Calcium in PDB 4iu3: Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience

The structure of Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience, PDB code: 4iu3 was solved by O.Salama-Alber, E.Bayer, F.Frolow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.64 / 1.97
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.533, 78.533, 202.817, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20.6

The binding sites of Calcium atom in the Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience (pdb code 4iu3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience, PDB code: 4iu3:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:16.3 occ:1.00 OD1 A:ASP147 2.2 18.0 1.0 O A:LYS182 2.3 14.4 1.0 O A:TYR200 2.3 17.0 1.0 O A:VAL148 2.3 16.3 1.0 O A:HOH411 2.3 14.3 1.0 OD1 A:ASP202 2.4 15.1 1.0 C A:LYS182 3.2 14.8 1.0 C A:VAL148 3.4 15.6 1.0 CG A:ASP147 3.4 21.9 1.0 CG A:ASP202 3.5 16.9 1.0 C A:TYR200 3.5 18.1 1.0 N A:VAL148 3.7 13.7 1.0 OD2 A:ASP202 4.0 17.6 1.0 N A:SER183 4.0 15.4 1.0 OD2 A:ASP147 4.0 19.6 1.0 CA A:SER183 4.1 19.3 1.0 CA A:ALA201 4.1 16.8 1.0 CA A:VAL148 4.2 15.1 1.0 CA A:LYS182 4.2 18.3 1.0 N A:ALA201 4.2 17.7 1.0 O A:HOH414 4.3 18.9 1.0 C A:ALA201 4.3 17.2 1.0 N A:LYS182 4.4 17.8 1.0 CB A:LYS182 4.4 19.8 1.0 N A:ALA149 4.4 16.8 1.0 CA A:ALA149 4.5 17.0 1.0 C A:ASP147 4.6 15.3 1.0 CB A:ASP147 4.6 17.5 1.0 O A:ALA201 4.6 18.0 1.0 CA A:ASP147 4.6 15.3 1.0 CB A:SER183 4.6 15.3 1.0 CA A:TYR200 4.6 16.6 1.0 CB A:VAL148 4.6 12.9 1.0 O A:HOH425 4.6 15.9 1.0 N A:ASP202 4.7 15.6 1.0 CB A:ASP202 4.7 13.5 1.0 CD1 A:ILE181 4.9 17.4 1.0 CB A:TYR200 5.0 21.9 1.0 CB A:ALA149 5.0 13.3 1.0

Calcium binding site 2 out of 3 in the Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:19.1 occ:1.00 OD1 B:ASP126 2.2 18.2 1.0 O B:ILE130 2.2 23.0 0.6 O B:ILE130 2.2 23.0 0.4 OD1 B:ASP124 2.3 16.8 1.0 O B:HOH401 2.3 13.1 1.0 OD1 B:ASN128 2.4 16.4 1.0 OD2 B:ASP135 2.4 22.7 1.0 OD1 B:ASP135 2.6 18.9 1.0 CG B:ASP135 2.8 18.2 1.0 CG B:ASP126 3.2 19.6 1.0 CG B:ASN128 3.3 18.7 1.0 C B:ILE130 3.4 22.6 0.4 C B:ILE130 3.4 22.8 0.6 CG B:ASP124 3.5 18.6 1.0 OD2 B:ASP126 3.6 16.6 1.0 ND2 B:ASN128 3.8 16.5 1.0 N B:ILE130 4.1 20.9 0.4 N B:ILE130 4.1 20.6 0.6 CA B:ASP124 4.1 16.4 1.0 CA B:ILE130 4.2 24.1 0.4 N B:ASP126 4.2 12.5 1.0 N B:ASN128 4.2 17.1 1.0 CA B:ILE130 4.2 23.3 0.6 CB B:ASP124 4.3 17.1 1.0 C B:ASP124 4.3 18.8 1.0 CB B:ASP135 4.3 11.7 1.0 CB B:ILE130 4.3 26.6 0.4 OD2 B:ASP124 4.3 20.1 1.0 N B:VAL131 4.4 16.2 1.0 CB B:ILE130 4.4 27.4 0.6 CB B:ASP126 4.4 13.4 1.0 N B:LEU127 4.4 14.5 1.0 CB B:ASN128 4.4 19.8 1.0 CA B:VAL131 4.5 11.1 1.0 OD1 B:ASP132 4.5 13.3 1.0 CA B:ASP126 4.6 14.7 1.0 C B:ASP126 4.6 11.8 1.0 N B:THR125 4.6 15.7 1.0 CA B:ASN128 4.7 17.0 1.0 N B:ASP132 4.7 15.5 1.0 O B:ASP124 4.7 17.1 1.0 C B:ASN128 4.9 21.5 1.0 CG2 B:ILE130 4.9 30.4 0.6 N B:ASN129 4.9 13.9 1.0 CG2 B:ILE130 5.0 29.4 0.4

Calcium binding site 3 out of 3 in the Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Cohesin-Dockerin -X Domain Complex From Ruminococcus Flavefacience within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:19.4 occ:1.00 OD1 B:ASP181 2.3 21.2 1.0 O B:LYS183 2.3 20.5 1.0 O B:LEU200 2.3 23.8 1.0 OD2 B:ASP205 2.4 19.6 1.0 O B:HOH412 2.4 17.3 1.0 O B:HOH434 2.4 27.2 1.0 OD1 B:ASP205 2.5 20.6 1.0 CG B:ASP205 2.8 22.0 1.0 C B:LYS183 3.5 23.1 1.0 CG B:ASP181 3.5 25.8 1.0 C B:LEU200 3.6 23.3 1.0 OD2 B:ASP181 4.2 25.0 1.0 CB B:LYS183 4.2 25.4 1.0 CA B:LYS183 4.3 20.7 1.0 O B:HOH405 4.3 22.3 1.0 CB B:ASP205 4.3 16.1 1.0 N B:LYS183 4.3 21.4 1.0 OD1 B:ASP202 4.3 18.6 1.0 CA B:ILE201 4.4 18.4 1.0 N B:ILE201 4.4 22.6 1.0 CA B:ASP181 4.5 19.7 1.0 CB B:LEU200 4.5 21.0 1.0 N B:VAL184 4.5 29.7 1.0 CA B:LEU200 4.5 22.7 1.0 CB B:ASP181 4.6 28.0 1.0 N B:ASP202 4.6 20.0 1.0 CG B:LEU200 4.6 24.2 1.0 CA B:VAL184 4.6 29.4 1.0 C B:ASP181 4.8 22.3 1.0 CG B:ASP202 4.8 15.6 1.0 CG B:LYS183 4.8 38.4 1.0 N B:LEU200 4.9 21.4 1.0 NH2 B:ARG204 5.0 18.6 1.0

O.Salama-Alber, M.K.Jobby, S.Chitayat, S.P.Smith, B.A.White, L.J.Shimon, R.Lamed, F.Frolow, E.A.Bayer. Atypical Cohesin-Dockerin Complex Responsible For Cell Surface Attachment of Cellulosomal Components: Binding Fidelity, Promiscuity, and Structural Buttresses. J.Biol.Chem. V. 288 16827 2013.
ISSN: ISSN 0021-9258
PubMed: 23580648
DOI: 10.1074/JBC.M113.466672