Cadmium in PDB 5qrq: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558, PDB code: 5qrq 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)	59.89 / 2.10
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	59.891, 59.891, 109.911, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 27.7

The binding sites of Cadmium atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558 (pdb code 5qrq). 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 Z645232558, PDB code: 5qrq:
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 Z645232558


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 Z645232558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd301 b:28.0 occ:0.50 O A:HOH456 2.4 19.7 0.5 SG A:CYS186 2.5 23.4 0.2 OE1 A:GLU167 2.5 32.8 1.0 SG A:CYS186 2.6 31.0 0.2 CB A:CYS186 3.2 30.1 0.2 CB A:CYS186 3.3 26.3 0.2 CD A:CD302 3.6 28.7 1.0 CD A:GLU167 3.7 31.5 1.0 O A:HOH436 4.3 26.5 1.0 OE2 A:GLU167 4.4 30.7 1.0 CG A:GLU167 4.7 33.2 1.0 CA A:CYS186 4.7 29.9 0.2 CA A:CYS186 4.8 27.4 0.2

Cadmium binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558


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 Z645232558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd302 b:28.7 occ:1.00 OE2 A:GLU167 2.3 30.7 1.0 O A:HOH458 2.4 11.7 1.0 OE1 A:GLU167 2.7 32.8 1.0 CD A:GLU167 2.8 31.5 1.0 CD A:CD301 3.6 28.0 0.5 NE2 A:GLN191 3.9 48.7 1.0 CG A:GLU167 4.3 33.2 1.0 CG A:PRO188 4.4 32.5 1.0 CB A:PRO188 4.7 30.7 1.0 SG A:CYS186 4.7 23.4 0.2 CA A:PRO188 4.9 32.0 1.0 CB A:GLU167 4.9 31.9 1.0

Cadmium binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558


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 Z645232558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd303 b:73.7 occ:1.00 O A:HOH448 2.4 34.6 1.0 SG A:CYS122 2.6 58.5 1.0 O A:HOH470 2.8 46.3 1.0 O A:HOH432 2.9 44.5 1.0 CB A:CYS122 3.3 42.7 1.0 CD A:CD305 3.7 69.5 1.0 O A:HOH469 4.0 58.4 1.0 O A:HOH420 4.7 36.3 1.0 O A:GLN157 4.7 49.9 1.0 CA A:CYS122 4.8 40.7 1.0

Cadmium binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558


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 Z645232558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd304 b:37.9 occ:1.00 O A:HOH455 2.0 25.0 1.0 O A:HOH454 2.1 18.2 1.0 NE2 A:HIS100 2.2 52.3 1.0 O A:HOH462 2.5 19.2 1.0 CD2 A:HIS100 3.2 48.6 1.0 O A:HOH447 3.3 40.8 1.0 CE1 A:HIS100 3.3 51.6 1.0 CG A:HIS100 4.4 46.1 1.0 ND1 A:HIS100 4.4 47.0 1.0 CG A:PRO115 4.4 66.1 1.0 CB A:PRO115 4.5 66.2 1.0

Cadmium binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z645232558


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 Z645232558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd305 b:69.5 occ:1.00 SG A:CYS122 2.6 58.5 1.0 O A:HOH443 2.7 35.1 1.0 O A:HOH469 2.8 58.4 1.0 O A:HOH470 2.9 46.3 1.0 CB A:CYS122 3.5 42.7 1.0 CD A:CD303 3.7 73.7 1.0 CA A:CYS122 4.1 40.7 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.