Calcium in PDB 4uap: X-Ray Structure of GH31 CBM32-2 Bound to Galnac

The structure of X-Ray Structure of GH31 CBM32-2 Bound to Galnac, PDB code: 4uap was solved by J.M.Grondin, K.Abe, A.B.Boraston, S.P.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.41 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.300, 84.750, 86.170, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 19.2

The binding sites of Calcium atom in the X-Ray Structure of GH31 CBM32-2 Bound to Galnac (pdb code 4uap). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of GH31 CBM32-2 Bound to Galnac, PDB code: 4uap:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of GH31 CBM32-2 Bound to Galnac


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of GH31 CBM32-2 Bound to Galnac within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:7.9 occ:1.00 O A:LYS24 2.3 8.2 1.0 O A:ASN144 2.3 6.5 1.0 OE2 A:GLU145 2.3 10.3 1.0 O A:SER36 2.4 7.9 1.0 OG1 A:THR29 2.5 12.8 1.0 OD1 A:ASP27 2.5 16.7 1.0 O A:THR29 2.5 9.2 1.0 C A:LYS24 3.4 8.2 1.0 C A:THR29 3.5 12.5 1.0 C A:SER36 3.5 7.6 1.0 C A:ASN144 3.5 4.9 1.0 CG A:ASP27 3.5 16.8 1.0 CD A:GLU145 3.5 9.6 1.0 CB A:THR29 3.6 11.7 1.0 N A:THR29 3.8 11.3 1.0 CA A:THR29 3.8 10.4 1.0 OD2 A:ASP27 3.9 16.8 1.0 CB A:GLU145 3.9 7.5 1.0 CA A:SER36 4.1 10.4 1.0 CA A:GLU145 4.1 7.6 1.0 CA A:LYS24 4.2 8.8 1.0 CB A:SER36 4.2 11.4 1.0 N A:GLU145 4.3 5.7 1.0 CG A:GLU145 4.4 8.3 1.0 OE1 A:GLU145 4.4 10.3 1.0 CB A:LYS24 4.5 8.6 1.0 N A:LEU25 4.5 7.3 1.0 CA A:ASN144 4.6 5.5 1.0 N A:ARG37 4.6 7.0 1.0 N A:ASP27 4.6 13.6 1.0 CA A:LEU25 4.7 7.7 1.0 C A:LEU25 4.7 9.3 1.0 N A:THR30 4.7 10.5 1.0 CB A:ASP27 4.8 14.9 1.0 CG2 A:THR29 4.8 17.2 1.0 N A:GLY28 4.8 16.5 1.0 CA A:ARG37 4.9 7.5 1.0 O A:LEU25 4.9 9.0 1.0 N A:ILE26 5.0 7.6 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of GH31 CBM32-2 Bound to Galnac


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of GH31 CBM32-2 Bound to Galnac within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:9.4 occ:1.00 OE2 B:GLU145 2.3 12.2 1.0 O B:ASN144 2.4 10.0 1.0 O B:LYS24 2.4 9.9 1.0 O B:SER36 2.4 10.1 1.0 O B:THR29 2.4 10.3 1.0 OD1 B:ASP27 2.5 18.6 1.0 OG1 B:THR29 2.5 13.5 1.0 C B:THR29 3.4 14.2 1.0 C B:SER36 3.5 12.3 1.0 C B:LYS24 3.5 10.9 1.0 CG B:ASP27 3.5 17.6 1.0 CD B:GLU145 3.5 13.9 1.0 C B:ASN144 3.6 8.3 1.0 CB B:THR29 3.6 15.9 1.0 N B:THR29 3.7 16.6 1.0 CA B:THR29 3.7 13.1 1.0 OD2 B:ASP27 3.9 19.1 1.0 CB B:GLU145 3.9 9.4 1.0 CA B:SER36 4.1 11.8 1.0 CA B:GLU145 4.2 10.2 1.0 CA B:LYS24 4.2 10.6 1.0 CB B:SER36 4.2 13.8 1.0 N B:GLU145 4.3 7.0 1.0 CG B:GLU145 4.3 12.1 1.0 OE1 B:GLU145 4.4 15.7 1.0 CB B:LYS24 4.5 9.4 1.0 N B:LEU25 4.5 8.0 1.0 N B:THR30 4.6 11.1 1.0 N B:ARG37 4.6 10.0 1.0 CA B:ASN144 4.6 8.5 1.0 N B:ASP27 4.6 14.1 1.0 C B:LEU25 4.7 12.8 1.0 CA B:LEU25 4.7 8.1 1.0 N B:GLY28 4.8 15.4 1.0 CB B:ASP27 4.8 14.2 1.0 CG2 B:THR29 4.8 17.6 1.0 O B:LEU25 4.9 9.5 1.0 CA B:ARG37 4.9 8.8 1.0 N B:ILE26 5.0 9.0 1.0 C B:GLY28 5.0 19.3 1.0

J.M.Grondin, D.Duan, A.C.Kirlin, K.T.Abe, S.Chitayat, H.L.Spencer, C.Spencer, A.Campigotto, S.Houliston, C.H.Arrowsmith, J.S.Allingham, A.B.Boraston, S.P.Smith. Diverse Modes of Galacto-Specific Carbohydrate Recognition By A Family 31 Glycoside Hydrolase From Clostridium Perfringens. Plos One V. 12 71606 2017.
ISSN: ESSN 1932-6203
PubMed: 28158290
DOI: 10.1371/JOURNAL.PONE.0171606