Chlorine in PDB 4w78: Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis

The structure of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis, PDB code: 4w78 was solved by K.E.Guja, M.Yang, N.Sampson, M.Garcia-Diaz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.60 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.785, 134.096, 90.420, 90.00, 91.58, 90.00
R / Rfree (%)	17.7 / 20.5

The structure of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis also contains other interesting chemical elements:

Cadmium	(Cd)	13 atoms
Calcium	(Ca)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis (pdb code 4w78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis, PDB code: 4w78:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


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 the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:18.7 occ:1.00 O B:HOH441 2.3 49.0 1.0 CD B:CD201 2.6 13.4 1.0 O B:HOH396 2.8 38.1 1.0 O B:HOH366 2.9 26.7 1.0 N B:ILE52 3.4 13.8 1.0 CG1 B:ILE52 3.6 16.4 1.0 O B:HOH428 3.7 45.1 1.0 CB B:ASN51 3.7 10.1 1.0 CD1 B:ILE52 3.7 20.4 1.0 NE2 B:HIS34 3.8 14.9 1.0 OD2 B:ASP29 3.8 13.8 1.0 O B:HOH333 3.9 16.5 1.0 CB B:ILE52 3.9 14.0 1.0 CE1 B:HIS34 3.9 16.1 1.0 CA B:ASN51 4.0 10.9 1.0 C B:ASN51 4.2 15.7 1.0 OE1 B:GLN31 4.2 20.6 1.0 CA B:ILE52 4.3 12.1 1.0 O B:HOH359 4.3 24.7 1.0 CG B:ASN51 4.7 14.9 1.0 O B:HOH387 4.8 34.9 1.0 ND2 B:ASN51 4.8 14.9 1.0 CG B:ASP29 4.9 16.9 1.0 CD2 B:HIS34 4.9 13.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


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 the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:19.4 occ:1.00 CD D:CD201 2.6 16.5 1.0 O D:HOH338 3.3 22.4 1.0 N D:ILE52 3.5 14.8 1.0 NE2 D:HIS34 3.6 15.5 1.0 CB D:ASN51 3.7 10.8 1.0 OD2 D:ASP29 3.7 15.3 1.0 CE1 D:HIS34 3.8 12.3 1.0 CG1 D:ILE52 3.8 21.5 1.0 CD1 D:ILE52 3.8 23.8 1.0 O D:HOH326 3.9 18.2 1.0 CA D:ASN51 4.0 13.2 1.0 O D:HOH356 4.0 28.0 1.0 OE1 D:GLN31 4.0 22.9 1.0 CB D:ILE52 4.0 16.8 1.0 C D:ASN51 4.2 17.1 1.0 CA D:ILE52 4.4 14.6 1.0 O D:HOH382 4.6 35.7 1.0 CG D:ASN51 4.8 13.9 1.0 CG D:ASP29 4.9 17.3 1.0 CD2 D:HIS34 4.9 12.9 1.0 O C:HOH414 4.9 39.7 1.0 ND2 D:ASN51 5.0 14.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


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 the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl202 b:14.3 occ:1.00 CD F:CD201 2.6 12.5 1.0 O E:HOH343 3.1 16.8 1.0 N F:ILE52 3.4 10.4 1.0 CB F:ASN51 3.6 8.2 1.0 NE2 F:HIS34 3.7 12.6 1.0 CG2 F:ILE52 3.7 13.9 1.0 OD2 F:ASP29 3.7 11.5 1.0 O F:HOH326 3.7 15.5 1.0 CE1 F:HIS34 3.9 13.1 1.0 CB E:ALA104 3.9 12.6 1.0 CA F:ASN51 3.9 10.0 1.0 O F:HOH335 4.1 20.2 1.0 CB F:ILE52 4.1 11.9 1.0 C F:ASN51 4.1 11.5 1.0 CA F:ILE52 4.3 10.2 1.0 O E:HOH349 4.4 19.2 1.0 CG F:ASN51 4.7 14.8 1.0 O E:HOH352 4.7 20.7 1.0 N E:ALA104 4.7 12.7 1.0 ND2 F:ASN51 4.8 16.9 1.0 CD2 F:HIS34 4.9 9.7 1.0 CG F:ASP29 4.9 10.0 1.0 CD1 F:LEU53 4.9 20.4 1.0 CA E:ALA104 5.0 11.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl202 b:27.8 occ:1.00 O H:HOH318 2.2 9.8 1.0 CD H:CD201 2.6 21.7 1.0 O G:HOH413 3.2 44.1 1.0 N H:ILE52 3.4 16.3 1.0 CB H:ASN51 3.5 12.8 1.0 NE2 H:HIS34 3.6 18.5 1.0 O H:HOH347 3.7 28.1 1.0 OD2 H:ASP29 3.8 16.4 1.0 CG2 H:ILE52 3.8 23.6 1.0 CE1 H:HIS34 3.9 19.0 1.0 CA H:ASN51 3.9 12.3 1.0 O H:HOH344 4.1 26.8 1.0 C H:ASN51 4.2 15.2 1.0 O H:HOH317 4.2 51.7 1.0 O H:HOH361 4.2 33.1 1.0 OE1 H:GLN31 4.2 25.5 1.0 CB H:ILE52 4.2 20.4 1.0 CB G:ALA104 4.3 32.8 1.0 CA H:ILE52 4.4 15.9 1.0 O G:HOH417 4.5 46.2 1.0 O H:HOH409 4.6 51.9 1.0 CG H:ASN51 4.6 20.2 1.0 CD2 H:HIS34 4.7 17.8 1.0 ND2 H:ASN51 4.8 18.7 1.0 N G:ALA104 4.8 33.9 1.0 CG H:ASP29 4.9 18.3 1.0

M.Yang, K.E.Guja, S.T.Thomas, M.Garcia-Diaz, N.S.Sampson. A Distinct Maoc-Like Enoyl-Coa Hydratase Architecture Mediates Cholesterol Catabolism in Mycobacterium Tuberculosis. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25203216
DOI: 10.1021/CB500232H