Copper in PDB 7s1f: Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38)

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38), PDB code: 7s1f was solved by B.Heras, M.J.Scanlon, J.L.Martin, S.Caria, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.49 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.131, 63.985, 74.333, 90, 126.1, 90
R / Rfree (%)	16.1 / 20.1

The binding sites of Copper atom in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38) (pdb code 7s1f). 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 E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38), PDB code: 7s1f:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38)


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 E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:24.6 occ:0.68 O B:ALA1 2.0 34.2 1.0 OE1 B:GLU4 2.1 39.6 1.0 N B:ALA1 2.2 38.7 1.0 C B:ALA1 2.8 34.8 1.0 CA B:ALA1 3.0 36.9 1.0 CD B:GLU4 3.1 57.4 1.0 CG B:GLU4 3.4 34.0 1.0 CU B:CU202 3.7 21.2 0.5 CB B:ALA1 3.9 37.5 1.0 O B:HOH429 4.0 35.6 1.0 N B:GLN2 4.0 33.8 1.0 O B:HOH328 4.1 30.1 1.0 OE2 B:GLU4 4.2 63.7 1.0 CA B:GLN2 4.7 31.9 1.0 C B:GLN2 4.9 31.7 1.0 CB B:GLU4 4.9 34.0 1.0 O B:GLN2 5.0 30.2 1.0

Copper binding site 2 out of 2 in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38)


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 E.Coli Dsba in Complex with Compound Mips-0001886 (Compound 38) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:21.2 occ:0.47 CU B:CU201 3.7 24.6 0.7 CG B:GLU4 4.1 34.0 1.0 N B:ALA1 4.2 38.7 1.0 OE1 B:GLU4 4.3 39.6 1.0 CD B:GLU4 4.4 57.4 1.0 O B:HOH385 4.7 54.3 1.0 CB B:ALA1 4.9 37.5 1.0

C.D.Bradley, R.L.Whitehouse, K.Rimmer, M.Williams, B.Heras, S.Caria, O.Ilyichova, M.Vazirani, B.Mohanty, J.Harper, M.J.Scanlon, J.S.Simpson. Fluoromethylketone-Fragment Conjugates Designed As Covalent Modifiers of Ecdsba Are Atypical Substrates Chemrxiv 2022.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2022-262LH