Calcium in PDB 5m2s: R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin

The structure of R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin, PDB code: 5m2s was solved by P.Bule, S.Najmudin, A.L.Carvalho, C.M.G.A.Fontes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.58 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.610, 64.490, 47.670, 90.00, 116.72, 90.00
R / Rfree (%)	13.4 / 15.7

The binding sites of Calcium atom in the R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin (pdb code 5m2s). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin, PDB code: 5m2s:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:11.2 occ:1.00 O A:ALA133 2.4 6.8 1.0 O A:HOH459 2.4 17.2 1.0 O A:HOH422 2.4 13.4 1.0 O A:HOH329 2.5 8.6 1.0 C A:ALA133 3.6 6.6 1.0 OG1 A:THR132 4.2 8.0 1.0 CA A:ILE134 4.4 6.2 1.0 N A:ILE134 4.4 6.3 1.0 N A:ALA133 4.5 6.8 1.0 CA A:ALA133 4.6 6.8 1.0 O A:HOH487 4.7 22.1 1.0 CG2 A:ILE134 4.8 6.6 1.0

Calcium binding site 2 out of 3 in the R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:4.6 occ:1.00 OD1 B:ASP74 2.3 4.7 1.0 O B:GLY81 2.3 5.8 1.0 O B:ASN76 2.4 5.6 1.0 OD1 B:ASN80 2.4 5.1 1.0 O B:HOH312 2.4 3.6 1.0 OD2 B:ASP86 2.5 4.6 1.0 OD1 B:ASP86 2.5 4.7 1.0 CG B:ASP86 2.9 4.6 1.0 CG B:ASP74 3.4 4.8 1.0 CG B:ASN80 3.4 5.5 1.0 C B:GLY81 3.6 5.7 1.0 C B:ASN76 3.6 5.6 1.0 ND2 B:ASN80 3.9 5.6 1.0 CA B:ASP74 4.1 4.8 1.0 N B:GLY81 4.1 5.4 1.0 N B:ASN76 4.2 5.4 1.0 OD2 B:ASP74 4.2 4.8 1.0 O B:GLU77 4.2 5.6 1.0 CA B:ASN76 4.3 5.5 1.0 CB B:ASP74 4.3 4.9 1.0 CB B:ASN76 4.4 5.5 1.0 CB B:ASP86 4.4 4.6 1.0 C B:GLU77 4.4 6.0 1.0 C B:ASP74 4.4 5.0 1.0 OD1 B:ASN76 4.4 5.7 1.0 CA B:GLY81 4.4 5.5 1.0 C B:ASN80 4.4 5.6 1.0 N B:THR83 4.5 5.3 1.0 N B:ILE82 4.5 5.7 1.0 CA B:ILE82 4.6 5.5 1.0 N B:GLU77 4.6 6.0 1.0 N B:VAL75 4.6 4.9 1.0 OG1 B:THR83 4.6 5.6 1.0 CB B:ASN80 4.7 5.8 1.0 N B:ASN78 4.8 6.1 1.0 CB B:GLU77 4.8 6.4 1.0 CA B:GLU77 4.8 6.1 1.0 N B:ASN80 4.8 5.7 1.0 CG B:ASN76 4.9 5.7 1.0 CA B:ASN80 4.9 5.8 1.0 O B:ASN80 4.9 6.0 1.0 C B:ILE82 4.9 5.4 1.0 CG2 B:THR83 4.9 5.8 1.0 O B:ASP74 4.9 5.4 1.0

Calcium binding site 3 out of 3 in the R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of R. Flavefaciens' Third Scab Cohesin in Complex with A Group 1 Dockerin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:5.9 occ:1.00 O B:ILE36 2.3 8.4 1.0 OD1 B:ASP30 2.3 5.8 1.0 OD1 B:ASP34 2.3 7.8 1.0 OD1 B:ASN32 2.4 6.7 1.0 O B:HOH317 2.4 6.6 1.0 OD1 B:ASP41 2.5 4.8 1.0 OD2 B:ASP41 2.5 4.6 1.0 CG B:ASP41 2.8 4.7 1.0 CG B:ASP34 3.2 8.8 1.0 CG B:ASN32 3.3 6.5 1.0 CG B:ASP30 3.4 6.1 1.0 C B:ILE36 3.5 8.2 1.0 ND2 B:ASN32 3.7 6.7 1.0 OD2 B:ASP34 3.7 8.8 1.0 CA B:ASP30 4.1 5.4 1.0 N B:ASP34 4.1 8.6 1.0 N B:ILE36 4.2 9.1 1.0 CB B:ASP30 4.2 5.8 1.0 CB B:ASP41 4.3 4.5 1.0 OD2 B:ASP30 4.3 6.7 1.0 CB B:ASP34 4.3 8.9 1.0 CA B:ILE36 4.3 8.8 0.3 N B:ASN32 4.3 5.9 1.0 N B:VAL37 4.4 7.6 1.0 CA B:VAL37 4.4 6.8 1.0 CA B:ILE36 4.4 9.6 0.7 C B:ASP30 4.5 5.3 1.0 CB B:ASN32 4.5 6.4 1.0 N B:CYS33 4.5 7.7 1.0 CG1 B:ILE36 4.5 11.5 0.7 CB B:ILE36 4.6 8.8 0.3 OD1 B:ASP38 4.6 6.5 1.0 CA B:ASP34 4.6 9.3 1.0 N B:ASP38 4.6 6.0 1.0 CA B:ASN32 4.7 6.5 1.0 N B:GLY35 4.7 9.2 1.0 N B:ALA31 4.7 5.1 1.0 C B:ASN32 4.7 7.0 1.0 C B:ASP34 4.9 9.5 1.0 CA B:ASP41 5.0 4.5 1.0 N B:ASP41 5.0 4.6 1.0

P.Bule, V.D.Alves, V.Israeli-Ruimy, A.L.Carvalho, L.M.Ferreira, S.P.Smith, H.J.Gilbert, S.Najmudin, E.A.Bayer, C.M.Fontes. Assembly of Ruminococcus Flavefaciens Cellulosome Revealed By Structures of Two Cohesin-Dockerin Complexes. Sci Rep V. 7 759 2017.
ISSN: ESSN 2045-2322
PubMed: 28389644
DOI: 10.1038/S41598-017-00919-W