.2 C8 A:SY42101 1.3 36.4 0.2 C8 A:SY42101 1.3 36.4 0.2 C3 A:SY42101 2.4 34.5 0.2 C3 A:SY42101 2.4 34.5 0.2 C3 A:SY42101 2.4 34.5 0.2 C7 A:SY42101 2.4 36.7 0.2 C7 A:SY42101 2.4 36.7 0.2 C7 A:SY42101 2.4 36.7 0.2 N A:SY42101 2.7 34.5 0.2 N A:SY42101 2.7 34.5 0.2 N A:SY42101 2.7 34.5 0.2 CE1 A:HIS1888 2.8 25.7 0.2 NE2 A:HIS1888 2.8 25.1 0.1 NE2 A:HIS1888 2.8 25.1 0.1 NE2 A:HIS1888 2.9 24.4 0.2 CE1 A:HIS1888 2.9 25.4 0.1 CE1 A:HIS1888 2.9 25.4 0.1 C1 A:SY42101 3.2 37.5 0.2 C1 A:SY42101 3.2 37.5 0.2 C1 A:SY42101 3.2 37.5 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2237 3.3 39.2 0.2 O A:HOH2252 3.4 27.2 0.1 O A:HOH2252 3.4 27.2 0.1 ND1 A:HIS1888 3.5 24.9 0.2 NE2 A:HIS1888 3.6 33.5 0.2 NE2 A:HIS1888 3.6 33.5 0.2 NE2 A:HIS1888 3.6 33.5 0.2 C2 A:SY42101 3.6 37.0 0.2 C2 A:SY42101 3.6 37.0 0.2 C2 A:SY42101 3.6 37.0 0.2 CD2 A:HIS1888 3.6 25.3 0.1 CD2 A:HIS1888 3.6 25.3 0.1 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C4 A:SY42101 3.6 34.8 0.2 C6 A:SY42101 3.6 34.1 0.2 C6 A:SY42101 3.6 34.1 0.2 C6 A:SY42101 3.6 34.1 0.2 CD2 A:HIS1888 3.7 25.2 0.2 ND1 A:HIS1888 3.7 25.2 0.1 ND1 A:HIS1888 3.7 25.2 0.1 S A:SY42101 3.7 35.6 0.2 S A:SY42101 3.7 35.6 0.2 S A:SY42101 3.7 35.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 CD2 A:HIS1888 3.8 32.6 0.2 O A:HOH2247 3.9 42.3 0.2 O A:HOH2247 3.9 42.3 0.2 O A:HOH2247 3.9 42.3 0.2 CG A:HIS1888 4.0 25.1 0.2 C A:SY42101 4.0 37.7 0.2 C A:SY42101 4.0 37.7 0.2 C A:SY42101 4.0 37.7 0.2 CG A:HIS1888 4.1 25.2 0.1 CG A:HIS1888 4.1 25.2 0.1 C5 A:SY42101 4.1 32.5 0.2 C5 A:SY42101 4.1 32.5 0.2 C5 A:SY42101 4.1 32.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 CE1 A:HIS1888 4.4 33.5 0.2 O1 A:SY42101 4.6 34.1 0.2 O1 A:SY42101 4.6 34.1 0.2 O1 A:SY42101 4.6 34.1 0.2 CG A:HIS1888 4.6 31.3 0.2 CG A:HIS1888 4.6 31.3 0.2 CG A:HIS1888 4.6 31.3 0.2 F1 A:SY42101 4.7 34.3 0.2 F1 A:SY42101 4.7 34.3 0.2 F1 A:SY42101 4.7 34.3 0.2 O A:SY42101 4.8 35.5 0.2 O A:SY42101 4.8 35.5 0.2 O A:SY42101 4.8 35.5 0.2 ND1 A:HIS1888 4.9 32.7 0.2 ND1 A:HIS1888 4.9 32.7 0.2 ND1 A:HIS1888 4.9 32.7 0.2

