Calcium in PDB 4b4f: Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose

All present enzymatic activity of Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose:
3.2.1.91;

The structure of Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose, PDB code: 4b4f was solved by M.Sandgren, M.Wu, J.Stahlberg, S.Karkehabadi, C.Mitchinson, B.R.Kelemen, E.A.Larenas, H.Hansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.950, 106.700, 92.470, 90.00, 89.96, 90.00
R / Rfree (%)	18.6 / 24.4

The binding sites of Calcium atom in the Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose (pdb code 4b4f). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose, PDB code: 4b4f:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca607 b:19.5 occ:1.00 O A:ASP419 2.3 15.2 1.0 OD1 A:ASP142 2.3 20.6 1.0 O A:ASP142 2.3 17.5 1.0 O A:HOH2007 2.4 19.9 1.0 O A:HOH2008 2.4 17.7 1.0 O A:HOH2205 2.9 28.1 1.0 C A:ASP142 3.3 18.3 1.0 CG A:ASP142 3.5 21.1 1.0 C A:ASP419 3.5 15.6 1.0 CA A:ASP142 3.8 19.1 1.0 NE2 A:HIS358 3.9 15.2 1.0 CB A:ASP142 4.2 19.7 1.0 N A:GLY421 4.3 13.9 1.0 CD2 A:HIS358 4.3 15.3 1.0 CB A:ASP419 4.3 16.5 1.0 C A:ILE420 4.3 14.4 1.0 OD2 A:ASP142 4.4 21.8 1.0 CA A:ILE420 4.4 14.7 1.0 N A:ILE420 4.4 15.2 1.0 CA A:ASP419 4.5 16.0 1.0 OD1 A:ASP485 4.5 13.8 1.0 O A:HIS358 4.5 14.7 1.0 OD2 A:ASP485 4.5 13.8 1.0 N A:ASN143 4.5 17.3 1.0 CE1 A:HIS358 4.6 15.4 1.0 CG A:ASP419 4.6 17.0 1.0 O A:ILE420 4.8 14.9 1.0 CA A:GLY421 4.9 13.0 1.0 O A:HOH2003 4.9 37.6 1.0 OD1 A:ASP419 4.9 16.8 1.0 CG A:ASP485 4.9 13.6 1.0 CA A:ASN143 5.0 16.7 1.0 O A:HOH2062 5.0 24.9 1.0

Calcium binding site 2 out of 3 in the Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca608 b:48.8 occ:1.00 O A:HOH2341 2.4 25.4 1.0 O A:HOH2324 2.4 24.0 1.0 O A:HOH2317 2.5 24.1 1.0 O A:ASN527 2.6 23.5 1.0 O A:HOH2340 2.6 37.0 1.0 O A:HOH2323 3.0 29.6 1.0 C A:ASN527 3.8 23.6 1.0 CB A:ASN527 4.6 25.7 1.0 CA A:ASN528 4.6 21.1 1.0 N A:ASN528 4.6 22.2 1.0 O A:GLN520 4.7 22.7 1.0 NE2 A:GLN520 4.8 19.1 1.0 CA A:ASN527 4.8 24.8 1.0 OD1 A:ASN528 4.9 22.7 1.0

Calcium binding site 3 out of 3 in the Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Thermobifida Fusca CEL6B(E3) Co-Crystallized with Cellobiose within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca607 b:20.2 occ:1.00 O B:ASP419 2.2 14.8 1.0 O B:HOH2006 2.3 13.9 1.0 OD1 B:ASP142 2.4 23.1 1.0 O B:ASP142 2.4 18.5 1.0 O B:HOH2007 2.7 29.0 1.0 C B:ASP142 3.4 19.3 1.0 C B:ASP419 3.5 15.5 1.0 CG B:ASP142 3.6 23.5 1.0 CA B:ASP142 3.8 20.4 1.0 NE2 B:HIS358 3.9 16.3 1.0 CD2 B:HIS358 4.0 16.4 1.0 N B:GLY421 4.1 14.0 1.0 C B:ILE420 4.2 14.2 1.0 CB B:ASP142 4.2 21.7 1.0 CB B:ASP419 4.3 16.8 1.0 CA B:ILE420 4.3 14.5 1.0 N B:ILE420 4.3 15.1 1.0 O B:HIS358 4.4 14.8 1.0 CA B:ASP419 4.4 16.1 1.0 OD2 B:ASP485 4.5 13.3 1.0 N B:ASN143 4.5 18.0 1.0 OD1 B:ASP485 4.6 13.4 1.0 OD2 B:ASP142 4.6 25.4 1.0 CG B:ASP419 4.6 17.4 1.0 OD1 B:ASP419 4.7 17.4 1.0 O B:ILE420 4.7 14.3 1.0 CE1 B:HIS358 4.8 16.3 1.0 CA B:GLY421 4.9 13.3 1.0 O B:HOH2228 4.9 27.7 1.0 CG B:HIS358 4.9 16.1 1.0 CG B:ASP485 5.0 13.3 1.0

M.Sandgren, M.Wu, S.Karkehabadi, C.Mitchinson, B.R.Kelemen, E.A.Larenas, J.Stahlberg, H.Hansson. The Structure of A Bacterial Cellobiohydrolase: the Catalytic Core of the Thermobifida Fusca Family GH6 Cellobiohydrolase CEL6B. J.Mol.Biol. V. 425 622 2013.
ISSN: ISSN 0022-2836
PubMed: 23220193
DOI: 10.1016/J.JMB.2012.11.039