Magnesium in PDB 3k4z: Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha

The structure of Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha, PDB code: 3k4z was solved by P.M.Alahuhta, Q.Xu, M.E.Himmel, V.V.Lunin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.04 / 2.11
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	60.578, 94.315, 113.487, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 22.4

The structure of Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha (pdb code 3k4z). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha, PDB code: 3k4z:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg290 b:10.7 occ:1.00 O A:THR21 2.0 5.3 1.0 O A:HOH317 2.1 2.0 1.0 OD1 A:ASN53 2.1 10.9 1.0 OD1 A:ASP166 2.1 7.7 1.0 O A:LYS54 2.1 9.8 1.0 OD1 A:ASP23 2.2 8.4 1.0 CG A:ASP166 3.1 11.3 1.0 CG A:ASN53 3.2 13.1 1.0 CG A:ASP23 3.2 10.4 1.0 C A:THR21 3.2 6.0 1.0 C A:LYS54 3.3 9.8 1.0 OD2 A:ASP166 3.4 15.3 1.0 OD2 A:ASP23 3.5 6.4 1.0 N A:LYS54 3.6 9.1 1.0 ND2 A:ASN53 3.7 17.3 1.0 CA A:THR21 3.9 6.3 1.0 CA A:LYS54 4.0 10.2 1.0 CB A:THR21 4.2 6.1 1.0 N A:ASP23 4.3 8.7 1.0 N A:PHE22 4.3 7.3 1.0 OD1 A:ASP167 4.3 9.6 1.0 C A:ASN53 4.3 9.0 1.0 CB A:ASN53 4.4 10.6 1.0 CB A:ASP166 4.4 11.4 1.0 N A:ALA55 4.4 9.5 1.0 CA A:ASN53 4.4 9.9 1.0 CB A:ASP23 4.5 9.1 1.0 C A:PHE22 4.5 8.6 1.0 CB A:PHE22 4.6 7.9 1.0 CA A:ASP23 4.6 9.2 1.0 O A:HOH446 4.6 15.7 1.0 CA A:PHE22 4.6 7.7 1.0 CA A:ALA55 4.7 9.1 1.0 CB A:LYS54 4.8 10.4 1.0 CD2 A:PHE22 4.9 8.5 1.0 N A:ASP167 4.9 11.6 1.0 OG1 A:THR21 4.9 6.0 1.0 CA A:ASP166 4.9 10.8 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the Cellulosomal CBM4 From Clostridium Thermocellum Cellulase Cbha within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg291 b:16.0 occ:1.00 O A:HOH377 2.0 7.5 1.0 O A:HOH315 2.0 11.3 1.0 O A:HOH401 2.0 15.4 1.0 OE1 A:GLU19 2.1 6.7 1.0 O A:HOH406 2.1 7.3 1.0 O A:HOH400 2.2 9.8 1.0 CD A:GLU19 3.1 8.3 1.0 OE2 A:GLU19 3.5 13.1 1.0 OE1 A:GLU24 3.6 18.4 1.0 O A:HOH407 3.9 11.5 1.0 O A:LEU2 4.0 22.1 1.0 O A:HOH320 4.1 5.7 1.0 O A:HOH408 4.2 10.7 1.0 O A:HOH463 4.3 24.4 1.0 O A:TYR18 4.3 8.8 1.0 O A:HOH351 4.3 4.8 1.0 O A:HOH518 4.4 13.8 1.0 CG A:GLU19 4.4 8.2 1.0 CD A:GLU24 4.7 19.3 1.0 CB A:GLU19 4.8 8.3 1.0 CA A:GLU19 4.8 8.8 1.0 C A:LEU2 4.9 23.3 1.0 CB A:ASP4 5.0 16.0 1.0

M.Alahuhta, Q.Xu, Y.J.Bomble, R.Brunecky, W.S.Adney, S.Y.Ding, M.E.Himmel, V.V.Lunin. The Unique Binding Mode of Cellulosomal CBM4 From Clostridium Thermocellum Cellobiohydrolase A. J.Mol.Biol. V. 402 374 2010.
ISSN: ISSN 0022-2836
PubMed: 20654622
DOI: 10.1016/J.JMB.2010.07.028