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

Protein crystallography data

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

Other elements in 4w78:

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

Chlorine (Cl) 4 atoms
Calcium (Ca) 2 atoms
Sodium (Na) 1 atom

Cadmium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Cadmium 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 Cadmium atom.
In total 13 binding sites of Cadmium where determined in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis, PDB code: 4w78:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Cadmium binding site 1 out of 13 in 4w78

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Cadmium binding site 1 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


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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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cd201

b:13.4
occ:1.00
 OD2 B:ASP29 2.4 13.8 1.0
O B:HOH333 2.4 16.5 1.0
NE2 B:HIS34 2.5 14.9 1.0
OE1 B:GLN31 2.6 20.6 1.0
CL B:CL202 2.6 18.7 1.0
O B:HOH441 2.7 49.0 1.0
OD1 B:ASP29 2.9 15.9 1.0
CG B:ASP29 3.0 16.9 1.0
CD2 B:HIS34 3.3 13.5 1.0
CE1 B:HIS34 3.5 16.1 1.0
CB B:GLN31 3.7 18.6 1.0
CD B:GLN31 3.7 28.8 1.0
O B:HOH366 3.8 26.7 1.0
CB B:ASN51 4.1 10.1 1.0
CG B:GLN31 4.3 26.6 1.0
O B:HOH396 4.4 38.1 1.0
CB B:ASP29 4.5 13.3 1.0
CG B:HIS34 4.5 9.7 1.0
O B:HOH359 4.5 24.7 1.0
ND1 B:HIS34 4.5 12.1 1.0
O B:HOH428 4.6 45.1 1.0
ND2 B:ASN51 4.6 14.9 1.0
O B:HOH411 4.7 40.9 1.0
NE2 B:GLN31 4.8 29.4 1.0
CG B:ASN51 4.9 14.9 1.0
CA B:GLN31 5.0 14.8 1.0

Cadmium binding site 2 out of 13 in 4w78

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Cadmium binding site 2 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


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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 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cd201

b:28.9
occ:1.00
 ND1 C:HIS147 2.4 21.8 1.0
O C:HOH327 2.8 36.9 1.0
O C:HOH310 2.8 40.9 1.0
O C:HOH325 3.0 25.4 1.0
CE1 C:HIS147 3.4 27.4 1.0
CG C:HIS147 3.4 23.5 1.0
OE1 C:GLU126 3.5 38.1 1.0
CB C:HIS147 3.7 21.6 1.0
O C:HOH322 4.2 44.0 1.0
CD C:GLU126 4.2 31.4 1.0
O C:HOH320 4.3 31.2 1.0
NE2 C:HIS147 4.5 24.7 1.0
CD2 C:HIS147 4.6 23.5 1.0
OE2 C:GLU126 4.7 40.2 1.0
CB C:GLU126 5.0 21.8 1.0

Cadmium binding site 3 out of 13 in 4w78

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Cadmium binding site 3 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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
C:Cd202

b:34.2
occ:1.00
 O C:HOH345 2.6 19.7 1.0
OD2 C:ASP95 2.6 34.6 1.0
OD1 C:ASP179 2.7 42.1 1.0
OD1 C:ASP95 2.7 33.2 1.0
O C:HOH387 2.7 33.1 1.0
OD2 C:ASP179 2.9 42.8 1.0
CG C:ASP95 3.0 36.9 1.0
CG C:ASP179 3.1 43.3 1.0
NZ C:LYS166 3.7 29.4 1.0
CG2 C:ILE91 3.9 39.8 1.0
CB C:PRO177 4.1 41.0 1.0
O C:ILE100 4.1 29.4 1.0
O C:PRO177 4.3 38.4 1.0
CG C:PRO177 4.4 40.2 1.0
CB C:ASP95 4.4 32.9 1.0
CD C:PRO177 4.6 39.9 1.0
CB C:ASP179 4.6 41.6 1.0
CE C:LYS166 4.8 27.1 1.0
C C:PRO177 4.9 40.3 1.0
C C:LEU180 4.9 49.9 1.0
O C:LEU180 4.9 49.0 1.0
C C:ILE100 4.9 30.5 1.0
CA C:PRO177 4.9 40.2 1.0

Cadmium binding site 4 out of 13 in 4w78

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Cadmium binding site 4 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd 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
D:Cd201

b:16.5
occ:1.00
 OD2 D:ASP29 2.3 15.3 1.0
NE2 D:HIS34 2.4 15.5 1.0
OE1 D:GLN31 2.4 22.9 1.0
O D:HOH326 2.6 18.2 1.0
CL D:CL203 2.6 19.4 1.0
OD1 D:ASP29 2.9 18.1 1.0
CG D:ASP29 2.9 17.3 1.0
CD2 D:HIS34 3.3 12.9 1.0
CE1 D:HIS34 3.4 12.3 1.0
CD D:GLN31 3.5 32.9 1.0
CB D:GLN31 3.7 22.2 1.0
CB D:ASN51 4.1 10.8 1.0
O D:HOH338 4.1 22.4 1.0
CG D:GLN31 4.2 31.8 1.0
O D:HOH356 4.3 28.0 1.0
CB D:ASP29 4.4 14.1 1.0
NE2 D:GLN31 4.4 37.4 1.0
CG D:HIS34 4.5 11.0 1.0
ND1 D:HIS34 4.5 12.0 1.0
ND2 D:ASN51 4.7 14.9 1.0
CG D:ASN51 5.0 13.9 1.0

