Calcium in PDB 1rq5: Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum

All present enzymatic activity of Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum:
3.2.1.91;

The structure of Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum, PDB code: 1rq5 was solved by F.D.Schubot, I.A.Kataeva, J.Chang, A.K.Shah, L.G.Ljungdahl, J.P.Rose, B.C.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	108.600, 108.600, 119.180, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 27

The binding sites of Calcium atom in the Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum (pdb code 1rq5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum, PDB code: 1rq5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca818 b:19.3 occ:1.00 O A:TYR559 2.4 26.4 1.0 OE1 A:GLU563 2.5 23.6 1.0 O A:GLY617 2.5 14.2 1.0 OD2 A:ASP562 2.7 20.0 1.0 OD2 A:ASP557 2.7 28.4 1.0 OE2 A:GLU563 2.7 22.0 1.0 O A:HOH1133 2.8 55.6 1.0 OD1 A:ASP562 2.9 21.7 1.0 CD A:GLU563 2.9 23.2 1.0 CG A:ASP562 3.2 20.5 1.0 CG A:ASP557 3.4 27.0 1.0 OD1 A:ASP557 3.5 29.8 1.0 C A:TYR559 3.6 26.7 1.0 C A:GLY617 3.7 16.5 1.0 CA A:VAL560 4.1 25.9 1.0 N A:VAL560 4.3 25.8 1.0 CD2 A:TYR559 4.3 33.9 1.0 CG A:GLU563 4.4 21.9 1.0 CA A:GLY617 4.5 15.9 1.0 N A:THR618 4.6 17.9 1.0 O A:HOH970 4.6 15.1 1.0 CB A:ASP562 4.6 20.8 1.0 CA A:THR618 4.7 19.5 1.0 CB A:ASP557 4.7 26.4 1.0 CA A:TYR559 4.7 27.2 1.0 N A:GLU563 4.7 23.2 1.0 CB A:TYR559 4.8 29.8 1.0 OG1 A:THR619 4.8 14.6 1.0 N A:THR619 4.8 18.6 1.0 CG A:TYR559 4.9 31.9 1.0 C A:VAL560 4.9 26.7 1.0 CG1 A:VAL560 5.0 24.3 1.0

Calcium binding site 2 out of 2 in the Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From C. Thermocellum within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca819 b:19.4 occ:1.00 OD1 A:ASP438 2.4 14.1 1.0 OD2 A:ASP421 2.5 19.2 1.0 O A:GLU428 2.5 15.4 1.0 O A:TYR433 2.5 14.9 1.0 OD1 A:ASP435 2.6 15.5 1.0 OD1 A:ASN431 2.8 6.7 1.0 C A:TYR433 3.5 13.8 1.0 CG A:ASP421 3.5 19.6 1.0 CG A:ASP438 3.6 13.2 1.0 C A:GLU428 3.6 16.2 1.0 CG A:ASP435 3.7 13.3 1.0 CG A:ASN431 3.7 13.0 1.0 N A:ASP435 3.8 11.8 1.0 N A:TYR433 3.9 14.7 1.0 O A:GLN429 3.9 21.9 1.0 CA A:ASP421 3.9 16.5 1.0 CA A:ASP435 4.0 13.3 1.0 CA A:TYR433 4.0 13.2 1.0 CB A:ASP421 4.1 16.7 1.0 C A:GLN429 4.1 19.5 1.0 C A:PRO434 4.1 12.2 1.0 N A:ASN431 4.1 17.4 1.0 CB A:GLU428 4.2 16.1 1.0 OD2 A:ASP438 4.3 14.2 1.0 CB A:TYR433 4.3 12.6 1.0 ND2 A:ASN431 4.4 14.0 1.0 OD1 A:ASP421 4.4 19.4 1.0 O A:PRO434 4.4 11.6 1.0 N A:GLY422 4.4 14.5 1.0 N A:PRO434 4.5 13.5 1.0 CB A:ASP435 4.5 12.3 1.0 N A:GLN429 4.5 17.7 1.0 CA A:GLN429 4.5 18.1 1.0 OD2 A:ASP435 4.5 16.9 1.0 N A:ASN430 4.6 19.7 1.0 CA A:GLU428 4.6 16.7 1.0 CA A:PRO434 4.6 13.8 1.0 CB A:ASP438 4.7 12.2 1.0 N A:GLY432 4.7 13.9 1.0 CB A:ASN431 4.7 13.8 1.0 C A:ASP421 4.7 16.0 1.0 CA A:ASN431 4.8 14.8 1.0 CA A:ASN430 4.8 20.6 1.0 C A:ASN431 4.9 15.4 1.0 C A:GLY432 4.9 15.1 1.0

F.D.Schubot, I.A.Kataeva, J.Chang, A.K.Shah, L.G.Ljungdahl, J.P.Rose, B.C.Wang. Structural Basis For the Exocellulase Activity of the Cellobiohydrolase Cbha From Clostridium Thermocellum Biochemistry V. 43 1163 2004.
ISSN: ISSN 0006-2960
PubMed: 14756552
DOI: 10.1021/BI030202I