Bromine in PDB 7fp8: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library, PDB code: 7fp8 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)	40.92 / 1.59
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.074, 81.838, 93.418, 90, 108.47, 90
R / Rfree (%)	21.2 / 24.7

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library (pdb code 7fp8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library, PDB code: 7fp8:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2101 b:20.0 occ:0.48 BR A:W6W2101 0.0 20.0 0.5 C10 A:W6W2101 1.9 20.0 0.5 C9 A:W6W2101 2.8 20.0 0.5 C5 A:W6W2101 2.9 20.0 0.5 HB2 A:ASN1990 3.2 52.0 1.0 C4 A:W6W2101 3.3 20.0 0.5 C1 A:W6W2101 3.3 20.0 0.5 N A:ASN1990 3.4 37.0 1.0 H A:ASN1990 3.4 44.4 1.0 HD2 A:HIS1888 3.5 53.5 1.0 C A:PHE1989 3.5 38.5 1.0 N A:W6W2101 3.7 20.0 0.5 O A:PHE1989 3.7 35.8 1.0 HA A:ASN1990 3.7 47.7 1.0 C A:W6W2101 3.8 20.0 0.5 CA A:ASN1990 3.9 39.7 1.0 HA A:PHE1989 3.9 45.5 1.0 C2 A:W6W2101 4.0 20.0 0.5 CB A:ASN1990 4.0 43.3 1.0 HB3 A:LEU1988 4.0 57.2 1.0 CD2 A:HIS1888 4.0 44.5 1.0 C8 A:W6W2101 4.1 20.0 0.5 CA A:PHE1989 4.1 37.8 1.0 C6 A:W6W2101 4.2 20.0 0.5 HA A:HIS1888 4.2 41.9 1.0 N A:PHE1989 4.3 38.9 1.0 HE2 A:HIS1888 4.3 55.7 1.0 O A:HOH2253 4.4 30.0 1.0 NE2 A:HIS1888 4.5 46.3 1.0 HB3 A:ASN1990 4.5 52.0 1.0 C A:LEU1988 4.6 44.1 1.0 H A:PHE1989 4.6 46.7 1.0 C7 A:W6W2101 4.6 20.0 0.5 HD22 A:ASN1990 4.8 62.2 1.0 O A:LEU1988 4.8 42.1 1.0 CB A:LEU1988 4.9 47.6 1.0 H A:LEU1889 4.9 41.1 1.0 HB2 A:LEU1988 4.9 57.2 1.0 CG A:HIS1888 5.0 41.8 1.0

Bromine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:20.0 occ:0.54 BR B:W6W401 0.0 20.0 0.5 C10 B:W6W401 1.9 20.0 0.5 C5 B:W6W401 2.8 20.0 0.5 C9 B:W6W401 2.9 20.0 0.5 C4 B:W6W401 3.0 20.0 0.5 C B:W6W401 3.2 20.0 0.5 HB3 B:PHE22 3.3 52.2 1.0 N B:W6W401 3.5 20.0 0.5 HB2 B:PHE22 3.6 52.2 1.0 CB B:PHE22 3.9 43.5 1.0 HB B:VAL103 4.0 53.9 1.0 C6 B:W6W401 4.1 20.0 0.5 C8 B:W6W401 4.1 20.0 0.5 CG B:PHE22 4.3 40.0 1.0 HG11 B:VAL103 4.4 61.1 1.0 C7 B:W6W401 4.6 20.0 0.5 HD2 B:PHE22 4.6 51.2 1.0 CD2 B:PHE22 4.7 42.6 1.0 HG21 B:VAL103 4.7 58.4 1.0 HG12 B:VAL103 4.8 61.1 1.0 CB B:VAL103 4.8 44.8 1.0 CG1 B:VAL103 4.9 50.9 1.0 CD1 B:PHE22 5.0 37.3 1.0

Bromine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P08H12 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:20.0 occ:0.68 BR B:W6W402 0.0 20.0 0.7 C10 B:W6W402 1.9 20.0 0.7 C9 B:W6W402 2.8 20.0 0.7 C5 B:W6W402 2.9 20.0 0.7 HA B:THR7 3.0 53.1 1.0 HE2 B:PHE96 3.2 63.6 1.0 HG1 B:THR7 3.3 54.2 1.0 C4 B:W6W402 3.3 20.0 0.7 HB2 B:PRO5 3.4 50.5 1.0 HB2 B:TYR68 3.5 48.7 1.0 HD2 B:TYR68 3.5 52.5 1.0 N B:THR7 3.6 47.7 1.0 C B:PHE6 3.7 44.9 1.0 CA B:THR7 3.7 44.2 1.0 HG2 B:PRO5 3.8 47.8 1.0 H B:THR7 3.8 57.3 1.0 O B:PHE6 3.8 41.1 1.0 HG21 B:ILE92 3.8 68.6 1.0 CD2 B:TYR68 3.9 43.7 1.0 OG1 B:THR7 3.9 45.1 1.0 N B:W6W402 4.0 20.0 0.7 HZ B:PHE96 4.0 64.0 1.0 CE2 B:PHE96 4.0 53.0 1.0 C8 B:W6W402 4.1 20.0 0.7 C6 B:W6W402 4.2 20.0 0.7 CB B:PRO5 4.2 42.0 1.0 N B:PHE6 4.2 38.1 1.0 CB B:TYR68 4.2 40.5 1.0 H B:PHE6 4.3 45.8 1.0 CG B:TYR68 4.3 45.2 1.0 C B:PRO5 4.3 39.7 1.0 C B:W6W402 4.3 20.0 0.7 CA B:PHE6 4.4 37.2 1.0 O B:PRO5 4.4 39.6 1.0 CZ B:PHE96 4.4 53.3 1.0 CG B:PRO5 4.4 39.8 1.0 HB3 B:TYR68 4.5 48.7 1.0 CB B:THR7 4.5 40.8 1.0 HA B:PHE6 4.5 44.7 1.0 HG22 B:ILE92 4.5 68.6 1.0 CG2 B:ILE92 4.6 57.1 1.0 CE2 B:TYR68 4.6 47.0 1.0 C7 B:W6W402 4.6 20.0 0.7 HE2 B:TYR68 4.7 56.5 1.0 HG3 B:PRO5 4.8 47.8 1.0 CA B:PRO5 4.9 41.3 1.0 HB3 B:PRO5 4.9 50.5 1.0 HG23 B:ILE92 5.0 68.6 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