Copper in PDB 7s1c: Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001897 (Compound 1)

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001897 (Compound 1), PDB code: 7s1c was solved by B.Heras, M.J.Scanlon, J.L.Martin, P.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.199, 63.701, 74.257, 90, 126.11, 90
R / Rfree (%)	16.7 / 20.9

The binding sites of Copper atom in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001897 (Compound 1) (pdb code 7s1c). 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-0001897 (Compound 1), PDB code: 7s1c:
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-0001897 (Compound 1)


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-0001897 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:41.8 occ:1.00 OD2 B:ASP44 2.3 31.6 1.0 CD2 B:HIS41 2.4 43.0 1.0 O B:HOH424 2.6 42.2 1.0 O B:HOH430 2.9 50.7 1.0 CG B:HIS41 3.2 34.0 1.0 CG B:ASP44 3.3 29.3 1.0 CB B:HIS41 3.5 27.8 1.0 NE2 B:HIS41 3.5 42.9 1.0 CB B:ASP44 3.5 28.8 1.0 ND1 B:HIS41 4.4 39.5 1.0 OD1 B:ASP44 4.4 26.1 1.0 CE1 B:HIS41 4.5 35.3 1.0 O B:HOH391 4.5 36.5 1.0 CA B:HIS41 4.8 25.4 1.0

Copper binding site 2 out of 2 in the Crystal Structure of E.Coli Dsba in Complex with Compound Mips-0001897 (Compound 1)


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-0001897 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:44.9 occ:1.00 CG B:GLN2 2.4 36.5 1.0 OE1 B:GLU4 2.4 56.2 1.0 NE2 B:GLN2 2.7 42.1 1.0 CD B:GLN2 2.7 47.9 1.0 CD B:GLU4 3.4 49.6 1.0 CB B:GLN2 3.5 57.2 1.0 OE1 B:GLN2 3.7 49.6 1.0 CG B:GLU4 3.8 40.3 1.0 O B:HOH345 4.1 29.4 1.0 O B:HOH448 4.2 33.6 1.0 OE2 B:GLU4 4.5 38.9 1.0 O B:GLN2 4.8 32.2 1.0 CA B:GLN2 4.8 44.7 1.0 C B:GLN2 4.9 32.8 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