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

Protein crystallography data

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

Chlorine Binding Sites:

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 6fdu

Go back to Chlorine Binding Sites List in 6fdu
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 6fdu

Go back to Chlorine Binding Sites List in 6fdu
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 6fdu

Go back to Chlorine Binding Sites List in 6fdu
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 6fdu

Go back to Chlorine Binding Sites List in 6fdu
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

Reference:

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
Page generated: Sat Dec 12 12:58:33 2020

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