Manganese in PDB 3un5: Bacillus Cereus Phosphopentomutase T85E Variant

All present enzymatic activity of Bacillus Cereus Phosphopentomutase T85E Variant:
5.4.2.7;

The structure of Bacillus Cereus Phosphopentomutase T85E Variant, PDB code: 3un5 was solved by T.M.Iverson, W.R.Birmingham, T.D.Panosian, D.P.Nannemann, B.O.Bachmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	106.447, 76.829, 182.841, 90.00, 105.99, 90.00
R / Rfree (%)	16.7 / 19.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Manganese atom in the Bacillus Cereus Phosphopentomutase T85E Variant (pdb code 3un5). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 18 binding sites of Manganese where determined in the Bacillus Cereus Phosphopentomutase T85E Variant, PDB code: 3un5:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Manganese binding site 1 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn395 b:12.3 occ:1.00 OE1 A:GLU85 2.2 11.9 1.0 NE2 A:HIS291 2.2 10.3 1.0 OD1 A:ASP286 2.2 11.3 1.0 NE2 A:HIS339 2.2 9.8 1.0 OD2 A:ASP156 2.4 16.8 1.0 OD1 A:ASP156 2.5 16.2 1.0 OD2 A:ASP286 2.6 10.5 1.0 CG A:ASP286 2.7 10.2 1.0 CG A:ASP156 2.8 15.5 1.0 CE1 A:HIS339 3.2 11.2 1.0 CE1 A:HIS291 3.2 11.3 1.0 CD2 A:HIS291 3.2 10.7 1.0 CD2 A:HIS339 3.3 10.5 1.0 CD A:GLU85 3.3 12.6 1.0 CG A:GLU85 3.9 13.6 1.0 O A:HOH458 4.1 18.0 1.0 CB A:ASP286 4.2 10.3 1.0 ND1 A:HIS291 4.3 11.7 1.0 ND1 A:HIS339 4.3 11.4 1.0 CB A:ASP156 4.3 14.9 1.0 ND2 A:ASN330 4.3 11.3 1.0 CG A:HIS291 4.3 12.2 1.0 CE1 A:HIS328 4.4 8.8 1.0 O A:HOH1432 4.4 37.8 1.0 CG A:HIS339 4.4 11.2 1.0 OE2 A:GLU85 4.4 12.6 1.0 O A:HOH1849 4.5 26.1 1.0 NE2 A:HIS328 4.6 10.0 1.0 O A:HOH1772 4.7 39.0 1.0 MN A:MN396 4.8 10.0 1.0

Manganese binding site 2 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn396 b:10.0 occ:1.00 OE2 A:GLU85 2.0 12.6 1.0 OD1 A:ASP13 2.0 8.7 1.0 OD2 A:ASP327 2.1 10.7 1.0 NE2 A:HIS328 2.2 10.0 1.0 OD2 A:ASP13 2.5 10.0 1.0 CG A:ASP13 2.6 9.0 1.0 CD A:GLU85 2.8 12.6 1.0 CG A:ASP327 2.8 10.1 1.0 OE1 A:GLU85 2.9 11.9 1.0 OD1 A:ASP327 2.9 11.1 1.0 CD2 A:HIS328 3.0 9.9 1.0 CE1 A:HIS328 3.2 8.8 1.0 CB A:ASP13 4.0 9.1 1.0 CG A:HIS328 4.2 9.7 1.0 CG A:GLU85 4.2 13.6 1.0 NZ A:LYS240 4.2 17.7 1.0 N A:SER14 4.2 9.0 1.0 ND1 A:HIS328 4.2 9.1 1.0 CB A:ASP327 4.3 9.5 1.0 NE2 A:HIS89 4.4 12.9 1.0 OD2 A:ASP286 4.4 10.5 1.0 CA A:GLU85 4.4 13.7 1.0 CG A:ASP286 4.4 10.2 1.0 CA A:ASP13 4.5 9.1 1.0 CE1 A:HIS339 4.5 11.2 1.0 CB A:GLU85 4.6 13.2 1.0 C A:ASP13 4.6 9.4 1.0 CD2 A:HIS89 4.7 9.7 1.0 OD1 A:ASP286 4.8 11.3 1.0 CB A:ASP286 4.8 10.3 1.0 MN A:MN395 4.8 12.3 1.0 NE2 A:HIS339 4.8 9.8 1.0 CA A:SER14 4.8 9.4 1.0 CB A:SER14 4.9 10.1 1.0 CE A:LYS240 4.9 16.2 1.0