Fluorine binding site 7 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2102 b:69.2 occ:0.13 F1 A:SY42102 0.0 69.2 0.1 F1 A:SY42102 0.0 70.3 0.1 F1 A:SY42102 0.0 70.6 0.1 C6 A:SY42102 1.3 70.2 0.1 C6 A:SY42102 1.3 69.7 0.1 C6 A:SY42102 1.3 68.4 0.1 C5 A:SY42102 2.3 69.3 0.1 C5 A:SY42102 2.3 68.4 0.1 C5 A:SY42102 2.4 66.8 0.1 C7 A:SY42102 2.4 70.4 0.1 C7 A:SY42102 2.4 70.0 0.1 C7 A:SY42102 2.4 68.6 0.1 N1 A:SY42102 2.7 68.5 0.1 N1 A:SY42102 2.7 67.2 0.1 N1 A:SY42102 2.7 65.5 0.1 CD A:LYS2080 3.5 0.2 1.0 C4 A:SY42102 3.6 69.0 0.1 C4 A:SY42102 3.6 67.9 0.1 C4 A:SY42102 3.6 66.2 0.1 C8 A:SY42102 3.6 69.7 0.1 C8 A:SY42102 3.6 69.0 0.1 C8 A:SY42102 3.6 67.5 0.1 C3 A:SY42102 4.1 68.8 0.1 C3 A:SY42102 4.1 67.7 0.1 C3 A:SY42102 4.1 65.9 0.1 CB A:LYS2080 4.2 0.8 1.0 CE A:LYS2080 4.3 0.4 1.0 NZ A:LYS2080 4.3 0.6 1.0 CG A:LYS2080 4.4 0.2 1.0 F A:SY42102 4.7 70.2 0.1 F A:SY42102 4.7 69.8 0.1 F A:SY42102 4.8 68.4 0.1 CA A:LYS2080 4.9 98.6 1.0

Fluorine binding site 8 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2102 b:70.3 occ:0.11 F1 A:SY42102 0.0 70.3 0.1 F1 A:SY42102 0.0 69.2 0.1 F1 A:SY42102 0.0 70.6 0.1 C6 A:SY42102 1.3 70.2 0.1 C6 A:SY42102 1.3 69.7 0.1 C6 A:SY42102 1.4 68.4 0.1 C5 A:SY42102 2.3 69.3 0.1 C5 A:SY42102 2.4 68.4 0.1 C5 A:SY42102 2.4 66.8 0.1 C7 A:SY42102 2.4 70.4 0.1 C7 A:SY42102 2.4 70.0 0.1 C7 A:SY42102 2.4 68.6 0.1 N1 A:SY42102 2.7 68.5 0.1 N1 A:SY42102 2.7 67.2 0.1 N1 A:SY42102 2.7 65.5 0.1 CD A:LYS2080 3.4 0.2 1.0 C4 A:SY42102 3.6 69.0 0.1 C4 A:SY42102 3.6 67.9 0.1 C4 A:SY42102 3.6 66.2 0.1 C8 A:SY42102 3.6 69.7 0.1 C8 A:SY42102 3.6 69.0 0.1 C8 A:SY42102 3.7 67.5 0.1 C3 A:SY42102 4.1 68.8 0.1 C3 A:SY42102 4.1 67.7 0.1 C3 A:SY42102 4.1 65.9 0.1 CB A:LYS2080 4.2 0.8 1.0 CE A:LYS2080 4.3 0.4 1.0 NZ A:LYS2080 4.3 0.6 1.0 CG A:LYS2080 4.4 0.2 1.0 F A:SY42102 4.7 70.2 0.1 F A:SY42102 4.7 69.8 0.1 F A:SY42102 4.8 68.4 0.1 CA A:LYS2080 4.9 98.6 1.0

