Copper in PDB 8dg0: Crystal Structure of Ecdsba in A Complex with Urea

The structure of Crystal Structure of Ecdsba in A Complex with Urea, PDB code: 8dg0 was solved by R.L.Whitehouse, O.V.Ilyichova, A.J.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.46 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.341, 64.324, 75.346, 90, 125.32, 90
R / Rfree (%)	20.2 / 25.7

The binding sites of Copper atom in the Crystal Structure of Ecdsba in A Complex with Urea (pdb code 8dg0). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 2 binding sites of Copper where determined in the Crystal Structure of Ecdsba in A Complex with Urea, PDB code: 8dg0:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the Crystal Structure of Ecdsba in A Complex with Urea


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of Ecdsba in A Complex with Urea within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:110.2 occ:1.00 CA B:GLN2 3.9 104.0 1.0 CB B:GLN2 4.1 94.0 1.0 N B:GLN2 4.6 92.2 1.0 N B:TYR3 4.9 101.1 1.0 C B:GLN2 5.0 98.8 1.0

Copper binding site 2 out of 2 in the Crystal Structure of Ecdsba in A Complex with Urea


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Crystal Structure of Ecdsba in A Complex with Urea within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:109.8 occ:1.00 NE2 B:HIS41 2.1 63.2 1.0 CD2 B:HIS41 2.8 57.9 1.0 CE1 B:HIS41 3.3 56.5 1.0 O B:GLU38 3.3 46.7 1.0 CG B:HIS41 4.0 51.1 1.0 C B:GLU38 4.0 45.6 1.0 CA B:GLU38 4.2 45.7 1.0 ND1 B:HIS41 4.2 53.0 1.0 O B:GLU37 4.3 46.8 1.0

R.L.Whitehouse, W.S.Alwan, O.V.Ilyichova, A.J.Taylor, I.R.Chandrashekaran, B.Mohanty, B.C.Doak, M.J.Scanlon. Fragment Screening Libraries For the Identification of Protein Hot Spots and Their Minimal Binding Pharmacophores Rsc Med Chem 2022.
ISSN: ESSN 2632-8682
DOI: 10.1039/D2MD00253A