Chlorine in PDB 6fdu: Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3

The structure of Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3, PDB code: 6fdu was solved by Y.Ramirez, C.Kisker, E.Altmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.84 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.080, 57.093, 116.381, 90.00, 96.00, 90.00
R / Rfree (%)	20 / 24

The binding sites of Chlorine atom in the Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3 (pdb code 6fdu). 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 Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3, PDB code: 6fdu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:67.6 occ:1.00 O A:PRO183 2.9 34.6 1.0 ND1 A:HIS235 3.2 32.3 1.0 O A:LEU185 3.3 34.9 1.0 O A:HIS235 3.5 29.0 1.0 CE1 A:HIS179 3.6 31.5 1.0 C A:LEU185 3.7 32.6 1.0 CB A:THR239 3.7 31.5 1.0 CA A:ILE186 3.7 33.7 1.0 ND1 A:HIS179 3.8 31.1 1.0 N A:ILE186 3.8 32.4 1.0 CA A:THR239 3.9 32.4 1.0 CB A:ILE186 3.9 33.8 1.0 CA A:HIS235 3.9 32.1 1.0 N A:THR239 4.0 32.6 1.0 CB A:HIS235 4.0 33.1 1.0 OG1 A:THR239 4.0 30.3 1.0 CG A:HIS235 4.0 33.4 1.0 C A:PRO183 4.1 33.5 1.0 C A:HIS235 4.1 30.9 1.0 O A:GLY184 4.1 36.2 1.0 C A:GLY184 4.1 34.7 1.0 CE1 A:HIS235 4.2 33.8 1.0 CG A:ARG238 4.3 42.7 1.0 CB A:ARG238 4.4 41.1 1.0 N A:LEU185 4.4 33.6 1.0 C A:ARG238 4.5 35.8 1.0 CG1 A:ILE186 4.5 33.8 1.0 CA A:GLY184 4.6 34.3 1.0 CA A:LEU185 4.7 34.1 1.0 N A:GLY184 4.8 33.8 1.0 NE2 A:HIS179 4.9 32.7 1.0 CD A:PRO187 4.9 35.2 1.0

Chlorine binding site 2 out of 4 in the Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.5 occ:1.00 CLA B:D5W501 0.0 0.5 1.0 CAK B:D5W501 1.8 0.2 1.0 CAL B:D5W501 2.7 0.8 1.0 CAJ B:D5W501 2.8 0.1 1.0 O B:ALA266 3.3 89.3 1.0 CAM B:D5W501 4.0 0.0 1.0 C B:ALA266 4.1 96.8 1.0 CAI B:D5W501 4.2 0.8 1.0 CA B:ALA266 4.3 94.2 1.0 CB B:ALA266 4.5 91.2 1.0 CAN B:D5W501 4.5 0.6 1.0

Chlorine binding site 3 out of 4 in the Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.5 occ:1.00 CLB B:D5W501 0.0 0.5 1.0 CAM B:D5W501 1.8 0.0 1.0 CAL B:D5W501 2.7 0.8 1.0 CAN B:D5W501 2.8 0.6 1.0 CAK B:D5W501 4.0 0.2 1.0 CAI B:D5W501 4.2 0.8 1.0 CE B:LYS263 4.4 99.9 1.0 CAJ B:D5W501 4.6 0.1 1.0 CB B:ALA266 4.9 91.2 1.0

Chlorine binding site 4 out of 4 in the Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Chlamydia Trachomatis Effector Protein CDU1 Bound to Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:72.1 occ:1.00 O B:PRO183 3.1 31.0 1.0 ND1 B:HIS235 3.2 34.7 1.0 O B:HIS235 3.4 31.2 1.0 O B:LEU185 3.4 27.9 1.0 CB B:THR239 3.5 32.3 1.0 CA B:ILE186 3.7 28.7 1.0 CA B:THR239 3.7 32.6 1.0 C B:LEU185 3.7 27.8 1.0 CB B:ILE186 3.7 29.4 1.0 CE1 B:HIS179 3.8 30.6 1.0 N B:ILE186 3.8 27.9 1.0 N B:THR239 3.9 34.1 1.0 CA B:HIS235 3.9 31.5 1.0 OG1 B:THR239 3.9 32.8 1.0 ND1 B:HIS179 3.9 29.3 1.0 CB B:HIS235 4.0 32.5 1.0 C B:HIS235 4.0 31.1 1.0 CG B:HIS235 4.0 33.3 1.0 O B:GLY184 4.2 31.3 1.0 CE1 B:HIS235 4.2 36.0 1.0 C B:GLY184 4.2 28.6 1.0 CG B:ARG238 4.3 48.1 1.0 C B:PRO183 4.3 30.3 1.0 CB B:ARG238 4.4 43.4 1.0 CG1 B:ILE186 4.4 30.4 1.0 C B:ARG238 4.5 36.2 1.0 N B:LEU185 4.6 27.7 1.0 CA B:GLY184 4.7 29.1 1.0 CA B:LEU185 4.8 28.0 1.0 CG2 B:THR239 4.8 32.3 1.0 CA B:ARG238 4.9 39.6 1.0 CD B:PRO187 4.9 31.0 1.0 CD1 B:ILE186 4.9 30.6 1.0 N B:GLY184 5.0 29.7 1.0 CG2 B:ILE186 5.0 30.2 1.0

Y.A.Ramirez, T.B.Adler, E.Altmann, T.Klemm, C.Tiesmeyer, F.Sauer, S.G.Kathman, A.V.Statsyuk, C.Sotriffer, C.Kisker. Structural Basis of Substrate Recognition and Covalent Inhibition of CDU1 From Chlamydia Trachomatis. Chemmedchem V. 13 2014 2018.
ISSN: ESSN 1860-7187
PubMed: 30028574
DOI: 10.1002/CMDC.201800364