Calcium in PDB 6pt9: Crystal Structure of PSS1_NC C84S in Complex with K-Neocarrabiose

The structure of Crystal Structure of PSS1_NC C84S in Complex with K-Neocarrabiose, PDB code: 6pt9 was solved by A.G.Hettle, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.20 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.692, 101.793, 170.544, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.2

The binding sites of Calcium atom in the Crystal Structure of PSS1_NC C84S in Complex with K-Neocarrabiose (pdb code 6pt9). 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 PSS1_NC C84S in Complex with K-Neocarrabiose, PDB code: 6pt9:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of PSS1_NC C84S in Complex with K-Neocarrabiose


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 PSS1_NC C84S in Complex with K-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:12.9 occ:1.00 OD1 A:ASP45 2.3 16.7 1.0 OD1 A:ASP46 2.3 13.6 1.0 OG A:SER84 2.4 13.6 1.0 OE1 A:GLN334 2.4 11.5 1.0 OD2 A:ASP333 2.4 13.0 1.0 O A:HOH834 2.5 12.6 1.0 OD1 A:ASP333 2.6 12.6 1.0 CG A:ASP333 2.9 12.2 1.0 CD A:GLN334 3.3 11.1 1.0 CG A:ASP46 3.3 15.7 1.0 CG A:ASP45 3.5 15.0 1.0 CB A:SER84 3.6 13.2 1.0 CA A:SER84 3.8 12.5 1.0 OD2 A:ASP46 3.9 18.4 1.0 O A:HOH722 3.9 18.9 1.0 N A:ASP46 3.9 13.0 1.0 NE2 A:GLN334 4.0 10.6 1.0 CG A:GLN334 4.1 10.8 1.0 N A:SER84 4.1 12.3 1.0 OD2 A:ASP45 4.2 16.4 1.0 CE A:LYS346 4.3 26.3 1.0 CB A:ASP333 4.3 11.4 1.0 CA A:ASP45 4.4 12.7 1.0 O A:HOH950 4.4 14.0 1.0 C A:ASP45 4.4 13.2 1.0 CA A:ASP46 4.5 14.8 1.0 CB A:ASP46 4.5 15.3 1.0 NH2 A:ARG88 4.5 14.7 1.0 CB A:ASP45 4.5 14.5 1.0 NE A:ARG88 4.7 13.7 1.0 C A:LEU83 4.8 12.4 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of PSS1_NC C84S in Complex with K-Neocarrabiose


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 PSS1_NC C84S in Complex with K-Neocarrabiose within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca603 b:11.8 occ:1.00 OD1 B:ASP45 2.3 12.7 1.0 OD1 B:ASP46 2.3 12.6 1.0 OD2 B:ASP333 2.4 10.5 1.0 OG B:SER84 2.4 14.0 1.0 OE1 B:GLN334 2.4 11.4 1.0 O B:HOH881 2.5 12.2 1.0 OD1 B:ASP333 2.6 11.8 1.0 CG B:ASP333 2.8 10.3 1.0 CD B:GLN334 3.3 10.2 1.0 CG B:ASP46 3.3 14.0 1.0 CG B:ASP45 3.5 14.2 1.0 CB B:SER84 3.6 12.0 1.0 CA B:SER84 3.8 11.7 1.0 OD2 B:ASP46 3.9 14.5 1.0 N B:ASP46 3.9 11.4 1.0 O B:HOH747 3.9 14.6 1.0 NE2 B:GLN334 4.0 10.7 1.0 N B:SER84 4.1 11.5 1.0 CG B:GLN334 4.1 9.7 1.0 OD2 B:ASP45 4.3 16.9 1.0 CB B:ASP333 4.3 10.1 1.0 CA B:ASP45 4.3 11.6 1.0 C B:ASP45 4.4 13.1 1.0 O B:HOH985 4.4 13.3 1.0 CB B:ASP46 4.5 13.6 1.0 CB B:ASP45 4.5 12.6 1.0 CA B:ASP46 4.5 12.1 1.0 NH2 B:ARG88 4.5 13.9 1.0 NE B:ARG88 4.8 13.1 1.0 C B:LEU83 4.8 11.5 1.0 CD B:LYS346 5.0 21.9 1.0

A.G.Hettle, J.K.Hobbs, B.Pluvinage, C.Vickers, K.Abe, O.Salama-Alber, B.Mcguire, J.H.Hehemann, J.P.M.Hui, F.Berrue, A.Banskota, J.Zhang, E.Bottos, J.Van Hamme, A.B.Boraston. The Carrageenan Metabolism Pathway of Marine Pseudoalteromonas Species To Be Published.