Chlorine in PDB 7q6m: Structure of Wrba From Yersinia Pseudotuberculosis in P1

All present enzymatic activity of Structure of Wrba From Yersinia Pseudotuberculosis in P1:
1.6.5.2;

The structure of Structure of Wrba From Yersinia Pseudotuberculosis in P1, PDB code: 7q6m was solved by M.Gabrielsen, K.S.H.Beckham, A.J.Roe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.86 / 2.04
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.69, 63.86, 66.36, 61.21, 77.9, 86.93
R / Rfree (%)	17.4 / 21.2

The binding sites of Chlorine atom in the Structure of Wrba From Yersinia Pseudotuberculosis in P1 (pdb code 7q6m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Wrba From Yersinia Pseudotuberculosis in P1, PDB code: 7q6m:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Wrba From Yersinia Pseudotuberculosis in P1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Wrba From Yersinia Pseudotuberculosis in P1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:28.3 occ:1.00 H A:TYR12 2.6 11.3 1.0 H A:MET11 2.7 14.8 1.0 HG A:SER10 2.8 12.7 1.0 HA A:SER10 3.2 9.9 1.0 H A:ILE15 3.2 7.1 1.0 HB3 A:PRO78 3.2 6.8 1.0 O A:HOH403 3.3 19.0 1.0 N A:MET11 3.4 15.4 1.0 N A:TYR12 3.4 13.6 1.0 H A:HIS14 3.4 11.8 1.0 H A:GLY13 3.5 13.5 1.0 HG3 A:PRO78 3.5 7.9 1.0 O A:HOH374 3.6 6.7 1.0 OG A:SER10 3.6 9.3 1.0 HB2 A:HIS14 3.6 12.3 1.0 HG12 A:ILE15 3.6 9.3 1.0 HB2 A:TYR12 3.7 14.8 1.0 HB A:ILE15 3.7 7.8 1.0 HB3 A:MET11 3.8 13.2 1.0 CA A:SER10 3.9 8.2 1.0 N A:GLY13 4.0 10.4 1.0 CB A:PRO78 4.0 6.2 1.0 N A:HIS14 4.0 11.6 1.0 N A:ILE15 4.1 8.1 1.0 HD3 A:PRO78 4.1 8.4 1.0 HD2 A:TYR12 4.1 15.1 1.0 C A:SER10 4.1 10.1 1.0 CG A:PRO78 4.2 6.2 1.0 HG13 A:ILE15 4.2 9.3 1.0 ND1 A:HIS14 4.2 13.0 1.0 CG1 A:ILE15 4.2 8.3 1.0 CB A:SER10 4.2 9.4 1.0 CA A:TYR12 4.2 15.0 1.0 OG A:SER114 4.3 8.2 1.0 CA A:MET11 4.3 14.6 1.0 C A:MET11 4.3 15.5 1.0 HG A:SER114 4.3 11.6 1.0 C A:TYR12 4.4 15.2 1.0 CB A:TYR12 4.4 14.8 1.0 CB A:HIS14 4.4 11.4 1.0 HB2 A:PRO78 4.4 6.8 1.0 CB A:ILE15 4.4 8.1 1.0 HB2 A:SER10 4.4 13.4 1.0 CB A:MET11 4.5 14.9 1.0 O A:HOH313 4.6 8.0 1.0 CD A:PRO78 4.7 6.1 1.0 CA A:HIS14 4.7 11.3 1.0 CG A:HIS14 4.8 12.7 1.0 CD2 A:TYR12 4.8 14.6 1.0 C A:GLY13 4.8 10.4 1.0 C A:HIS14 4.9 10.8 1.0 CA A:ILE15 4.9 8.2 1.0 CA A:GLY13 4.9 10.8 1.0 HB2 A:MET11 5.0 13.2 1.0 O A:TYR9 5.0 7.0 1.0