Manganese binding site 3 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn397 b:14.4 occ:0.50 O A:HOH1736 2.0 20.6 1.0 OD1 A:ASP28 2.1 18.6 1.0 NE2 A:HIS334 2.2 19.6 1.0 O A:HOH1735 2.2 17.8 1.0 O A:HOH1737 2.3 25.1 1.0 O A:GLY27 2.5 21.8 1.0 CD2 A:HIS334 2.9 19.1 1.0 CE1 A:HIS334 3.3 19.0 1.0 C A:GLY27 3.3 21.8 1.0 CG A:ASP28 3.3 17.6 1.0 CA A:ASP28 3.8 19.2 1.0 N A:ASP28 3.9 20.3 1.0 OD2 A:ASP338 3.9 18.2 0.5 O A:PHE26 4.1 23.7 1.0 CG A:HIS334 4.1 18.5 1.0 CB A:ASP28 4.1 18.2 1.0 OD1 A:ASP338 4.3 16.1 0.5 OD2 A:ASP28 4.3 16.4 1.0 ND1 A:HIS334 4.3 19.9 1.0 CG2 A:THR340 4.4 11.8 1.0 CA A:GLY27 4.4 22.7 1.0 NZ A:LYS83 4.5 12.9 1.0 CG A:ASP338 4.5 16.5 0.5 O A:HIS339 4.5 12.5 1.0 O A:PRO335 4.6 19.3 1.0 C A:PHE26 4.9 23.2 1.0 O A:HOH1832 4.9 28.7 1.0

Manganese binding site 4 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn398 b:58.7 occ:1.00 O A:HOH1841 2.4 31.9 1.0 O A:HOH1912 2.6 21.2 1.0 NZ A:LYS354 2.8 33.7 1.0 O A:PRO351 4.0 22.2 1.0 CE A:LYS354 4.1 33.9 1.0 OE2 A:GLU318 4.2 32.8 1.0 CD A:LYS354 4.4 33.1 1.0 OE1 A:GLU318 4.9 32.4 1.0 CB A:PRO351 5.0 20.2 1.0 C A:PRO351 5.0 21.2 1.0 CD A:GLU318 5.0 30.1 1.0

Manganese binding site 5 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn399 b:48.9 occ:1.00 OD1 A:ASP368 2.7 13.9 1.0 N A:GLN364 3.1 15.0 1.0 O A:HOH460 3.2 15.2 1.0 CG A:ASP368 3.7 13.9 1.0 CA A:ARG363 3.7 15.1 1.0 O A:LEU362 3.7 17.0 1.0 CB A:GLN364 3.8 16.4 1.0 C A:ARG363 3.9 15.1 1.0 OD2 A:ASP368 3.9 14.3 1.0 CG A:GLN364 3.9 18.9 1.0 CA A:GLN364 4.0 15.2 1.0 NH2 A:ARG363 4.1 17.2 1.0 NE A:ARG363 4.2 14.0 1.0 CZ A:ARG363 4.2 16.2 1.0 CD A:GLN364 4.4 22.5 1.0 CB A:THR386 4.5 16.4 1.0 OG1 A:THR386 4.6 16.9 1.0 CB A:ARG363 4.6 14.4 1.0 C A:LEU362 4.6 16.9 1.0 N A:ARG363 4.7 15.5 1.0 N A:THR365 4.7 13.0 1.0 NE2 A:GLN364 4.7 22.8 1.0 O A:HOH434 4.8 15.2 1.0 C A:GLN364 4.8 14.3 1.0 OE1 A:GLN364 4.9 25.0 1.0 CD A:ARG363 5.0 14.8 1.0 NH1 A:ARG363 5.0 15.3 1.0

