Calcium in PDB 8u4f: Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose

All present enzymatic activity of Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose:
3.2.1.4;

The structure of Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose, PDB code: 8u4f was solved by E.A.Araujo, I.Polikarpov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.12 / 2.01
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	133.505, 67.641, 100.64, 90, 124.83, 90
R / Rfree (%)	17.8 / 22.7

The structure of Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Calcium atom in the Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose (pdb code 8u4f). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose, PDB code: 8u4f:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca706 b:18.6 occ:1.00 O A:HOH871 2.2 18.3 1.0 O A:ASN583 2.3 18.1 1.0 O A:ASP507 2.3 20.5 1.0 OE2 A:GLU510 2.3 18.1 1.0 OD1 A:ASN586 2.3 23.6 1.0 OD1 A:ASP587 2.4 22.5 1.0 OE1 A:GLU510 2.7 19.3 1.0 CD A:GLU510 2.9 20.0 1.0 CG A:ASP587 3.4 19.5 1.0 C A:ASN583 3.4 23.0 1.0 CG A:ASN586 3.4 21.9 1.0 C A:ASP507 3.5 20.0 1.0 OD2 A:ASP587 3.7 19.9 1.0 ND2 A:ASN586 3.9 22.2 1.0 N A:ASP507 4.0 19.9 1.0 CA A:ASP507 4.1 20.2 1.0 CB A:ASP507 4.2 19.7 1.0 CA A:ASN583 4.2 21.2 1.0 N A:ASN583 4.2 23.6 1.0 CB A:ASN583 4.3 22.5 1.0 CG A:GLU510 4.4 19.7 1.0 N A:PRO584 4.4 24.1 1.0 CA A:PRO584 4.5 23.0 1.0 N A:ASP587 4.5 19.6 1.0 N A:LEU508 4.6 21.6 1.0 CB A:ASP587 4.7 19.8 1.0 C A:ASN586 4.7 21.6 1.0 CB A:ASN586 4.8 21.2 1.0 CA A:LEU508 4.8 20.9 1.0 N A:ASN586 4.8 24.5 1.0 C A:PRO584 4.9 25.2 1.0 CA A:ASP587 4.9 20.6 1.0 CA A:ASN586 5.0 21.5 1.0 CG A:ASN583 5.0 23.8 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of BLCEL9A From Glycoside Hydrolase Family 9 in Complex with Cellohexaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca707 b:16.5 occ:1.00 O A:GLY214 2.4 16.3 1.0 O A:HOH984 2.4 19.1 1.0 O A:ASP261 2.4 21.9 1.0 OG A:SER213 2.5 20.9 1.0 OD2 A:ASP217 2.5 18.1 1.0 OE2 A:GLU218 2.5 21.2 1.0 OE1 A:GLU218 2.6 18.0 1.0 OD1 A:ASP217 2.6 18.9 1.0 CG A:ASP217 2.9 16.7 1.0 CD A:GLU218 2.9 18.0 1.0 C A:GLY214 3.6 18.1 1.0 C A:ASP261 3.6 18.8 1.0 CB A:SER213 3.8 20.9 1.0 C A:SER213 4.2 20.7 1.0 N A:GLY214 4.3 18.6 1.0 CB A:ASP217 4.4 17.4 1.0 CA A:ASP262 4.4 17.9 1.0 CG A:GLU218 4.4 15.9 1.0 OD1 A:ASP261 4.4 17.8 1.0 N A:ASP262 4.5 15.9 1.0 O A:SER213 4.5 17.6 1.0 N A:TYR215 4.5 18.2 1.0 CA A:SER213 4.5 20.0 1.0 CG A:ASP261 4.5 20.1 1.0 CA A:TYR215 4.5 17.3 1.0 OD2 A:ASP261 4.6 21.0 1.0 CA A:GLY214 4.6 17.8 1.0 CA A:ASP261 4.6 16.8 1.0 OG A:SER211 4.7 13.9 1.0 N A:GLU218 4.8 19.1 1.0 CB A:ASP153 4.8 16.2 1.0 O A:HOH1136 4.8 22.2 1.0 O A:HOH910 4.8 15.3 1.0 N A:SER213 4.8 19.5 1.0 N A:ASP217 4.9 18.9 1.0

E.A.De Araujo, A.A.Cortez, V.O.A.Pellegrini, M.M.Vacilotto, A.F.Cruz, P.R.Batista, I.Polikarpov. Molecular Mechanism of Cellulose Depolymerization By the Two-Domain BLCEL9A Enzyme From the Glycoside Hydrolase Family 9. Carbohydr Polym V. 329 21739 2024.
ISSN: ESSN 1879-1344
PubMed: 38286536
DOI: 10.1016/J.CARBPOL.2023.121739