Chlorine in PDB 7fpa: Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 From the F2X-Universal Library

The structure of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 From the F2X-Universal Library, PDB code: 7fpa 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)	42.34 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.1, 81.639, 93.415, 90, 108.1, 90
R / Rfree (%)	22.7 / 28.9

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 From the F2X-Universal Library (pdb code 7fpa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 From the F2X-Universal Library, PDB code: 7fpa:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 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 P09C01 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.48 CL1 B:W4C401 0.0 20.0 0.5 C8 B:W4C401 1.7 20.0 0.5 HE2 B:PHE96 2.6 91.5 1.0 C9 B:W4C401 2.6 20.0 0.5 C7 B:W4C401 2.8 20.0 0.5 HB2 B:PRO5 3.3 100.2 1.0 HA B:THR7 3.3 93.3 1.0 O B:PHE6 3.4 127.3 1.0 C B:PHE6 3.4 88.9 1.0 CE2 B:PHE96 3.4 76.2 1.0 HZ B:PHE96 3.4 98.7 1.0 N B:THR7 3.5 65.2 1.0 CZ B:PHE96 3.8 82.2 1.0 C10 B:W4C401 3.9 20.0 0.5 CA B:THR7 3.9 77.8 1.0 HG1 B:THR7 3.9 86.8 1.0 HB2 B:TYR68 3.9 68.0 1.0 H B:THR7 3.9 78.3 1.0 HG2 B:PRO5 3.9 90.4 1.0 N B:PHE6 4.0 72.0 1.0 HD2 B:TYR68 4.0 97.0 1.0 HG21 B:ILE92 4.0 109.0 1.0 C6 B:W4C401 4.1 20.0 0.5 H B:PHE6 4.1 86.5 1.0 CA B:PHE6 4.1 68.0 1.0 CB B:PRO5 4.2 83.5 1.0 C B:PRO5 4.2 73.6 1.0 HA B:PHE6 4.3 81.7 1.0 C5 B:W4C401 4.5 20.0 0.5 O B:PRO5 4.5 62.6 1.0 CD2 B:TYR68 4.5 80.8 1.0 HG22 B:ILE92 4.5 109.0 1.0 CG B:PRO5 4.5 75.3 1.0 CD2 B:PHE96 4.6 87.1 1.0 OG1 B:THR7 4.6 72.3 1.0 CG2 B:ILE92 4.7 90.8 1.0 HD2 B:PHE96 4.7 104.5 1.0 HD1 B:HIS31 4.7 130.8 1.0 CA B:PRO5 4.8 72.5 1.0 CB B:TYR68 4.8 56.6 1.0 HB3 B:PRO5 4.8 100.2 1.0 C B:THR7 4.9 70.6 1.0 HG3 B:PRO5 5.0 90.4 1.0 CB B:THR7 5.0 113.0 1.0 CG B:TYR68 5.0 64.9 1.0

Chlorine binding site 2 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 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 P09C01 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:20.0 occ:0.48 CL B:W4C401 0.0 20.0 0.5 C10 B:W4C401 1.7 20.0 0.5 C5 B:W4C401 2.5 20.0 0.5 C9 B:W4C401 2.6 20.0 0.5 C4 B:W4C401 2.7 20.0 0.5 OE1 B:GLU83 3.2 84.5 1.0 O1 B:W4C401 3.2 20.0 0.5 N B:W4C401 3.2 20.0 0.5 HZ3 B:LYS88 3.5 134.4 1.0 CZ B:TYR68 3.7 92.2 1.0 C2 B:W4C401 3.8 20.0 0.5 HB2 B:GLU83 3.8 81.2 1.0 C6 B:W4C401 3.8 20.0 0.5 CE1 B:TYR68 3.8 71.7 1.0 C8 B:W4C401 3.9 20.0 0.5 HH B:TYR68 4.0 93.3 1.0 CE2 B:TYR68 4.0 93.3 1.0 OH B:TYR68 4.0 77.8 1.0 HE1 B:TYR68 4.1 86.1 1.0 C1 B:W4C401 4.2 20.0 0.5 CD1 B:TYR68 4.2 57.7 1.0 CD B:GLU83 4.3 90.0 1.0 C7 B:W4C401 4.3 20.0 0.5 HE2 B:TYR68 4.3 112.0 1.0 CD2 B:TYR68 4.4 80.8 1.0 NZ B:LYS88 4.4 112.0 1.0 HG2 B:GLU83 4.4 93.8 1.0 CG B:TYR68 4.5 64.9 1.0 CB B:GLU83 4.6 67.6 1.0 HD1 B:TYR68 4.7 69.3 1.0 C3 B:W4C401 4.7 20.0 0.5 CG B:GLU83 4.7 78.1 1.0 HZ2 B:LYS88 4.7 134.4 1.0 HD3 B:LYS88 4.7 86.9 1.0 HE2 B:LYS88 4.7 105.0 1.0 HZ1 B:LYS88 4.9 134.4 1.0 HD2 B:TYR68 4.9 97.0 1.0

