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

Protein crystallography data

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

Other elements in 4wnb:

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

Cadmium Binding Sites:

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 4wnb

Go back to Cadmium Binding Sites List in 4wnb
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 4wnb

Go back to Cadmium Binding Sites List in 4wnb
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

Reference:

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
Page generated: Sat Dec 12 08:25:57 2020

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