Cadmium binding site 5 out of 13 in 4w78

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Cadmium binding site 5 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cd202

b:95.0
occ:1.00
 O D:HOH365 2.8 29.2 1.0
O D:HOH402 2.8 39.0 1.0
O D:HOH346 2.9 26.0 1.0
OD1 D:ASP32 3.2 25.0 0.6
OD2 D:ASP32 3.5 26.4 0.6
CG D:ASP32 3.6 23.6 0.6
OE1 D:GLN43 4.1 39.1 1.0
CG D:GLN31 4.2 31.8 1.0
OD2 D:ASP32 4.4 26.6 0.4
N D:ASP32 4.4 17.5 1.0
CB D:ASP32 4.6 21.3 0.4
NE2 D:GLN43 4.6 35.0 1.0
CG D:ASP32 4.7 23.9 0.4
CD D:GLN43 4.8 34.0 1.0
CB D:ASP32 4.8 22.1 0.6
NE2 D:GLN31 4.9 37.4 1.0

Cadmium binding site 6 out of 13 in 4w78

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Cadmium binding site 6 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 6 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cd204

b:0.4
occ:1.00
 OD1 D:ASP101 2.8 43.5 1.0
O D:HOH307 3.0 37.6 1.0
OD2 D:ASP101 3.0 45.6 1.0
CG D:ASP101 3.3 43.8 1.0
CB D:ASP101 4.8 41.5 1.0

Cadmium binding site 7 out of 13 in 4w78

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Cadmium binding site 7 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 7 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cd201

b:21.0
occ:1.00
 OD1 E:ASP129 2.3 19.1 1.0
OD2 E:ASP129 2.6 25.8 1.0
CG E:ASP129 2.7 22.5 1.0
O E:HOH327 2.8 34.5 1.0
O E:HOH328 2.8 40.1 1.0
NZ E:LYS15 3.8 20.4 1.0
O E:HOH304 4.0 40.7 1.0
CB E:ASP129 4.2 21.4 1.0
O E:HOH324 4.4 41.8 1.0
O E:HOH302 4.8 43.2 1.0
CA E:ASP129 5.0 23.3 1.0

Cadmium binding site 8 out of 13 in 4w78

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Cadmium binding site 8 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 8 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cd202

b:33.2
occ:1.00
 OE1 E:GLU126 2.5 37.4 1.0
OE2 E:GLU126 2.6 36.3 1.0
CD E:GLU126 2.9 35.0 1.0
O E:HOH326 3.0 48.7 1.0
ND1 E:HIS147 4.3 28.9 1.0
CG E:GLU126 4.4 32.9 1.0
O E:HOH320 4.5 32.1 1.0
CE1 E:HIS147 4.9 29.2 1.0

Cadmium binding site 9 out of 13 in 4w78

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Cadmium binding site 9 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 9 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cd203

b:37.4
occ:1.00
 OD1 E:ASP85 2.6 46.2 1.0
O E:HOH361 2.6 23.4 1.0
O E:HOH378 2.7 28.3 1.0
O E:HOH376 2.7 28.1 1.0
CG E:ASP85 3.1 47.2 1.0
OD2 E:ASP85 3.4 51.8 1.0
CB E:ASP85 4.1 41.5 1.0
O E:HOH442 4.1 41.3 1.0
CB E:LEU87 4.2 28.5 1.0
CD E:ARG81 4.3 46.7 1.0
O E:HOH446 4.4 41.9 1.0
N E:GLY88 4.4 28.6 1.0
NE E:ARG81 4.4 47.7 1.0
CG E:ARG81 4.6 43.0 1.0
N E:LEU87 4.7 26.2 1.0
O E:HOH459 4.8 43.7 1.0
CZ E:ARG81 4.9 50.0 1.0
CA E:LEU87 4.9 28.6 1.0
CA E:ASP85 4.9 37.4 1.0

Cadmium binding site 10 out of 13 in 4w78

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Cadmium binding site 10 out of 13 in the Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 10 of Crystal Structure of the CHSH1-CHSH2 Complex From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cd204

b:65.1
occ:1.00
 NE2 E:HIS112 2.8 29.9 1.0
OE1 E:GLU155 3.0 29.1 1.0
CD2 E:HIS112 3.3 34.0 1.0
CD E:GLU155 3.9 29.0 1.0
CE1 E:HIS112 4.0 32.9 1.0
O E:HOH402 4.2 34.5 1.0
CG E:GLU155 4.3 27.3 1.0
CG E:HIS112 4.6 30.6 1.0
O E:HOH445 4.8 41.5 1.0
ND1 E:HIS112 4.9 32.3 1.0
OE2 E:GLU155 5.0 31.8 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
DOI: 10.1021/CB500232H
Page generated: Fri Jul 19 18:00:05 2024

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