Fluorine binding site 9 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2102 b:70.6 occ:0.07 F1 A:SY42102 0.0 70.6 0.1 F1 A:SY42102 0.0 70.3 0.1 F1 A:SY42102 0.0 69.2 0.1 C6 A:SY42102 1.3 70.2 0.1 C6 A:SY42102 1.4 69.7 0.1 C6 A:SY42102 1.4 68.4 0.1 C5 A:SY42102 2.4 69.3 0.1 C7 A:SY42102 2.4 70.4 0.1 C5 A:SY42102 2.4 68.4 0.1 C7 A:SY42102 2.4 70.0 0.1 C7 A:SY42102 2.4 68.6 0.1 C5 A:SY42102 2.4 66.8 0.1 N1 A:SY42102 2.7 68.5 0.1 N1 A:SY42102 2.7 67.2 0.1 N1 A:SY42102 2.8 65.5 0.1 CD A:LYS2080 3.4 0.2 1.0 C4 A:SY42102 3.6 69.0 0.1 C4 A:SY42102 3.6 67.9 0.1 C8 A:SY42102 3.6 69.7 0.1 C4 A:SY42102 3.7 66.2 0.1 C8 A:SY42102 3.7 69.0 0.1 C8 A:SY42102 3.7 67.5 0.1 C3 A:SY42102 4.1 68.8 0.1 C3 A:SY42102 4.1 67.7 0.1 C3 A:SY42102 4.1 65.9 0.1 CB A:LYS2080 4.2 0.8 1.0 CE A:LYS2080 4.3 0.4 1.0 NZ A:LYS2080 4.3 0.6 1.0 CG A:LYS2080 4.4 0.2 1.0 F A:SY42102 4.7 70.2 0.1 F A:SY42102 4.8 69.8 0.1 F A:SY42102 4.8 68.4 0.1 CA A:LYS2080 4.9 98.6 1.0

Fluorine binding site 10 out of 18 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment F2X-Entry D02A within 5.0Å range: probe atom residue distance (Å) B Occ A:F2102 b:68.4 occ:0.13 F A:SY42102 0.0 68.4 0.1 F A:SY42102 0.0 69.8 0.1 F A:SY42102 0.0 70.2 0.1 C8 A:SY42102 1.3 67.5 0.1 C8 A:SY42102 1.4 69.0 0.1 C8 A:SY42102 1.4 69.7 0.1 C3 A:SY42102 2.4 65.9 0.1 C3 A:SY42102 2.4 67.7 0.1 C3 A:SY42102 2.4 68.8 0.1 C7 A:SY42102 2.4 68.6 0.1 C7 A:SY42102 2.4 70.0 0.1 C7 A:SY42102 2.4 70.4 0.1 N A:SY42102 2.7 63.1 0.1 N A:SY42102 2.7 65.4 0.1 N A:SY42102 2.7 67.4 0.1 CD1 A:LEU2084 3.1 0.7 1.0 C2 A:SY42102 3.3 65.1 0.1 C2 A:SY42102 3.4 61.9 0.1 S A:SY42102 3.4 65.6 0.1 C2 A:SY42102 3.4 59.0 0.1 S A:SY42102 3.5 62.6 0.1 S A:SY42102 3.5 59.8 0.1 C4 A:SY42102 3.6 66.2 0.1 C4 A:SY42102 3.6 67.9 0.1 C4 A:SY42102 3.6 69.0 0.1 C6 A:SY42102 3.6 68.4 0.1 C6 A:SY42102 3.7 69.7 0.1 C6 A:SY42102 3.7 70.2 0.1 O1 A:SY42102 3.7 66.1 0.1 O1 A:SY42102 3.8 63.4 0.1 O1 A:SY42102 3.8 60.7 0.1 C1 A:SY42102 3.9 64.5 0.1 C1 A:SY42102 4.0 61.0 0.1 C1 A:SY42102 4.0 58.0 0.1 C5 A:SY42102 4.1 66.8 0.1 C5 A:SY42102 4.1 68.4 0.1 C5 A:SY42102 4.1 69.3 0.1 CE A:LYS2080 4.2 0.4 1.0 C A:SY42102 4.2 64.5 0.1 C A:SY42102 4.3 61.2 0.1 NZ A:LYS2080 4.3 0.6 1.0 C A:SY42102 4.3 58.2 0.1 CG A:LEU2084 4.6 0.6 1.0 F1 A:SY42102 4.8 69.2 0.1 F1 A:SY42102 4.8 70.3 0.1 F1 A:SY42102 4.8 70.6 0.1 CD A:LYS2080 4.8 0.2 1.0 O A:SY42102 4.8 64.6 0.1 O A:SY42102 4.8 61.1 0.1 O A:SY42102 4.9 58.0 0.1

J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, M.S.Weiss. F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries For Crystallographic Fragment Screening. Structure V. 28 694 2020.
ISSN: ISSN 0969-2126
PubMed: 32413289
DOI: 10.1016/J.STR.2020.04.019