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Cadmium in PDB 3cxc: The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui

Protein crystallography data

The structure of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui, PDB code: 3cxc was solved by J.A.Ippolito, D.Wang, Z.F.Kanyo, E.M.Duffy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 3.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 213.660, 300.710, 575.370, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 3cxc:

The structure of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 117 atoms
Potassium (K) 2 atoms
Chlorine (Cl) 22 atoms
Sodium (Na) 86 atoms

Cadmium Binding Sites:

The binding sites of Cadmium atom in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui (pdb code 3cxc). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 5 binding sites of Cadmium where determined in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui, PDB code: 3cxc:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5;

Cadmium binding site 1 out of 5 in 3cxc

Go back to Cadmium Binding Sites List in 3cxc
Cadmium binding site 1 out of 5 in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Cd8405

b:0.0
occ:1.00
ND1 N:HIS40 2.6 53.9 1.0
O N:HOH5650 2.9 71.8 1.0
O 0:HOH6928 3.1 73.6 1.0
CG N:HIS40 3.4 53.0 1.0
CB N:HIS40 3.5 54.2 1.0
CE1 N:HIS40 3.6 52.5 1.0
CG N:ARG37 4.4 66.5 1.0
O N:HOH3002 4.5 78.0 1.0
CZ N:ARG37 4.6 64.1 1.0
CB N:ARG37 4.6 65.8 1.0
CD2 N:HIS40 4.6 52.4 1.0
CA N:ARG37 4.7 65.7 1.0
O N:ARG37 4.7 65.2 1.0
NE2 N:HIS40 4.7 52.5 1.0
NE N:ARG37 4.7 65.6 1.0
NH1 N:ARG37 4.8 63.9 1.0
NH2 N:ARG37 4.8 62.1 1.0

Cadmium binding site 2 out of 5 in 3cxc

Go back to Cadmium Binding Sites List in 3cxc
Cadmium binding site 2 out of 5 in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui within 5.0Å range:
probe atom residue distance (Å) B Occ
T:Cd8401

b:83.4
occ:1.00
SG T:CYS36 2.2 70.0 1.0
SG T:CYS6 2.3 72.5 1.0
SG T:CYS32 2.4 51.7 1.0
SG T:CYS9 2.5 72.2 1.0
CB T:CYS9 3.0 72.1 1.0
CB T:CYS6 3.2 74.8 1.0
CB T:CYS36 3.5 70.9 1.0
N T:CYS9 3.7 71.3 1.0
CB T:CYS32 3.7 58.8 1.0
CA T:CYS9 3.9 71.2 1.0
N T:CYS32 4.1 60.3 1.0
OG1 T:THR11 4.4 75.6 1.0
CA T:CYS32 4.5 60.4 1.0
CB T:TYR8 4.6 66.3 1.0
OG T:SER33 4.6 62.8 1.0
N T:GLY10 4.6 72.7 1.0
N T:SER33 4.7 62.7 1.0
CA T:CYS6 4.7 74.7 1.0
C T:CYS9 4.8 72.2 1.0
CA T:CYS36 4.8 70.2 1.0
C T:TYR8 4.8 69.9 1.0
C T:CYS32 5.0 61.4 1.0

Cadmium binding site 3 out of 5 in 3cxc

Go back to Cadmium Binding Sites List in 3cxc
Cadmium binding site 3 out of 5 in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:Cd8403

b:84.7
occ:1.00
SG Y:CYS60 2.3 76.1 1.0
SG Y:CYS57 2.3 77.8 1.0
SG Y:CYS39 2.4 73.7 1.0
SG Y:CYS42 3.0 80.5 1.0
CB Y:CYS57 3.1 81.8 1.0
CB Y:CYS60 3.2 74.3 1.0
CB Y:CYS42 3.3 82.6 1.0
CB Y:CYS39 3.3 75.1 1.0
N Y:CYS60 3.6 77.0 1.0
N Y:CYS42 3.8 85.1 1.0
CA Y:CYS60 3.9 74.9 1.0
CA Y:CYS42 4.1 83.6 1.0
CB Y:HIS59 4.6 83.1 1.0
CA Y:CYS57 4.6 81.7 1.0
CB Y:VAL41 4.7 88.1 1.0
C Y:HIS59 4.7 79.3 1.0
C Y:CYS60 4.7 75.3 1.0
CA Y:CYS39 4.8 78.2 1.0
CB Y:TYR62 4.8 73.9 1.0
C Y:CYS42 4.8 84.1 1.0
CG1 Y:VAL41 4.8 89.4 1.0
N Y:GLY61 4.9 75.7 1.0
CD2 Y:HIS59 4.9 85.7 1.0
C Y:VAL41 4.9 85.8 1.0