Chlorine binding site 2 out of 4 in the Structure of Wrba From Yersinia Pseudotuberculosis in P1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Wrba From Yersinia Pseudotuberculosis in P1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.5 occ:1.00 H B:MET11 2.6 17.0 1.0 H B:TYR12 2.6 15.4 1.0 HG B:SER10 2.7 12.7 1.0 HA B:SER10 3.0 12.5 1.0 H B:ILE15 3.1 13.2 1.0 HB3 B:PRO78 3.2 9.7 1.0 N B:MET11 3.3 17.4 1.0 H B:GLY13 3.4 14.5 1.0 HG3 B:PRO78 3.4 11.2 1.0 N B:TYR12 3.5 18.2 1.0 H B:HIS14 3.5 11.1 1.0 HG12 B:ILE15 3.5 11.3 1.0 OG B:SER10 3.5 10.0 1.0 O B:HOH392 3.6 10.9 1.0 HB B:ILE15 3.6 10.7 1.0 HB2 B:HIS14 3.6 14.1 1.0 O B:HOH406 3.7 20.8 1.0 HB3 B:MET11 3.7 18.1 1.0 CA B:SER10 3.8 9.5 1.0 HB2 B:TYR12 3.9 17.5 1.0 N B:ILE15 4.0 12.1 1.0 C B:SER10 4.0 10.9 1.0 N B:GLY13 4.0 15.8 1.0 CB B:PRO78 4.0 9.2 1.0 HG13 B:ILE15 4.0 11.3 1.0 N B:HIS14 4.1 11.1 1.0 CG1 B:ILE15 4.1 11.1 1.0 CG B:PRO78 4.1 9.8 1.0 CB B:SER10 4.1 9.8 1.0 HD3 B:PRO78 4.2 11.0 1.0 HD2 B:TYR12 4.2 22.4 1.0 CA B:MET11 4.2 17.3 1.0 CB B:ILE15 4.3 11.1 1.0 OG B:SER114 4.3 11.3 1.0 ND1 B:HIS14 4.3 13.1 1.0 C B:MET11 4.3 18.3 1.0 CA B:TYR12 4.3 19.0 1.0 HB2 B:SER10 4.4 12.4 1.0 CB B:MET11 4.4 17.8 1.0 HG B:SER114 4.4 13.5 1.0 CB B:HIS14 4.4 11.7 1.0 C B:TYR12 4.5 18.7 1.0 HB2 B:PRO78 4.5 9.7 1.0 CB B:TYR12 4.6 19.0 1.0 CA B:HIS14 4.7 11.8 1.0 CD B:PRO78 4.7 9.7 1.0 O B:HOH315 4.7 8.4 1.0 HB2 B:MET11 4.8 18.1 1.0 CA B:ILE15 4.8 10.9 1.0 C B:GLY13 4.8 16.3 1.0 C B:HIS14 4.8 12.0 1.0 CD2 B:TYR12 4.9 20.3 1.0 CG B:HIS14 4.9 12.0 1.0 O B:TYR9 4.9 9.4 1.0 CA B:GLY13 4.9 17.0 1.0 HG2 B:PRO78 4.9 11.2 1.0 H B:GLU16 5.0 12.9 1.0

Chlorine binding site 3 out of 4 in the Structure of Wrba From Yersinia Pseudotuberculosis in P1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Wrba From Yersinia Pseudotuberculosis in P1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:29.1 occ:1.00 H C:TYR12 2.5 12.7 1.0 H C:MET11 2.6 11.1 1.0 HG C:SER10 3.0 11.1 1.0 O C:HOH394 3.1 16.2 1.0 HB3 C:PRO78 3.2 8.5 1.0 HA C:SER10 3.2 8.9 1.0 O C:HOH375 3.2 6.7 1.0 N C:MET11 3.3 13.0 1.0 HG3 C:PRO78 3.3 8.2 1.0 N C:TYR12 3.3 16.0 1.0 H C:ILE15 3.5 11.0 1.0 HB3 C:MET11 3.5 12.6 1.0 H C:GLY13 3.6 13.2 1.0 HB2 C:TYR12 3.6 15.5 1.0 HG C:SER114 3.7 12.0 1.0 H C:HIS14 3.7 10.5 1.0 OG C:SER10 3.8 7.9 1.0 HG12 C:ILE15 3.8 7.6 1.0 HD2 C:TYR12 3.8 16.0 1.0 HB2 C:HIS14 3.9 11.3 1.0 CB C:PRO78 3.9 6.5 1.0 CA C:SER10 4.0 7.2 1.0 HB C:ILE15 4.0 9.1 1.0 CG C:PRO78 4.0 6.6 1.0 C C:SER10 4.1 8.3 1.0 CA C:MET11 4.1 13.2 1.0 N C:GLY13 4.1 10.9 1.0 CA C:TYR12 4.2 16.8 1.0 C C:MET11 4.2 14.7 1.0 HD3 C:PRO78 4.2 7.0 1.0 CB C:MET11 4.3 13.5 1.0 HB2 C:PRO78 4.3 8.5 1.0 CB C:TYR12 4.3 17.0 1.0 ND1 C:HIS14 4.3 11.8 1.0 N C:HIS14 4.3 10.2 1.0 HG13 C:ILE15 4.3 7.6 1.0 N C:ILE15 4.3 10.0 1.0 OG C:SER114 4.4 8.6 1.0 CB C:SER10 4.4 7.5 1.0 CG1 C:ILE15 4.4 8.4 1.0 C C:TYR12 4.4 17.7 1.0 O C:HOH310 4.5 7.8 1.0 CD2 C:TYR12 4.5 16.9 1.0 CB C:ILE15 4.6 9.2 1.0 HB2 C:SER10 4.6 9.1 1.0 CB C:HIS14 4.7 10.1 1.0 HB2 C:MET11 4.7 12.6 1.0 CD C:PRO78 4.7 6.2 1.0 O C:HOH408 4.8 23.8 1.0 HG2 C:PRO78 4.8 8.2 1.0 CG C:TYR12 4.8 17.0 1.0 CA C:HIS14 4.9 9.6 1.0 CG C:HIS14 5.0 11.0 1.0 HA C:MET11 5.0 11.1 1.0

