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Cadmium in PDB 3ffc: Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr

Protein crystallography data

The structure of Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr, PDB code: 3ffc was solved by S.Gras, S.R.Burrows, L.Kjer-Nielsen, C.S.Clements, Y.C.Liu, L.C.Sullivan, A.G.Brooks, A.W.Purcell, J.Mccluskey, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.80
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 111.564, 171.807, 272.690, 90.00, 90.00, 90.00
R / Rfree (%) 22.1 / 26.8

Other elements in 3ffc:

The structure of Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr also contains other interesting chemical elements:

Chlorine (Cl) 11 atoms
Sodium (Na) 10 atoms

Cadmium Binding Sites:

The binding sites of Cadmium atom in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr (pdb code 3ffc). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 10 binding sites of Cadmium where determined in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr, PDB code: 3ffc:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Cadmium binding site 1 out of 10 in 3ffc

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Cadmium binding site 1 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cd278

b:45.1
occ:1.00
 OE1 A:GLU180 2.2 34.8 1.0
N A:GLY1 2.4 26.6 1.0
NE2 A:HIS3 2.4 31.8 1.0
O A:GLY1 2.5 27.5 1.0
OE2 A:GLU180 2.7 36.0 1.0
CD A:GLU180 2.8 36.4 1.0
C A:GLY1 3.2 27.3 1.0
CD2 A:HIS3 3.2 30.8 1.0
CA A:GLY1 3.2 27.0 1.0
CE1 A:HIS3 3.5 31.8 1.0
CG A:GLU180 4.3 37.9 1.0
CG A:HIS3 4.4 30.3 1.0
N A:SER2 4.4 28.0 1.0
ND1 A:HIS3 4.5 31.0 1.0

Cadmium binding site 2 out of 10 in 3ffc

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Cadmium binding site 2 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cd100

b:34.3
occ:1.00
 OE2 B:GLU36 2.3 25.6 1.0
OE1 F:GLU19 2.3 21.5 1.0
OD2 B:ASP38 2.3 24.4 1.0
OE2 F:GLU19 2.8 22.6 1.0
OD1 B:ASP38 2.9 23.7 1.0
CG B:ASP38 2.9 22.9 1.0
CD F:GLU19 3.0 22.7 1.0
CD B:GLU36 3.4 23.6 1.0
NH2 F:ARG75 3.6 21.0 1.0
CG B:GLU36 3.9 21.2 1.0
NE B:ARG45 4.2 26.1 1.0
CD B:ARG45 4.3 26.3 1.0
CB B:ASP38 4.3 21.9 1.0
OE1 B:GLU36 4.5 24.0 1.0
CG F:GLU19 4.5 21.9 1.0
CD F:PRO20 4.8 20.8 1.0
CZ F:ARG75 4.8 20.7 1.0
NH2 B:ARG81 4.9 27.4 1.0
CA F:GLU19 5.0 21.6 1.0

Cadmium binding site 3 out of 10 in 3ffc

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Cadmium binding site 3 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cd101

b:0.3
occ:1.00
 OD2 B:ASP53 2.8 32.7 0.5
CE1 B:HIS51 2.8 39.7 1.0
OD1 B:ASP53 2.9 32.8 0.5
CG B:ASP53 3.2 32.5 0.5
ND1 B:HIS51 3.6 38.9 1.0
NE2 B:HIS51 3.8 39.6 1.0
CB B:ASP53 4.7 32.3 1.0
CL B:CL102 4.8 56.0 1.0
CB A:ALA41 4.8 47.1 0.5
CG B:HIS51 4.8 38.1 1.0
CD2 B:HIS51 4.9 39.4 1.0

Cadmium binding site 4 out of 10 in 3ffc

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Cadmium binding site 4 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cd261

b:0.5
occ:1.00
 NE2 E:HIS153 2.7 64.8 1.0
CE1 E:HIS153 3.4 64.9 1.0
CB D:ASP128 3.7 69.2 1.0
CD2 E:HIS153 3.8 64.8 1.0
OD2 D:ASP128 4.3 69.0 1.0
CG D:ASP128 4.5 69.2 1.0
ND1 E:HIS153 4.6 65.1 1.0
CG E:HIS153 4.8 65.1 1.0
CA D:ASP128 4.9 69.1 1.0

