Calcium in PDB 5mu9: Moa-E-64 Complex

The structure of Moa-E-64 Complex, PDB code: 5mu9 was solved by G.Cordara, D.Manna, U.Krengel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.38 / 1.30
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	120.934, 120.934, 99.851, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 18.3

The structure of Moa-E-64 Complex also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Calcium atom in the Moa-E-64 Complex (pdb code 5mu9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Moa-E-64 Complex, PDB code: 5mu9:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Moa-E-64 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Moa-E-64 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca313 b:8.0 occ:1.00 O A:GLN211 2.3 8.8 1.0 OD2 A:ASP216 2.4 7.8 1.0 OD1 A:ASP214 2.4 8.6 1.0 OD2 A:ASP217 2.4 7.5 1.0 O A:HOH432 2.4 8.2 1.0 CG A:ASP216 3.2 7.6 1.0 CG A:ASP217 3.3 7.6 1.0 C A:GLN211 3.4 7.2 1.0 OD1 A:ASP216 3.4 9.1 1.0 CG A:ASP214 3.5 10.8 1.0 OD1 A:ASP217 3.7 8.4 1.0 CA A:CA314 3.9 9.2 1.0 OD2 A:ASP214 4.0 11.1 1.0 CA A:GLN211 4.0 7.5 1.0 N A:ASP214 4.3 8.4 1.0 O A:HOH490 4.3 11.1 1.0 N A:ASP217 4.5 8.0 1.0 N A:ILE212 4.5 8.3 1.0 CB A:ASP217 4.7 7.8 1.0 CB A:ASP214 4.7 9.7 1.0 CB A:ASP216 4.7 8.4 1.0 C A:ILE212 4.7 8.5 1.0 N A:TYR213 4.8 7.7 1.0 CA A:ILE212 4.9 7.7 1.0 CB A:GLN211 4.9 8.6 1.0 CA A:ASP214 4.9 9.2 1.0

Calcium binding site 2 out of 3 in the Moa-E-64 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Moa-E-64 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca314 b:9.2 occ:1.00 O4 A:E64312 2.3 14.4 1.0 OD1 A:ASP216 2.3 9.1 1.0 OD2 A:ASP214 2.3 11.1 1.0 O A:HOH656 2.4 13.9 1.0 CG A:ASP214 3.1 10.8 1.0 OD1 A:ASP214 3.3 8.6 1.0 C4 A:E64312 3.4 15.4 1.0 CG A:ASP216 3.4 7.6 1.0 CA A:CA313 3.9 8.0 1.0 OD2 A:ASP216 4.0 7.8 1.0 C3 A:E64312 4.1 17.0 1.0 N1 A:E64312 4.4 16.8 1.0 O A:HOH480 4.5 13.0 1.0 CB A:ASP214 4.5 9.7 1.0 C6 A:E64312 4.6 18.3 1.0 C9 A:E64312 4.6 19.9 1.0 CB A:ASP216 4.7 8.4 1.0 CA A:GLN211 4.8 7.5 1.0 SG A:CYS215 4.8 11.7 1.0

Calcium binding site 3 out of 3 in the Moa-E-64 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Moa-E-64 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca316 b:12.1 occ:0.50 O A:HOH644 2.1 36.6 1.0 O A:HOH637 2.4 28.8 1.0 O2 A:FUC307 2.4 16.4 1.0 O A:HOH571 2.5 24.6 1.0 O3 A:FUC307 2.7 17.2 1.0 C2 A:FUC307 3.4 14.0 1.0 C3 A:FUC307 3.5 15.1 1.0 C3 A:GLA309 4.6 9.9 1.0 O A:HOH559 4.6 18.3 1.0 C4 A:GLA309 4.7 9.6 1.0 C1 A:FUC307 4.7 10.6 1.0 C4 A:FUC307 4.9 15.9 1.0 O A:HOH609 4.9 12.2 1.0 O2 A:GLA308 4.9 10.2 1.0 O3 A:GLA309 4.9 11.2 1.0

G.Cordara, D.Manna, U.Krengel. Family of Papain-Like Fungal Chimerolectins with Distinct Ca(2+)-Dependent Activation Mechanism. Biochemistry V. 56 4689 2017.
ISSN: ISSN 1520-4995
PubMed: 28665586
DOI: 10.1021/ACS.BIOCHEM.7B00317