Calcium in PDB 4gqr: Human Pancreatic Alpha-Amylase in Complex with Myricetin

All present enzymatic activity of Human Pancreatic Alpha-Amylase in Complex with Myricetin:
3.2.1.1;

The structure of Human Pancreatic Alpha-Amylase in Complex with Myricetin, PDB code: 4gqr was solved by L.K.Williams, G.D.Brayer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.31 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.129, 67.373, 129.929, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.8

The structure of Human Pancreatic Alpha-Amylase in Complex with Myricetin also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Human Pancreatic Alpha-Amylase in Complex with Myricetin (pdb code 4gqr). 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 Human Pancreatic Alpha-Amylase in Complex with Myricetin, PDB code: 4gqr:

Calcium binding site 1 out of 1 in the Human Pancreatic Alpha-Amylase in Complex with Myricetin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Pancreatic Alpha-Amylase in Complex with Myricetin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:5.2 occ:1.00 OD1 A:ASN100 2.3 5.8 1.0 O A:ARG158 2.4 6.4 1.0 O A:HIS201 2.4 5.1 1.0 OD1 A:ASP167 2.5 5.9 1.0 OD2 A:ASP167 2.5 6.6 1.0 CG A:ASP167 2.8 5.6 1.0 CG A:ASN100 3.4 5.6 1.0 C A:ARG158 3.4 6.8 1.0 C A:HIS201 3.6 5.1 1.0 ND2 A:ASN100 3.8 6.5 1.0 CA A:ARG158 4.0 6.2 1.0 CB A:HIS201 4.2 5.1 1.0 CB A:ASP167 4.3 5.3 1.0 O A:ASN100 4.3 5.8 1.0 CA A:HIS201 4.4 5.4 1.0 O A:HOH637 4.5 8.3 1.0 N A:ASP159 4.5 6.5 1.0 N A:MET202 4.5 4.8 1.0 ND2 A:ASN137 4.5 7.3 1.0 O A:CYS160 4.5 6.5 1.0 CA A:MET202 4.7 5.4 1.0 O A:VAL157 4.7 6.2 1.0 CB A:ASN100 4.7 5.7 1.0 CA A:ASP159 4.8 7.0 1.0 O A:LEU168 4.8 6.5 1.0 CG A:MET202 4.9 6.2 1.0 CB A:ARG158 4.9 6.1 1.0 O A:HOH602 4.9 6.3 1.0

L.K.Williams, C.Li, S.G.Withers, G.D.Brayer. Order and Disorder: Differential Structural Impacts of Myricetin and Ethyl Caffeate on Human Amylase, An Antidiabetic Target. J.Med.Chem. V. 55 10177 2012.
ISSN: ISSN 0022-2623
PubMed: 23050660
DOI: 10.1021/JM301273U