Chlorine binding site 3 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 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 P09C01 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.50 CL1 B:W4C402 0.0 20.0 0.5 C8 B:W4C402 1.6 20.0 0.5 C7 B:W4C402 2.5 20.0 0.5 C9 B:W4C402 2.6 20.0 0.5 HA B:TYR105 2.8 72.2 1.0 HG23 B:ILE33 3.1 72.2 1.0 HG21 B:ILE17 3.1 82.7 1.0 HG23 B:VAL103 3.2 87.5 1.0 HD13 B:ILE33 3.4 145.6 1.0 HD3 B:PRO106 3.6 71.6 1.0 HE2 B:PHE22 3.7 100.7 1.0 CA B:TYR105 3.7 60.2 1.0 HG21 B:VAL103 3.7 87.5 1.0 C6 B:W4C402 3.8 20.0 0.5 HG21 B:ILE33 3.9 72.2 1.0 O B:SER104 3.9 57.2 1.0 C10 B:W4C402 3.9 20.0 0.5 HD2 B:PRO106 3.9 71.6 1.0 CG2 B:ILE33 3.9 60.1 1.0 CG2 B:VAL103 3.9 72.9 1.0 N B:TYR105 4.0 55.0 1.0 CG2 B:ILE17 4.0 68.9 1.0 HG12 B:ILE33 4.0 83.1 1.0 CE2 B:PHE22 4.1 83.9 1.0 C B:SER104 4.1 63.5 1.0 CD1 B:ILE33 4.1 121.3 1.0 CD B:PRO106 4.2 59.6 1.0 HG23 B:ILE17 4.2 82.7 1.0 HB2 B:TYR105 4.2 61.6 1.0 HD2 B:TYR105 4.2 71.5 1.0 HD11 B:ILE33 4.2 145.6 1.0 H B:TYR105 4.3 66.0 1.0 HG22 B:ILE17 4.3 82.7 1.0 C5 B:W4C402 4.3 20.0 0.5 CB B:TYR105 4.4 51.3 1.0 HD2 B:PHE22 4.4 73.3 1.0 HG12 B:ILE17 4.4 71.0 1.0 HB B:VAL103 4.4 128.2 1.0 CG1 B:ILE33 4.5 69.3 1.0 HG22 B:ILE33 4.6 72.2 1.0 CD2 B:PHE22 4.6 61.1 1.0 HG22 B:VAL103 4.6 87.5 1.0 CD2 B:TYR105 4.7 59.6 1.0 C B:TYR105 4.7 54.9 1.0 CB B:ILE33 4.8 65.9 1.0 CB B:VAL103 4.8 106.8 1.0 N B:PRO106 4.8 60.6 1.0 CG B:TYR105 4.9 56.3 1.0 HA B:ILE33 4.9 62.4 1.0 CZ B:PHE22 4.9 79.4 1.0 HD12 B:ILE33 5.0 145.6 1.0 HZ B:PHE22 5.0 95.3 1.0

Chlorine binding site 4 out of 4 in the Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 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 4 of Pandda Analysis Group Deposition -- AAR2/Rnaseh in Complex with Fragment P09C01 From the F2X-Universal Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.0 occ:0.50 CL B:W4C402 0.0 20.0 0.5 C10 B:W4C402 1.7 20.0 0.5 C5 B:W4C402 2.6 20.0 0.5 C9 B:W4C402 2.7 20.0 0.5 O1 B:W4C402 2.7 20.0 0.5 C4 B:W4C402 2.8 20.0 0.5 N B:W4C402 3.7 20.0 0.5 C6 B:W4C402 3.9 20.0 0.5 C8 B:W4C402 4.0 20.0 0.5 HB B:VAL103 4.0 128.2 1.0 HB3 B:PHE22 4.1 78.1 1.0 HB2 B:PHE22 4.2 78.1 1.0 O B:HOH504 4.2 30.0 1.0 HG11 B:VAL103 4.4 78.1 1.0 C1 B:W4C402 4.4 20.0 0.5 C7 B:W4C402 4.4 20.0 0.5 CB B:PHE22 4.5 65.0 1.0 CG B:PHE22 4.7 90.4 1.0 C2 B:W4C402 4.7 20.0 0.5 HG21 B:VAL103 4.7 87.5 1.0 CB B:VAL103 4.8 106.8 1.0 CG1 B:VAL103 4.9 65.1 1.0 HG12 B:VAL103 4.9 78.1 1.0 CD2 B:PHE22 5.0 61.1 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