Cadmium binding site 5 out of 10 in 3ffc

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Cadmium binding site 5 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cd262

b:0.7
occ:1.00
 OE1 E:GLU181 3.8 51.0 1.0
CD E:GLU181 4.7 51.1 1.0
OE2 E:GLU181 5.0 51.1 1.0

Cadmium binding site 6 out of 10 in 3ffc

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Cadmium binding site 6 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cd278

b:47.0
occ:1.00
 OE1 F:GLU180 2.2 35.7 1.0
NE2 F:HIS3 2.4 32.2 1.0
O F:GLY1 2.4 27.4 1.0
N F:GLY1 2.5 26.6 1.0
CD F:GLU180 2.8 36.2 1.0
OE2 F:GLU180 2.9 36.1 1.0
CD2 F:HIS3 3.1 31.3 1.0
C F:GLY1 3.1 27.3 1.0
CA F:GLY1 3.3 27.0 1.0
CE1 F:HIS3 3.6 32.5 1.0
CG F:GLU180 4.1 37.8 1.0
N F:SER2 4.3 28.0 1.0
CG F:HIS3 4.4 30.8 1.0
ND1 F:HIS3 4.5 31.8 1.0
CA F:SER2 4.9 28.8 1.0

Cadmium binding site 7 out of 10 in 3ffc

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Cadmium binding site 7 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cd100

b:35.4
occ:1.00
 OD2 G:ASP38 2.3 23.1 1.0
OE1 A:GLU19 2.3 21.4 1.0
OE1 G:GLU36 2.3 25.8 1.0
OD1 G:ASP38 2.4 23.1 1.0
CL A:CL283 2.4 36.8 1.0
CG G:ASP38 2.7 22.1 1.0
OE2 A:GLU19 2.7 25.3 1.0
CD A:GLU19 2.9 23.5 1.0
CD G:GLU36 3.1 23.9 1.0
CG G:GLU36 3.4 21.6 1.0
NH2 A:ARG75 4.0 20.6 1.0
OE2 G:GLU36 4.1 24.2 1.0
NE G:ARG45 4.1 27.0 1.0
CB G:ASP38 4.2 21.3 1.0
CG A:GLU19 4.4 22.3 1.0
CD G:ARG45 4.5 26.0 1.0
O A:GLY18 4.6 22.4 1.0
O G:VAL37 4.6 20.4 1.0
CA A:GLU19 4.8 21.7 1.0
CB G:GLU36 4.9 20.1 1.0
C G:VAL37 4.9 20.5 1.0
CD A:PRO20 5.0 20.7 1.0
CA G:ASP38 5.0 21.6 1.0

Cadmium binding site 8 out of 10 in 3ffc

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Cadmium binding site 8 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cd101

b:0.7
occ:1.00
 OD2 G:ASP53 2.7 32.9 0.5
CE1 G:HIS51 2.9 39.3 1.0
ND1 G:HIS51 3.5 38.6 1.0
NE2 G:HIS51 3.8 39.0 1.0
CG G:ASP53 3.8 32.5 0.5
OD1 G:ASP53 4.6 32.6 0.5
CG G:HIS51 4.7 38.0 1.0
CB G:ASP53 4.7 32.2 1.0
CD2 G:HIS51 4.8 38.6 1.0
NA G:NA104 4.9 35.3 1.0

Cadmium binding site 9 out of 10 in 3ffc

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Cadmium binding site 9 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cd213

b:52.6
occ:0.50
 OD1 I:ASP128 2.2 68.1 1.0
NE2 J:HIS153 2.8 64.4 1.0
CG I:ASP128 3.0 67.9 1.0
OD2 I:ASP128 3.0 67.5 1.0
CE1 J:HIS153 3.4 64.4 1.0
CD2 J:HIS153 4.0 64.7 0.5
CB I:ASP128 4.5 67.7 1.0
ND1 J:HIS153 4.7 64.2 1.0
CD2 I:PHE209 5.0 82.0 1.0
CG J:HIS153 5.0 64.7 1.0

Cadmium binding site 10 out of 10 in 3ffc

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Cadmium binding site 10 out of 10 in the Crystal Structure of CF34 Tcr in Complex with Hla-B8/Flr


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 CF34 Tcr in Complex with Hla-B8/Flr within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cd261

b:0.8
occ:1.00
 CL J:CL263 3.7 55.2 1.0
OE2 J:GLU181 4.1 50.9 1.0
CD J:GLU181 4.9 51.4 1.0

Reference:

S.Gras, S.R.Burrows, L.Kjer-Nielsen, C.S.Clements, Y.C.Liu, L.C.Sullivan, M.J.Bell, A.G.Brooks, A.W.Purcell, J.Mccluskey, J.Rossjohn. The Shaping of T Cell Receptor Recognition By Self-Tolerance. Immunity V. 30 193 2009.
ISSN: ISSN 1074-7613
PubMed: 19167249
DOI: 10.1016/J.IMMUNI.2008.11.011
Page generated: Sat Dec 12 08:21:25 2020

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