Cadmium in PDB 4wnb: Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa

The structure of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa, PDB code: 4wnb 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)	72.70 / 1.76
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	51.882, 51.882, 436.235, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 25.5

The structure of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

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

Cadmium binding site 1 out of 2 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd201 b:37.1 occ:0.76 OE1 A:GLU159 2.6 30.5 1.0 NE2 A:HIS147 2.6 37.6 1.0 OE2 A:GLU159 2.6 35.6 1.0 O A:HOH337 2.8 38.8 1.0 CD A:GLU159 2.8 39.0 1.0 CD2 A:HIS147 3.1 33.7 1.0 CE1 A:HIS147 3.7 41.9 1.0 CG A:GLU159 4.3 28.7 1.0 CG A:HIS147 4.3 33.6 1.0 ND1 A:HIS147 4.6 39.9 1.0 CB A:GLU159 4.8 34.4 1.0

Cadmium binding site 2 out of 2 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis Bound to 3-Opc-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cd201 b:15.9 occ:1.00 OD2 B:ASP29 2.3 13.0 1.0 NE2 B:HIS34 2.4 12.9 1.0 NE2 B:GLN31 2.6 21.2 1.0 O B:HOH329 2.6 5.0 1.0 CD B:GLN31 2.7 30.6 1.0 O B:HOH338 2.8 25.4 1.0 OD1 B:ASP29 2.9 13.1 1.0 CG B:ASP29 3.0 19.7 1.0 OE1 B:GLN31 3.2 47.2 1.0 CD2 B:HIS34 3.3 12.2 1.0 CE1 B:HIS34 3.3 12.9 1.0 CG B:GLN31 3.3 30.6 1.0 CB B:GLN31 3.9 17.5 1.0 CB B:ASN51 4.0 14.1 1.0 ND1 B:HIS34 4.4 12.6 1.0 CG B:HIS34 4.4 11.9 1.0 CB B:ASP29 4.4 11.1 1.0 O B:HOH346 4.6 32.6 1.0 ND2 B:ASN51 4.6 17.5 1.0 C21 A:4BN203 4.8 46.9 0.9 CG B:ASN51 4.9 16.4 1.0 CA B:ASN51 4.9 17.3 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