Cadmium in PDB 5qro: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651, PDB code: 5qro 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)	60.09 / 1.61
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.089, 60.089, 110.488, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 24.7

The binding sites of Cadmium atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651 (pdb code 5qro). 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 Z1506050651, PDB code: 5qro:
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 Z1506050651


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 Z1506050651 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd301 b:23.9 occ:0.50 O A:HOH450 2.2 25.2 0.5 OE1 A:GLU167 2.4 24.1 1.0 SG A:CYS186 2.5 26.4 0.2 SG A:CYS186 2.5 19.1 0.2 CB A:CYS186 3.3 31.1 0.2 CB A:CYS186 3.4 22.4 0.2 CD A:CD302 3.6 25.3 1.0 CD A:GLU167 3.7 20.9 1.0 O A:HOH446 4.2 27.0 1.0 OE2 A:GLU167 4.3 19.8 1.0 CG A:GLU167 4.7 22.6 1.0 CA A:CYS186 4.8 27.0 0.2 CA A:CYS186 4.8 22.8 0.2

Cadmium binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651


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 Z1506050651 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd302 b:25.3 occ:1.00 OE2 A:GLU167 2.2 19.8 1.0 O A:HOH466 2.4 19.3 1.0 OE1 A:GLU167 2.7 24.1 1.0 CD A:GLU167 2.7 20.9 1.0 CD A:CD301 3.6 23.9 0.5 NE2 A:GLN191 3.9 40.3 1.0 CG A:GLU167 4.2 22.6 1.0 CG A:PRO188 4.3 31.5 1.0 O A:HOH450 4.3 25.2 0.5 CB A:PRO188 4.6 28.3 1.0 CB A:GLU167 4.9 21.4 1.0 SG A:CYS186 5.0 19.1 0.2 CA A:PRO188 5.0 25.7 1.0

Cadmium binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651


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 Z1506050651 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd303 b:59.3 occ:1.00 O A:HOH459 2.4 37.4 1.0 O A:HOH472 2.7 42.8 1.0 SG A:CYS122 2.7 50.0 1.0 O A:HOH447 2.8 50.0 1.0 CB A:CYS122 3.3 42.3 1.0 CD A:CD305 3.8 60.3 1.0 O A:HOH473 3.9 50.8 1.0 O A:HOH432 4.6 43.8 1.0 O A:GLN157 4.8 42.4 1.0 CA A:CYS122 4.8 35.7 1.0

Cadmium binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651


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 Z1506050651 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd304 b:32.9 occ:1.00 NE2 A:HIS100 2.2 33.6 1.0 O A:HOH467 2.3 28.9 1.0 O A:HOH462 2.4 22.5 1.0 O A:HOH461 2.4 22.0 1.0 CE1 A:HIS100 3.2 44.8 1.0 CD2 A:HIS100 3.2 34.9 1.0 O A:HOH441 3.7 31.7 1.0 CG A:PRO115 4.0 54.4 1.0 CB A:PRO115 4.3 49.5 1.0 ND1 A:HIS100 4.3 37.7 1.0 CG A:HIS100 4.3 38.9 1.0

Cadmium binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z1506050651


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 Z1506050651 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd305 b:60.3 occ:1.00 O A:HOH473 2.5 50.8 1.0 SG A:CYS122 2.5 50.0 1.0 O A:HOH454 2.5 34.5 1.0 O A:HOH472 2.7 42.8 1.0 CB A:CYS122 3.5 42.3 1.0 CD A:CD303 3.8 59.3 1.0 CA A:CYS122 4.2 35.7 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.