Copper in PDB 6pg1: Crystal Structure of Ecdsba in A Complex with Unpurified Reaction Product F1 (Methylpiperazinone 6)

The structure of Crystal Structure of Ecdsba in A Complex with Unpurified Reaction Product F1 (Methylpiperazinone 6), PDB code: 6pg1 was solved by O.V.Ilyichova, M.Bentley, B.Doak, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.21 / 2.01
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.996, 64.410, 74.433, 90.00, 125.85, 90.00
R / Rfree (%)	21.1 / 26.4

The binding sites of Copper atom in the Crystal Structure of Ecdsba in A Complex with Unpurified Reaction Product F1 (Methylpiperazinone 6) (pdb code 6pg1). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total only one binding site of Copper was determined in the Crystal Structure of Ecdsba in A Complex with Unpurified Reaction Product F1 (Methylpiperazinone 6), PDB code: 6pg1:

Copper binding site 1 out of 1 in the Crystal Structure of Ecdsba in A Complex with Unpurified Reaction Product F1 (Methylpiperazinone 6)


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 Unpurified Reaction Product F1 (Methylpiperazinone 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:75.0 occ:1.00 OE1 B:GLU4 1.9 0.3 1.0 O B:ALA1 2.2 0.6 1.0 N B:ALA1 2.8 69.7 1.0 C B:ALA1 3.1 84.7 1.0 CD B:GLU4 3.1 1.0 1.0 CA B:ALA1 3.5 67.3 1.0 CG B:GLU4 3.7 91.9 1.0 OE2 B:GLU4 4.1 0.5 1.0 N B:GLN2 4.2 60.5 1.0 O B:HOH306 4.2 40.4 1.0 CB B:ALA1 4.6 69.2 1.0 CA B:GLN2 4.7 59.8 1.0

M.R.Bentley, O.V.Ilyichova, G.Wang, M.L.Williams, G.Sharma, W.S.Alwan, R.L.Whitehouse, B.Mohanty, P.J.Scammells, B.Heras, J.L.Martin, M.Totsika, B.Capuano, B.C.Doak, M.J.Scanlon. Rapid Elaboration of Fragments Into Leads By X-Ray Crystallographic Screening of Parallel Chemical Libraries (Refil X ). J.Med.Chem. V. 63 6863 2020.
ISSN: ISSN 0022-2623
PubMed: 32529824
DOI: 10.1021/ACS.JMEDCHEM.0C00111