Calcium in PDB 4qu3: Ges-2 Ertapenem Acyl-Enzyme Complex

The structure of Ges-2 Ertapenem Acyl-Enzyme Complex, PDB code: 4qu3 was solved by N.K.Stewart, C.A.Smith, H.Frase, D.J.Black, S.B.Vakulenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.85 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.001, 81.329, 71.895, 90.00, 101.97, 90.00
R / Rfree (%)	15.8 / 19.7

The structure of Ges-2 Ertapenem Acyl-Enzyme Complex also contains other interesting chemical elements:

Iodine

(I)

6 atoms

The binding sites of Calcium atom in the Ges-2 Ertapenem Acyl-Enzyme Complex (pdb code 4qu3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Ges-2 Ertapenem Acyl-Enzyme Complex, PDB code: 4qu3:

Calcium binding site 1 out of 1 in the Ges-2 Ertapenem Acyl-Enzyme Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Ges-2 Ertapenem Acyl-Enzyme Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:13.6 occ:1.00 OD1 A:ASP94 2.4 22.3 1.0 CG A:ASP94 3.0 23.5 1.0 CB A:ASP94 3.0 21.8 1.0 N A:ASP94 3.1 16.5 1.0 I A:IOD505 3.4 56.5 0.4 N A:PRO93 3.7 12.7 1.0 CA A:ASP94 3.7 19.4 1.0 CD A:PRO93 3.7 14.3 1.0 C A:GLY92 3.8 13.0 1.0 CA A:GLY92 3.9 12.1 1.0 CG A:PRO93 4.1 17.2 1.0 OD2 A:ASP94 4.1 25.9 1.0 C A:PRO93 4.2 15.1 1.0 CA A:PRO93 4.4 14.4 1.0 O A:GLY92 4.4 14.2 1.0 O A:HOH610 4.5 19.6 1.0 N A:GLY92 4.5 13.1 1.0 CB A:PRO93 4.8 16.3 1.0 C A:ASP94 4.9 19.4 1.0

N.K.Stewart, C.A.Smith, H.Frase, D.Black, S.B.Vakulenko. Kinetic and Structural Requirements For Carbapenemase Activity in Ges-Type Beta-Lactamases. Biochemistry 2014.
ISSN: ISSN 0006-2960
PubMed: 25485972
DOI: 10.1021/BI501052T