Manganese binding site 6 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn395 b:16.6 occ:1.00 OD1 B:ASP286 2.2 18.9 1.0 NE2 B:HIS291 2.2 15.6 1.0 OE1 B:GLU85 2.2 18.3 1.0 NE2 B:HIS339 2.2 16.9 1.0 OD2 B:ASP156 2.4 19.9 1.0 OD1 B:ASP156 2.5 18.7 1.0 OD2 B:ASP286 2.6 18.7 1.0 CG B:ASP286 2.7 19.3 1.0 CG B:ASP156 2.8 18.9 1.0 CE1 B:HIS339 3.1 18.4 1.0 CD2 B:HIS291 3.2 16.4 1.0 CE1 B:HIS291 3.2 15.7 1.0 CD2 B:HIS339 3.3 17.6 1.0 CD B:GLU85 3.3 18.6 1.0 CG B:GLU85 3.8 18.8 1.0 O B:HOH989 4.0 22.4 1.0 CB B:ASP286 4.2 19.3 1.0 ND1 B:HIS291 4.3 15.6 1.0 CB B:ASP156 4.3 18.1 1.0 ND1 B:HIS339 4.3 18.1 1.0 CG B:HIS291 4.3 17.5 1.0 ND2 B:ASN330 4.3 19.6 1.0 O B:HOH1486 4.3 37.1 1.0 CE1 B:HIS328 4.4 17.2 1.0 OE2 B:GLU85 4.4 18.5 1.0 CG B:HIS339 4.4 17.6 1.0 NE2 B:HIS328 4.5 16.9 1.0 O B:HOH705 4.7 19.4 1.0 O B:HOH1185 4.7 23.6 1.0 MN B:MN396 4.8 16.1 1.0

Manganese binding site 7 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn396 b:16.1 occ:1.00 OD1 B:ASP13 1.9 18.0 1.0 OE2 B:GLU85 2.1 18.5 1.0 OD2 B:ASP327 2.1 16.7 1.0 NE2 B:HIS328 2.2 16.9 1.0 CG B:ASP13 2.5 17.7 1.0 OD2 B:ASP13 2.6 17.6 1.0 CD B:GLU85 2.8 18.6 1.0 OE1 B:GLU85 2.9 18.3 1.0 CG B:ASP327 2.9 17.7 1.0 OD1 B:ASP327 3.0 17.1 1.0 CD2 B:HIS328 3.0 17.1 1.0 CE1 B:HIS328 3.2 17.2 1.0 CB B:ASP13 4.0 17.3 1.0 CG B:HIS328 4.1 17.8 1.0 CG B:GLU85 4.2 18.8 1.0 ND1 B:HIS328 4.2 17.6 1.0 NZ B:LYS240 4.2 22.7 1.0 N B:SER14 4.3 17.8 1.0 NE2 B:HIS89 4.3 18.0 1.0 CB B:ASP327 4.3 17.4 1.0 CA B:GLU85 4.3 18.9 1.0 OD2 B:ASP286 4.4 18.7 1.0 CG B:ASP286 4.4 19.3 1.0 CA B:ASP13 4.5 17.5 1.0 CE1 B:HIS339 4.5 18.4 1.0 CB B:GLU85 4.6 18.8 1.0 C B:ASP13 4.6 17.6 1.0 OD1 B:ASP286 4.7 18.9 1.0 CD2 B:HIS89 4.7 15.6 1.0 CB B:ASP286 4.8 19.3 1.0 NE2 B:HIS339 4.8 16.9 1.0 MN B:MN395 4.8 16.6 1.0 CA B:SER14 4.9 18.6 1.0 CB B:SER14 4.9 18.7 1.0

Manganese binding site 8 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn397 b:34.3 occ:1.00 OD1 B:ASP28 2.2 24.1 1.0 O B:HOH1729 2.2 13.7 1.0 O B:HOH1730 2.2 18.4 1.0 NE2 B:HIS334 2.2 24.0 1.0 O B:HOH1731 2.3 9.8 1.0 O B:GLY27 2.4 25.9 1.0 CD2 B:HIS334 3.1 22.7 1.0 CE1 B:HIS334 3.3 24.0 1.0 C B:GLY27 3.3 26.3 1.0 CG B:ASP28 3.4 24.3 1.0 CA B:ASP28 3.9 25.1 1.0 O B:PHE26 3.9 27.9 1.0 N B:ASP28 3.9 25.9 1.0 O B:HOH422 4.1 14.5 1.0 CB B:ASP28 4.2 24.5 1.0 CG B:HIS334 4.2 22.2 1.0 CA B:GLY27 4.2 27.4 1.0 OD2 B:