Cadmium in PDB 5qs0: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794, PDB code: 5qs0 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)	52.66 / 1.60
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	59.846, 59.846, 110.282, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.6

The binding sites of Cadmium atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794 (pdb code 5qs0). 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 Z274555794, PDB code: 5qs0:
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 Z274555794


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 Z274555794 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd301 b:23.9 occ:0.50 O A:HOH452 2.3 26.2 0.5 OE1 A:GLU167 2.4 24.7 1.0 SG A:CYS186 2.4 27.4 0.2 SG A:CYS186 2.6 18.4 0.2 CB A:CYS186 3.3 31.2 0.2 CB A:CYS186 3.4 21.9 0.2 CD A:GLU167 3.6 22.7 1.0 CD A:CD302 3.6 25.9 1.0 OE2 A:GLU167 4.3 21.1 1.0 O A:HOH442 4.3 27.4 1.0 CG A:GLU167 4.6 24.4 1.0 CA A:CYS186 4.7 27.4 0.2 CA A:CYS186 4.8 22.5 0.2

Cadmium binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794


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 Z274555794 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd302 b:25.9 occ:1.00 OE2 A:GLU167 2.2 21.1 1.0 O A:HOH460 2.4 20.1 1.0 OE1 A:GLU167 2.7 24.7 1.0 CD A:GLU167 2.7 22.7 1.0 CD A:CD301 3.6 23.9 0.5 NE2 A:GLN191 3.9 40.0 1.0 CG A:GLU167 4.2 24.4 1.0 CG A:PRO188 4.5 32.7 1.0 CB A:PRO188 4.6 27.8 1.0 CB A:GLU167 4.9 21.2 1.0 CA A:PRO188 4.9 24.3 1.0

Cadmium binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794


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 Z274555794 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd303 b:61.4 occ:1.00 O A:HOH454 2.5 35.8 1.0 O A:HOH469 2.7 42.8 1.0 SG A:CYS122 2.7 53.1 1.0 O A:HOH457 3.0 47.8 1.0 CB A:CYS122 3.4 41.8 1.0 CD A:CD305 3.7 59.4 1.0 O A:HOH470 4.2 50.9 1.0 O A:HOH414 4.8 38.8 1.0 CA A:CYS122 4.8 36.6 1.0

Cadmium binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794


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 Z274555794 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd304 b:33.5 occ:1.00 NE2 A:HIS100 2.1 38.3 1.0 O A:HOH445 2.3 23.9 1.0 O A:HOH461 2.3 28.0 1.0 O A:HOH458 2.4 31.0 1.0 CD2 A:HIS100 3.1 38.5 1.0 CE1 A:HIS100 3.1 47.8 1.0 ND1 A:HIS100 4.2 39.3 1.0 CG A:HIS100 4.3 37.7 1.0 C12 A:NZ4306 4.4 53.9 0.7 N1 A:NZ4306 4.6 56.9 0.7 C13 A:NZ4306 4.7 59.5 0.7 CB A:PRO115 4.8 68.3 0.7 CB A:ASN99 5.0 35.9 1.0 C7 A:NZ4306 5.0 57.4 0.7

Cadmium binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z274555794


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 Z274555794 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd305 b:59.4 occ:1.00 SG A:CYS122 2.4 53.1 1.0 O A:HOH470 2.5 50.9 1.0 O A:HOH448 2.5 37.0 1.0 O A:HOH469 2.7 42.8 1.0 CB A:CYS122 3.5 41.8 1.0 CD A:CD303 3.7 61.4 1.0 CA A:CYS122 4.1 36.6 1.0 N A:VAL123 5.0 31.2 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.