Calcium in PDB 5fl1: Structure of A Hydrolase with An Inhibitor

All present enzymatic activity of Structure of A Hydrolase with An Inhibitor:
3.2.1.169;

The structure of Structure of A Hydrolase with An Inhibitor, PDB code: 5fl1 was solved by N.Cekic, J.E.Heinonen, K.A.Stubbs, C.Roth, E.J.Mceachern, G.J.Davies, D.J.Vocadlo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.08 / 1.95
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.499, 162.113, 223.213, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 22.2

The binding sites of Calcium atom in the Structure of A Hydrolase with An Inhibitor (pdb code 5fl1). 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 Structure of A Hydrolase with An Inhibitor, PDB code: 5fl1:

Calcium binding site 1 out of 1 in the Structure of A Hydrolase with An Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of A Hydrolase with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1718 b:33.5 occ:1.00 O B:HOH2021 2.4 33.1 1.0 O B:GLU32 2.4 39.6 1.0 OE1 B:GLU61 2.4 32.5 1.0 O B:HOH2022 2.5 33.0 1.0 OD1 B:ASP64 2.6 39.8 1.0 OD2 B:ASP64 2.7 35.6 1.0 CG B:ASP64 3.0 38.0 1.0 HB2 B:GLU61 3.1 41.1 1.0 C B:GLU32 3.6 42.4 1.0 CD B:GLU61 3.6 32.3 1.0 HA B:ALA33 3.7 55.0 1.0 H B:GLU61 3.8 40.2 1.0 HB3 B:GLU32 3.9 58.8 1.0 CB B:GLU61 4.0 34.3 1.0 O B:HOH2031 4.0 46.7 1.0 CG B:GLU61 4.2 30.9 1.0 HG2 B:GLU61 4.3 37.1 1.0 CA B:ALA33 4.4 45.8 1.0 N B:ALA33 4.4 46.9 1.0 HG2 B:GLU97 4.5 48.2 1.0 CB B:ASP64 4.5 38.2 1.0 HA B:GLU32 4.5 60.6 1.0 N B:GLU61 4.5 33.5 1.0 CA B:GLU32 4.5 50.5 1.0 HB3 B:GLU61 4.6 41.1 1.0 OE2 B:GLU61 4.6 31.8 1.0 CB B:GLU32 4.6 49.0 1.0 HG3 B:GLU97 4.7 48.2 1.0 OE2 B:GLU97 4.8 44.1 1.0 H B:ASN34 4.8 51.0 1.0 CA B:GLU61 4.8 32.1 1.0 HB2 B:GLU32 4.9 58.8 1.0 HB3 B:ASP64 4.9 45.8 1.0 HB2 B:ASP64 4.9 45.8 1.0 C B:ALA33 4.9 44.9 1.0

N.Cekic, J.E.Heinonen, K.A.Stubbs, C.Roth, Y.He, A.J.Bennet, E.J.Mceachern, G.J.Davies, D.J.Vocadlo. Analysis of Transition State Mimicry By Tight Binding Aminothiazoline Inhibitors Provides Insight Into Catalysis By Humano-Glcnacase. Chem Sci V. 7 3742 2016.
ISSN: ISSN 2041-6520
PubMed: 29997861
DOI: 10.1039/C6SC00370B