Chlorine in PDB 7fk1: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library, PDB code: 7fk1 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)	45.26 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.613, 82.69, 94.589, 90, 108.02, 90
R / Rfree (%)	28 / 31.5

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library (pdb code 7fk1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library, PDB code: 7fk1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:20.0 occ:0.52 CL A:W3H2101 0.0 20.0 0.5 C7 A:W3H2101 1.7 20.0 0.5 C6 A:W3H2101 2.7 20.0 0.5 C8 A:W3H2101 2.7 20.0 0.5 C7 A:W3H2101 2.8 30.0 0.5 CE2 A:TYR1840 2.9 113.4 1.0 CL A:W3H2101 3.1 30.0 0.5 C8 A:W3H2101 3.2 30.0 0.5 CZ A:TYR1840 3.3 94.7 1.0 C6 A:W3H2101 3.3 30.0 0.5 OH A:TYR1840 3.5 84.8 1.0 CD2 A:TYR1840 3.6 129.2 1.0 C9 A:W3H2101 3.9 30.0 0.5 C5 A:W3H2101 4.0 20.0 0.5 C9 A:W3H2101 4.0 20.0 0.5 C5 A:W3H2101 4.0 30.0 0.5 CE1 A:TYR1840 4.2 84.7 1.0 C4 A:W3H2101 4.3 30.0 0.5 C4 A:W3H2101 4.5 20.0 0.5 CG A:TYR1840 4.5 155.8 1.0 CD1 A:TYR1840 4.7 110.3 1.0

Chlorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:30.0 occ:0.48 CL A:W3H2101 0.0 30.0 0.5 C7 A:W3H2101 1.7 30.0 0.5 C8 A:W3H2101 2.7 30.0 0.5 C6 A:W3H2101 2.7 30.0 0.5 C8 A:W3H2101 3.0 20.0 0.5 CL A:W3H2101 3.1 20.0 0.5 OG A:SER2006 3.2 52.9 1.0 C7 A:W3H2101 3.5 20.0 0.5 O A:TYR2002 3.7 41.9 1.0 CE1 A:TYR2002 3.9 50.9 1.0 C5 A:W3H2101 4.0 30.0 0.5 C9 A:W3H2101 4.0 30.0 0.5 CD1 A:TYR2002 4.1 47.0 1.0 C9 A:W3H2101 4.1 20.0 0.5 CZ A:TYR2002 4.2 57.1 1.0 CB A:SER2006 4.3 41.1 1.0 CD2 A:PHE2005 4.3 41.3 1.0 N A:SER2006 4.4 48.8 1.0 CA A:SER2006 4.4 46.8 1.0 C4 A:W3H2101 4.5 30.0 0.5 CG A:TYR2002 4.6 47.1 1.0 CE2 A:TYR2002 4.6 51.5 1.0 OH A:TYR2002 4.7 47.1 1.0 C6 A:W3H2101 4.7 20.0 0.5 C A:TYR2002 4.8 45.8 1.0 CD2 A:TYR2002 4.8 64.1 1.0 C A:PHE2005 5.0 41.1 1.0 CB A:PHE2005 5.0 36.2 1.0

Chlorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04A06 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.94 CL B:W3H401 0.0 20.0 0.9 C7 B:W3H401 1.7 20.0 0.9 C8 B:W3H401 2.7 20.0 0.9 C6 B:W3H401 2.7 20.0 0.9 C B:GLY235 3.5 38.2 1.0 O B:ASN236 3.5 33.1 1.0 C B:ASN236 3.6 47.4 1.0 N B:ASN236 3.6 37.6 1.0 CA B:GLY235 3.6 38.3 1.0 O B:ALA231 3.7 38.0 1.0 O B:GLY235 3.8 40.4 1.0 N B:TYR237 3.9 39.7 1.0 C9 B:W3H401 4.0 20.0 0.9 C5 B:W3H401 4.0 20.0 0.9 CD2 B:LEU283 4.0 50.4 1.0 CA B:TYR237 4.1 40.7 1.0 CB B:SER240 4.1 40.0 1.0 CA B:ALA231 4.2 40.5 1.0 CB B:ALA231 4.2 36.9 1.0 C B:ALA231 4.3 34.7 1.0 CA B:ASN236 4.3 42.5 1.0 C4 B:W3H401 4.5 20.0 0.9 OG B:SER240 4.7 39.6 1.0 N B:GLY235 4.7 34.5 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