Copper in PDB 7s1l: Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001896 (Compound 72)

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001896 (Compound 72), PDB code: 7s1l 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)	34.37 / 1.62
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.208, 63.944, 74.668, 90, 126.39, 90
R / Rfree (%)	16.1 / 19

The binding sites of Copper atom in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001896 (Compound 72) (pdb code 7s1l). 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-0001896 (Compound 72), PDB code: 7s1l:
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-0001896 (Compound 72)


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-0001896 (Compound 72) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:35.3 occ:1.00 OE1 B:GLU4 2.1 39.4 1.0 CD B:GLN2 2.1 48.5 1.0 OE1 B:GLN2 2.3 43.8 1.0 CG B:GLN2 2.3 35.2 1.0 NE2 B:GLN2 2.9 51.8 1.0 CD B:GLU4 3.1 49.7 1.0 CG B:GLU4 3.5 42.1 1.0 O B:HOH301 3.6 35.7 1.0 CU B:CU202 3.7 46.1 1.0 CB B:GLN2 3.7 34.3 1.0 O B:HOH460 3.9 41.6 1.0 O B:HOH354 4.1 34.6 1.0 OE2 B:GLU4 4.2 56.3 1.0 C B:GLN2 4.9 37.6 1.0 O B:GLN2 4.9 33.0 1.0 CA B:GLN2 4.9 43.5 1.0

Copper binding site 2 out of 2 in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001896 (Compound 72)


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-0001896 (Compound 72) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:46.1 occ:1.00 CU B:CU201 3.7 35.3 1.0 OE1 B:GLU4 4.1 39.4 1.0 CG B:GLU4 4.2 42.1 1.0 NE2 B:GLN2 4.3 51.8 1.0 CD B:GLU4 4.4 49.7 1.0 CD B:GLN2 4.6 48.5 1.0 O B:HOH301 4.9 35.7 1.0 OE1 B:GLN2 5.0 43.8 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