Chlorine in PDB 7fka: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C04 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C04 From the F2X-Universal Library, PDB code: 7fka 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)	44.49 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.406, 81.981, 93.744, 90, 108.36, 90
R / Rfree (%)	20.7 / 23.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C04 From the F2X-Universal Library (pdb code 7fka). 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 P04C04 From the F2X-Universal Library, PDB code: 7fka:
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 P04C04 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 P04C04 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2101 b:20.0 occ:0.30 CL A:V6Z2101 0.0 20.0 0.3 C9 A:V6Z2101 1.7 20.0 0.3 C8 A:V6Z2101 2.6 20.0 0.3 C4 A:V6Z2101 2.7 20.0 0.3 HB2 A:ASN1990 2.9 46.6 1.0 C3 A:V6Z2101 3.1 20.0 0.3 O2 A:V6Z2101 3.4 20.0 0.3 O A:PHE1989 3.6 35.2 1.0 N A:ASN1990 3.6 34.7 1.0 C A:PHE1989 3.7 37.5 1.0 HD2 A:HIS1888 3.7 50.1 1.0 CB A:ASN1990 3.7 38.8 1.0 N A:V6Z2101 3.8 20.0 0.3 HA A:ASN1990 3.8 45.1 1.0 H A:ASN1990 3.9 41.7 1.0 C5 A:V6Z2101 3.9 20.0 0.3 C7 A:V6Z2101 3.9 20.0 0.3 CA A:ASN1990 3.9 37.5 1.0 CD2 A:HIS1888 4.0 41.7 1.0 O A:LEU1988 4.0 42.2 1.0 HA A:HIS1888 4.0 42.1 1.0 HB3 A:ASN1990 4.2 46.6 1.0 C2 A:V6Z2101 4.2 20.0 0.3 HD22 A:ASN1990 4.4 58.4 1.0 C6 A:V6Z2101 4.4 20.0 0.3 HB3 A:LEU1988 4.4 59.3 1.0 C A:LEU1988 4.4 38.0 1.0 HA A:PHE1989 4.4 42.7 1.0 CA A:PHE1989 4.5 35.6 1.0 NE2 A:HIS1888 4.5 43.5 1.0 HE2 A:HIS1888 4.6 52.3 1.0 N A:PHE1989 4.6 36.5 1.0 CG A:HIS1888 4.6 37.0 1.0 CG A:ASN1990 4.8 36.8 1.0 ND2 A:ASN1990 4.9 48.7 1.0 CA A:HIS1888 5.0 35.1 1.0

Chlorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C04 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 P04C04 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.40 CL B:V6Z401 0.0 20.0 0.4 C9 B:V6Z401 1.7 20.0 0.4 C8 B:V6Z401 2.5 20.0 0.4 C4 B:V6Z401 2.9 20.0 0.4 HE2 B:LYS88 3.0 76.5 1.0 HD12 B:ILE92 3.6 83.5 1.0 HD13 B:ILE92 3.7 83.5 1.0 HH B:TYR68 3.7 61.1 1.0 C3 B:V6Z401 3.8 20.0 0.4 C7 B:V6Z401 3.8 20.0 0.4 N B:V6Z401 3.8 20.0 0.4 OE1 B:GLU83 3.8 52.9 1.0 CZ B:TYR68 3.9 46.9 1.0 CE2 B:TYR68 3.9 40.9 1.0 CE B:LYS88 3.9 63.7 1.0 HE2 B:TYR68 3.9 49.1 1.0 OH B:TYR68 4.0 50.9 1.0 C5 B:V6Z401 4.0 20.0 0.4 CD1 B:ILE92 4.0 69.6 1.0 HZ3 B:LYS88 4.1 101.1 1.0 HD11 B:ILE92 4.3 83.5 1.0 HG2 B:GLU83 4.3 66.2 1.0 HE3 B:LYS88 4.3 76.5 1.0 HZ1 B:LYS88 4.3 101.1 1.0 CE1 B:TYR68 4.4 49.9 1.0 NZ B:LYS88 4.4 84.2 1.0 C6 B:V6Z401 4.4 20.0 0.4 CD2 B:TYR68 4.5 45.6 1.0 HD3 B:LYS88 4.7 75.6 1.0 HE1 B:TYR68 4.7 59.9 1.0 CD B:GLU83 4.8 50.6 1.0 HD2 B:TYR68 4.8 54.8 1.0 CD1 B:TYR68 4.8 40.8 1.0 HE22 B:GLN70 4.9 67.8 1.0 O2 B:V6Z401 4.9 20.0 0.4 CG B:TYR68 4.9 42.3 1.0 CD B:LYS88 4.9 63.0 1.0 HG21 B:ILE92 5.0 69.7 1.0 CG B:GLU83 5.0 55.1 1.0

Chlorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P04C04 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 P04C04 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.36 CL B:V6Z402 0.0 20.0 0.4 C9 B:V6Z402 1.7 20.0 0.4 C8 B:V6Z402 2.7 20.0 0.4 C4 B:V6Z402 2.7 20.0 0.4 HD3 B:PRO106 2.8 60.9 1.0 HB3 B:TYR20 2.9 52.7 1.0 C3 B:V6Z402 2.9 20.0 0.4 HG3 B:PRO106 3.1 63.7 1.0 HD2 B:PHE22 3.3 51.7 1.0 HB2 B:TYR20 3.4 52.7 1.0 O2 B:V6Z402 3.4 20.0 0.4 N B:V6Z402 3.5 20.0 0.4 CB B:TYR20 3.6 43.9 1.0 CD B:PRO106 3.6 50.8 1.0 HG22 B:ILE17 3.7 49.1 1.0 CG B:PRO106 3.8 53.1 1.0 HG21 B:ILE17 3.9 49.1 1.0 C7 B:V6Z402 3.9 20.0 0.4 HD2 B:PRO106 3.9 60.9 1.0 C5 B:V6Z402 4.0 20.0 0.4 CD2 B:PHE22 4.0 43.1 1.0 HB3 B:PHE22 4.1 56.3 1.0 CG2 B:ILE17 4.1 40.9 1.0 HG23 B:ILE17 4.1 49.1 1.0 CG B:TYR20 4.2 38.6 1.0 HB3 B:PRO106 4.2 71.1 1.0 HE2 B:PHE22 4.4 49.9 1.0 C2 B:V6Z402 4.4 20.0 0.4 C6 B:V6Z402 4.4 20.0 0.4 HA B:TYR105 4.5 44.0 1.0 CE2 B:PHE22 4.5 41.5 1.0 HG2 B:PRO106 4.6 63.7 1.0 CB B:PRO106 4.6 59.2 1.0 O B:SER104 4.6 40.1 1.0 HD2 B:TYR20 4.7 49.3 1.0 N B:PRO106 4.7 44.5 1.0 CD2 B:TYR20 4.8 41.1 1.0 CD1 B:TYR20 4.8 51.6 1.0 HD1 B:TYR20 4.8 61.9 1.0 CG B:PHE22 4.8 42.0 1.0 CA B:TYR20 4.8 41.3 1.0 H B:SER21 4.9 49.1 1.0 CB B:PHE22 4.9 46.9 1.0 N B:SER21 4.9 40.9 1.0 O B:SER21 4.9 45.1 1.0 O B:HOH537 4.9 30.0 1.0 C B:TYR20 5.0 43.4 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