Copper in PDB 7s1d: Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001877 (Compound 39)

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001877 (Compound 39), PDB code: 7s1d 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)	33.03 / 1.59
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.966, 64.22, 74.356, 90, 126.04, 90
R / Rfree (%)	15.8 / 19.4

The binding sites of Copper atom in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001877 (Compound 39) (pdb code 7s1d). 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-0001877 (Compound 39), PDB code: 7s1d:
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-0001877 (Compound 39)


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-0001877 (Compound 39) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:22.4 occ:1.00 O B:HOH392 2.0 19.4 1.0 O B:ALA1 2.0 24.3 1.0 N B:ALA1 2.1 27.8 1.0 OE1 B:GLU4 2.5 27.2 1.0 C B:ALA1 2.7 24.9 1.0 CA B:ALA1 2.9 26.8 1.0 CD B:GLU4 3.5 28.5 1.0 CU B:CU202 3.5 22.6 1.0 CG B:GLU4 3.6 24.6 1.0 CB B:ALA1 3.8 27.4 1.0 O B:HOH370 4.0 20.4 1.0 N B:GLN2 4.0 24.0 1.0 O B:HOH484 4.1 29.9 1.0 OE2 B:GLU4 4.6 31.8 1.0 CA B:GLN2 4.7 22.3 1.0 C B:GLN2 4.9 22.7 1.0

Copper binding site 2 out of 2 in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001877 (Compound 39)


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-0001877 (Compound 39) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:22.6 occ:1.00 OE1 B:GLU4 2.0 27.2 1.0 CD B:GLU4 2.8 28.5 1.0 O B:HOH333 3.0 52.7 1.0 OE2 B:GLU4 3.1 31.8 1.0 O B:HOH508 3.4 27.2 1.0 CU B:CU201 3.5 22.4 1.0 N B:ALA1 3.9 27.8 1.0 CG B:GLU4 4.1 24.6 1.0 O B:HOH392 4.4 19.4 1.0 CA B:ALA1 4.9 26.8 1.0 CB B:ALA1 4.9 27.4 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