Calcium in PDB 5lzh: Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262

The structure of Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262, PDB code: 5lzh was solved by J.E.Heggelund, T.Martinsen, U.Krengel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.55 / 1.13
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.736, 66.063, 76.389, 90.00, 105.67, 90.00
R / Rfree (%)	19.7 / 22.9

The binding sites of Calcium atom in the Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262 (pdb code 5lzh). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262, PDB code: 5lzh:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:49.7 occ:1.00 OE2 C:GLU79 2.6 22.2 0.5 OE1 C:GLU79 2.6 23.1 0.5 OE1 C:GLU79 2.9 22.7 0.5 CD C:GLU79 3.1 21.6 0.5 OE2 C:GLU79 3.2 24.0 0.5 CD C:GLU79 3.3 22.2 0.5 CA C:CA203 3.9 60.9 1.0 NZ C:LYS23 4.0 25.0 1.0 CG C:GLU79 4.6 20.3 0.5 CG C:GLU79 4.7 20.9 0.5

Calcium binding site 2 out of 3 in the Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca203 b:60.9 occ:1.00 OE2 C:GLU79 2.5 24.0 0.5 O C:HOH347 2.7 44.2 1.0 OE1 C:GLU79 3.4 22.7 0.5 CD C:GLU79 3.7 22.2 0.5 CD C:GLU79 3.8 21.6 0.5 CA C:CA202 3.9 49.7 1.0 OE2 C:GLU79 4.0 22.2 0.5 OE1 C:GLU79 4.3 23.1 0.5 O C:HOH389 4.4 30.8 1.0 O B:HOH387 4.6 21.5 1.0 CG C:GLU79 4.6 20.3 0.5 ND2 B:ASN103 4.7 26.1 1.0 O C:HOH366 4.7 33.8 1.0 O C:HOH395 4.7 40.6 1.0 CG C:GLU79 4.7 20.9 0.5

Calcium binding site 3 out of 3 in the Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Cholera Toxin Classical B-Pentamer in Complex with Inhibitor PC262 within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca203 b:98.8 occ:1.00 O D:HOH321 2.4 38.2 1.0 OE2 E:GLU79 3.3 29.2 1.0 O D:HOH384 3.9 61.1 1.0 OE1 E:GLU79 3.9 30.4 1.0 CD E:GLU79 4.0 25.5 1.0 CB D:ASN103 4.3 37.0 1.0 ND2 D:ASN103 4.4 35.3 1.0 CG D:ASN103 4.5 35.9 1.0 N D:TRS202 4.8 42.0 1.0 O D:HOH319 4.9 36.7 1.0

J.E.Heggelund, A.Mackenzie, T.Martinsen, J.Benjamin Heim, P.Cheshev, A.Bernardi, U.Krengel. Towards New Cholera Prophylactics and Treatment: Crystal Structures of Bacterial Enterotoxins in Complex with GM1 Mimics. Sci Rep V. 7 2326 2017.
ISSN: ESSN 2045-2322
PubMed: 28539625
DOI: 10.1038/S41598-017-02179-0