Cadmium in PDB 5qru: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991, PDB code: 5qru was solved by J.A.Newman, A.E.Gavard, A.Fernandez-Cid, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.80 / 1.76
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.080, 60.080, 110.130, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.8

The binding sites of Cadmium atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991 (pdb code 5qru). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 5 binding sites of Cadmium where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991, PDB code: 5qru:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5;

Cadmium binding site 1 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd301 b:29.9 occ:0.50 O A:HOH455 2.2 28.4 0.5 SG A:CYS186 2.5 24.6 0.2 SG A:CYS186 2.5 28.9 0.2 OE1 A:GLU167 2.6 29.6 1.0 CB A:CYS186 3.3 33.5 0.2 CB A:CYS186 3.3 28.7 0.2 CD A:CD302 3.6 31.4 1.0 CD A:GLU167 3.7 28.2 1.0 O A:HOH441 4.2 30.2 1.0 OE2 A:GLU167 4.4 26.0 1.0 CG A:GLU167 4.7 29.9 1.0 CA A:CYS186 4.8 31.0 0.2 CA A:CYS186 4.8 27.8 0.2

Cadmium binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd302 b:31.4 occ:1.00 OE2 A:GLU167 2.3 26.0 1.0 O A:HOH461 2.4 23.5 1.0 OE1 A:GLU167 2.7 29.6 1.0 CD A:GLU167 2.8 28.2 1.0 CD A:CD301 3.6 29.9 0.5 NE2 A:GLN191 4.0 48.3 1.0 CG A:PRO188 4.3 38.1 1.0 CG A:GLU167 4.3 29.9 1.0 O A:HOH455 4.5 28.4 0.5 CB A:PRO188 4.6 32.0 1.0 SG A:CYS186 4.8 24.6 0.2 CB A:GLU167 4.9 28.9 1.0 CA A:PRO188 5.0 30.2 1.0

Cadmium binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd303 b:67.2 occ:1.00 O A:HOH454 2.4 41.0 1.0 O A:HOH470 2.6 44.9 1.0 SG A:CYS122 2.7 52.3 1.0 O A:HOH450 2.8 53.9 1.0 CB A:CYS122 3.3 45.3 1.0 CD A:CD305 3.8 66.2 1.0 O A:HOH471 4.0 53.2 1.0 O A:HOH417 4.7 44.7 1.0 CA A:CYS122 4.8 41.3 1.0 O A:GLN157 4.8 46.6 1.0

Cadmium binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd304 b:39.0 occ:1.00 O A:HOH460 2.2 31.3 1.0 NE2 A:HIS100 2.2 49.1 1.0 O A:HOH458 2.4 27.5 1.0 O A:HOH459 2.5 27.1 1.0 CD2 A:HIS100 3.2 41.7 1.0 CE1 A:HIS100 3.3 51.0 1.0 CG A:PRO115 4.3 61.8 0.6 CG A:HIS100 4.4 43.5 1.0 ND1 A:HIS100 4.4 44.8 1.0 CB A:PRO115 4.5 60.2 0.6

Cadmium binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z235341991 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd305 b:66.2 occ:1.00 SG A:CYS122 2.4 52.3 1.0 O A:HOH449 2.6 36.9 1.0 O A:HOH471 2.6 53.2 1.0 O A:HOH470 2.8 44.9 1.0 CB A:CYS122 3.4 45.3 1.0 CD A:CD303 3.8 67.2 1.0 CA A:CYS122 4.1 41.3 1.0

J.A.Newman, A.E.Gavard, A.Fernandez-Cid, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Pandda Analysis Group Deposition To Be Published.