Chlorine binding site 4 out of 4 in the Structure of Wrba From Yersinia Pseudotuberculosis in P1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Wrba From Yersinia Pseudotuberculosis in P1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:33.0 occ:1.00 H D:TYR12 2.5 19.9 1.0 H D:MET11 2.6 16.5 1.0 HG D:SER10 2.8 12.7 1.0 HA D:SER10 3.2 11.6 1.0 H D:ILE15 3.2 11.8 1.0 HB3 D:PRO78 3.3 10.0 1.0 N D:MET11 3.3 16.7 1.0 N D:TYR12 3.4 20.2 1.0 H D:GLY13 3.4 15.6 1.0 HG3 D:PRO78 3.4 10.1 1.0 H D:HIS14 3.5 13.3 1.0 O D:HOH413 3.5 22.1 1.0 O D:HOH374 3.5 11.9 1.0 OG D:SER10 3.5 11.1 1.0 HB2 D:HIS14 3.6 16.0 1.0 HG12 D:ILE15 3.7 10.7 1.0 HB3 D:MET11 3.7 16.5 1.0 HB2 D:TYR12 3.8 19.1 1.0 HB D:ILE15 3.8 11.9 1.0 CA D:SER10 3.9 10.7 1.0 HD2 D:TYR12 3.9 22.6 1.0 N D:GLY13 4.0 14.1 1.0 CB D:PRO78 4.0 9.0 1.0 C D:SER10 4.1 12.5 1.0 N D:HIS14 4.1 12.9 1.0 N D:ILE15 4.1 10.6 1.0 CG D:PRO78 4.1 9.2 1.0 CA D:MET11 4.2 16.3 1.0 HG13 D:ILE15 4.2 10.7 1.0 CA D:TYR12 4.2 19.4 1.0 CB D:SER10 4.3 11.5 1.0 C D:MET11 4.3 18.2 1.0 CG1 D:ILE15 4.3 9.9 1.0 HD3 D:PRO78 4.3 9.6 1.0 ND1 D:HIS14 4.3 14.4 1.0 OG D:SER114 4.4 9.4 1.0 CB D:MET11 4.4 16.8 1.0 C D:TYR12 4.4 20.4 1.0 CB D:TYR12 4.4 20.0 1.0 HG D:SER114 4.4 13.3 1.0 CB D:HIS14 4.4 13.3 1.0 CB D:ILE15 4.4 10.5 1.0 HB2 D:PRO78 4.5 10.0 1.0 HB2 D:SER10 4.5 13.9 1.0 O D:HOH311 4.6 9.9 1.0 CD2 D:TYR12 4.7 20.9 1.0 CA D:HIS14 4.7 12.9 1.0 CD D:PRO78 4.7 9.0 1.0 HB2 D:MET11 4.8 16.5 1.0 C D:GLY13 4.8 13.9 1.0 CG D:HIS14 4.9 14.5 1.0 CA D:GLY13 4.9 14.3 1.0 C D:HIS14 4.9 13.0 1.0 HG2 D:PRO78 4.9 10.1 1.0 CA D:ILE15 4.9 10.6 1.0 CG D:TYR12 5.0 20.0 1.0

R.Zambelloni, K.S.H.Beckham, H.J.Wu, M.Elofsson, R.Marquez, M.Gabrielsen, A.J.Roe. Crystal Structures of Wrba, A Spurious Target of the Salicylidene Acylhydrazide Inhibitors of Type III Secretion in Gram-Negative Pathogens, and Verification of Improved Specificity of Next-Generation Compounds. Microbiology (Reading, V. 168 2022ENGL.).
ISSN: ESSN 1465-2080
PubMed: 35829699
DOI: 10.1099/MIC.0.001211