Chlorine in PDB 8qh6: Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20, PDB code: 8qh6 was solved by J.E.Wallbaum, A.Heine, K.Reuter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.44 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.688, 57.688, 159.845, 90, 90, 120
R / Rfree (%)	17.4 / 20.8

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 (pdb code 8qh6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20, PDB code: 8qh6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:33.5 occ:1.00 CL12 A:V9U201 0.0 33.5 1.0 C2 A:V9U201 1.7 28.1 1.0 C1 A:V9U201 2.7 27.8 1.0 C3 A:V9U201 2.7 29.0 1.0 OG1 B:THR110 3.2 22.1 1.0 CA B:ALA94 3.6 20.0 1.0 CB B:THR110 3.9 22.8 1.0 CA B:VAL107 3.9 21.4 1.0 CB B:ALA94 3.9 22.0 1.0 N B:ALA94 3.9 19.3 1.0 O B:PRO106 4.0 19.8 1.0 C6 A:V9U201 4.0 30.8 1.0 C4 A:V9U201 4.0 27.8 1.0 CG2 B:VAL107 4.1 25.4 1.0 O B:TYR93 4.2 23.2 1.0 C B:TYR93 4.2 19.2 1.0 CG2 B:THR110 4.2 23.1 1.0 N B:VAL107 4.3 22.7 1.0 C B:PRO106 4.3 22.4 1.0 CB B:PHE97 4.3 19.8 1.0 CB B:VAL107 4.4 21.8 1.0 C5 A:V9U201 4.5 30.8 1.0 CB B:TYR93 4.7 18.7 1.0 CG1 B:VAL107 4.7 20.7 1.0 CG B:PHE97 4.8 24.2 1.0 C B:ALA94 4.9 22.8 1.0 C B:VAL107 5.0 23.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:31.4 occ:1.00 O B:HOH395 2.8 31.6 1.0 O B:HOH425 3.2 32.7 1.0 N B:GLY9 3.2 37.0 1.0 N B:SER12 3.2 23.3 0.6 N B:SER12 3.3 23.4 0.4 CA B:GLY9 3.3 27.3 1.0 C B:GLY9 3.4 27.7 1.0 N B:ILE11 3.4 22.9 1.0 OG B:SER12 3.7 24.3 0.4 CB B:ILE11 3.7 23.6 1.0 N B:SER10 3.7 24.1 0.5 N B:SER10 3.7 24.1 0.6 O B:GLY9 3.7 24.9 1.0 CA B:ILE11 3.9 23.2 1.0 CB B:SER12 3.9 23.9 0.6 CB B:SER12 4.0 25.0 0.4 C B:ILE11 4.0 25.9 1.0 CZ A:PHE67 4.1 36.5 1.0 CE2 A:PHE67 4.2 32.2 1.0 CA B:SER12 4.2 26.1 0.6 CA B:SER12 4.2 26.1 0.4 C B:SER10 4.4 27.0 0.6 C B:SER10 4.4 27.0 0.5 CG1 B:ILE11 4.5 23.3 1.0 CA B:SER10 4.7 26.4 0.6 CA B:SER10 4.7 26.4 0.5 CG2 B:ILE11 4.7 23.9 1.0 O B:HOH319 4.8 25.0 1.0 O B:HOH367 4.8 26.5 1.0 O B:HOH325 4.8 34.7 1.0 O A:HOH429 4.9 42.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:46.9 occ:1.00 O B:HOH381 3.0 27.2 1.0 N B:GLN88 3.2 26.3 1.0 CG B:GLN88 3.3 28.0 1.0 C B:GLN85 3.3 26.8 1.0 CA B:GLN85 3.5 27.5 1.0 CB B:GLN85 3.5 29.2 1.0 O B:GLN85 3.6 25.0 1.0 N B:GLN87 3.6 23.4 1.0 CB B:GLN88 3.6 21.1 1.0 NE2 B:GLN88 3.7 43.0 1.0 N B:PHE86 3.7 24.3 1.0 CB B:GLN87 3.9 30.6 1.0 CA B:GLN88 4.0 21.9 1.0 CA B:GLN87 4.0 25.3 1.0 CD B:GLN88 4.0 41.0 1.0 C B:GLN87 4.1 26.3 1.0 C B:PHE86 4.4 21.5 1.0 CG B:GLN85 4.4 31.0 1.0 O B:HOH416 4.7 46.7 1.0 CA B:PHE86 4.7 22.0 1.0 N B:GLN85 4.9 27.2 1.0

M.Gardonyi, C.Hasewinkel, J.Wallbaum, J.Wollenhaupt, M.S.Weiss, G.Klebe, K.Reuter, A.Heine. Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone Ipgc. Acs Omega V. 8 46051 2023.
ISSN: ESSN 2470-1343
PubMed: 38075755
DOI: 10.1021/ACSOMEGA.3C07058