Cadmium binding site 4 out of 5 in 3cxc

Go back to Cadmium Binding Sites List in 3cxc
Cadmium binding site 4 out of 5 in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 4 of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui within 5.0Å range:
probe atom residue distance (Å) B Occ
Z:Cd8402

b:89.7
occ:1.00
SG Z:CYS37 2.2 54.2 1.0
SG Z:CYS22 2.4 56.7 1.0
SG Z:CYS19 2.4 59.1 1.0
SG Z:CYS34 2.6 55.9 1.0
CB Z:CYS19 2.9 57.2 1.0
CB Z:CYS22 3.1 53.9 1.0
CB Z:CYS34 3.2 53.1 1.0
CB Z:CYS37 3.4 51.8 1.0
N Z:CYS22 3.5 53.9 1.0
CA Z:CYS22 3.8 55.2 1.0
N Z:CYS37 3.9 50.8 1.0
CA Z:CYS37 4.3 52.9 1.0
CA Z:CYS19 4.3 57.5 1.0
CB Z:PHE39 4.4 58.2 1.0
O Z:HOH1020 4.5 55.8 1.0
C Z:ARG21 4.6 56.1 1.0
CB Z:ARG21 4.6 54.3 1.0
C Z:CYS22 4.6 54.0 1.0
CA Z:CYS34 4.6 54.1 1.0
N Z:GLY23 4.6 52.6 1.0
CB Z:SER36 4.6 49.5 1.0
C Z:CYS19 4.8 57.1 1.0
CA Z:ARG21 4.9 54.7 1.0
N Z:ARG21 4.9 56.1 1.0
C Z:CYS37 4.9 52.1 1.0
O Z:CYS19 4.9 59.7 1.0
N Z:PHE39 5.0 57.2 1.0
C Z:SER36 5.0 50.0 1.0

Cadmium binding site 5 out of 5 in 3cxc

Go back to Cadmium Binding Sites List in 3cxc
Cadmium binding site 5 out of 5 in the The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of The Structure of An Enhanced Oxazolidinone Inhibitor Bound to the 50S Ribosomal Subunit of H. Marismortui within 5.0Å range:
probe atom residue distance (Å) B Occ
2:Cd8404

b:90.9
occ:1.00
SG 2:CYS71 1.8 67.6 1.0
SG 2:CYS11 2.4 82.9 1.0
SG 2:CYS74 2.6 83.7 1.0
CB 2:CYS71 2.8 70.3 1.0
SG 2:CYS14 2.9 81.6 1.0
CB 2:CYS74 3.1 81.2 1.0
CB 2:CYS14 3.5 79.3 1.0
CB 2:CYS11 3.6 78.4 1.0
N 2:CYS74 3.7 82.2 1.0
N 2:CYS14 3.9 78.5 1.0
CA 2:CYS74 4.0 81.4 1.0
O 2:HOH8566 4.2 0.6 1.0
CA 2:CYS71 4.2 71.8 1.0
CA 2:CYS14 4.2 80.1 1.0
OE1 2:GLN18 4.5 91.6 1.0
CB 2:HIS13 4.6 76.8 1.0
C 2:CYS71 4.6 72.6 1.0
O 2:CYS71 4.7 73.4 1.0
N 2:GLY75 4.7 79.3 1.0
C 2:CYS74 4.7 80.3 1.0
C 2:GLU73 4.9 82.6 1.0
CA 2:CYS11 4.9 78.5 1.0
O 2:LYS76 5.0 79.1 1.0
O 2:HOH8539 5.0 74.8 1.0

Reference:

J.Zhou, A.Bhattacharjee, S.Chen, Y.Chen, E.Duffy, J.Farmer, J.Goldberg, R.Hanselmann, J.A.Ippolito, R.Lou, A.Orbin, A.Oyelere, J.Salvino, D.Springer, J.Tran, D.Wang, Y.Wu, G.Johnson. Design at the Atomic Level: Design of Biaryloxazolidinones As Potent Orally Active Antibiotics. Bioorg.Med.Chem.Lett. V. 18 6175 2008.
ISSN: ISSN 0960-894X
PubMed: 18947996
DOI: 10.1016/J.BMCL.2008.10.011
Page generated: Fri Jul 19 15:49:45 2024

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