Magnesium in PDB 2x2y: Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant

All present enzymatic activity of Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant:
3.2.1.78;

The structure of Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant, PDB code: 2x2y was solved by O.Hekmat, L.Lo Leggio, A.Rosengren, J.Kamarauskaite, K.Kolenova, H.Staalbrand, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.43 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.093, 99.555, 132.970, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 19.9

The binding sites of Magnesium atom in the Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant (pdb code 2x2y). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant, PDB code: 2x2y:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1466 b:17.7 occ:1.00 O A:HOH2261 2.1 24.7 1.0 O A:ALA347 2.3 17.2 1.0 O A:THR352 2.3 17.4 1.0 O A:ASP349 2.4 19.6 1.0 OG1 A:THR352 2.5 17.3 1.0 C A:THR352 3.3 17.5 1.0 C A:ALA347 3.3 17.5 1.0 C A:ASP349 3.5 19.6 1.0 CB A:THR352 3.6 17.5 1.0 CA A:THR352 3.8 17.7 1.0 C A:ALA348 3.9 18.7 1.0 N A:ASP349 3.9 19.0 1.0 N A:THR352 3.9 18.3 1.0 CD1 A:PHE354 4.0 15.4 1.0 CE1 A:PHE354 4.1 14.7 1.0 N A:ALA348 4.1 17.8 1.0 CA A:ALA348 4.2 18.5 1.0 O A:ALA348 4.2 19.1 1.0 CA A:ASP349 4.2 19.3 1.0 CA A:ALA347 4.3 17.1 1.0 O A:TYR346 4.4 16.8 1.0 N A:PRO350 4.4 20.0 1.0 N A:LEU353 4.5 17.1 1.0 CA A:PRO350 4.5 20.0 1.0 O A:HOH2256 4.5 26.0 1.0 OE2 A:GLU357 4.5 28.5 1.0 C A:PRO350 4.6 19.8 1.0 OE1 A:GLU357 4.6 30.4 1.0 CG2 A:THR352 4.9 16.5 1.0 O A:PRO350 4.9 19.7 1.0 CA A:LEU353 4.9 17.0 1.0 N A:PHE351 4.9 19.5 1.0 CB A:ASP349 4.9 19.3 1.0

Magnesium binding site 2 out of 4 in the Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1469 b:19.0 occ:1.00 O A:HOH2008 2.1 22.8 1.0 O A:HOH2168 2.1 13.1 1.0 O A:HOH2005 2.1 18.7 1.0 O A:HOH2004 2.2 11.3 1.0 O A:HOH2169 2.2 12.8 1.0 O A:HOH2163 2.2 15.7 1.0 OD1 A:ASP10 4.0 18.6 1.0 O A:ARG205 4.1 17.0 1.0 OD2 A:ASP12 4.2 19.4 0.5 OD2 A:ASP10 4.2 17.8 1.0 O A:GLY209 4.3 15.7 1.0 O A:ASP12 4.3 19.2 0.5 CB A:ASP12 4.3 20.3 0.5 O A:ASP12 4.4 19.6 0.5 CB A:ASP12 4.4 19.3 0.5 O A:HOH2164 4.4 29.6 1.0 O A:VAL210 4.5 15.1 1.0 CA A:GLY209 4.5 15.8 1.0 CG A:ASP10 4.5 18.5 1.0 C A:GLY209 4.6 15.8 1.0 CB A:SER211 4.8 15.2 1.0 CG A:ASP12 4.8 18.7 0.5 C A:ASP12 5.0 19.2 0.5 CG A:ARG205 5.0 16.0 1.0 C A:ASP12 5.0 19.6 0.5

Magnesium binding site 3 out of 4 in the Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1466 b:17.9 occ:1.00 O B:HOH2247 2.3 28.0 1.0 O B:ASP349 2.3 19.9 1.0 O B:ALA347 2.3 17.2 1.0 O B:THR352 2.4 17.7 1.0 OG1 B:THR352 2.5 17.4 1.0 C B:ALA347 3.3 17.5 1.0 C B:THR352 3.4 17.6 1.0 C B:ASP349 3.4 19.6 1.0 CB B:THR352 3.6 17.6 1.0 C B:ALA348 3.8 18.8 1.0 CA B:THR352 3.8 17.8 1.0 N B:ASP349 3.8 19.1 1.0 N B:THR352 3.9 18.5 1.0 N B:ALA348 4.1 17.9 1.0 CD1 B:PHE354 4.1 15.2 1.0 CA B:ALA348 4.1 18.6 1.0 O B:ALA348 4.1 19.3 1.0 CE1 B:PHE354 4.1 14.8 1.0 CA B:ASP349 4.2 19.4 1.0 CA B:ALA347 4.3 17.0 1.0 N B:PRO350 4.3 20.1 1.0 O B:TYR346 4.3 17.0 1.0 CA B:PRO350 4.4 20.1 1.0 N B:LEU353 4.5 17.2 1.0 O B:HOH2244 4.5 30.6 1.0 C B:PRO350 4.5 19.9 1.0 OE2 B:GLU357 4.6 28.4 1.0 OE1 B:GLU357 4.7 30.6 1.0 N B:PHE351 4.8 19.6 1.0 O B:PRO350 4.9 19.9 1.0 CG2 B:THR352 4.9 16.6 1.0 CB B:ASP349 4.9 19.3 1.0 CA B:LEU353 5.0 16.9 1.0 C B:PHE351 5.0 19.1 1.0

Magnesium binding site 4 out of 4 in the Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Cellulomonas Fimi Endo-Beta-1,4-Mannanase Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1473 b:20.0 occ:1.00 O B:HOH2005 2.0 12.9 1.0 O B:HOH2004 2.1 25.5 1.0 O B:HOH2164 2.1 20.8 1.0 O B:HOH2159 2.1 14.4 1.0 O B:HOH2160 2.2 24.2 1.0 O B:HOH2010 2.2 27.8 1.0 O B:ARG205 4.1 17.1 1.0 O B:HOH2161 4.1 29.1 1.0 OD1 B:ASP12 4.2 21.2 0.5 O B:GLY209 4.2 15.7 1.0 OD1 B:ASP10 4.2 18.6 1.0 OD2 B:ASP10 4.3 17.9 1.0 CB B:ASP12 4.4 20.1 0.5 CA B:GLY209 4.4 15.8 1.0 C B:GLY209 4.4 15.8 1.0 O B:VAL210 4.5 15.3 1.0 CB B:ASP12 4.5 20.4 0.5 O B:ASP12 4.5 20.1 1.0 CG B:ASP10 4.7 18.5 1.0 CB B:SER211 4.8 15.4 1.0 CG B:ASP12 4.8 20.7 0.5

O.Hekmat, L.Lo Leggio, A.Rosengren, J.Kamarauskaite, K.Kolenova, H.Stalbrand. Rational Engineering of Mannosyl Binding in the Distal Glycone Subsites of Cellulomonas Fimi Endo-Beta-1,4-Mannanase: Mannosyl Binding Promoted at Subsite -2 and Demoted at Subsite -3 . Biochemistry V. 49 4884 2010.
ISSN: ISSN 0006-2960
PubMed: 20426480
DOI: 10.1021/BI100097F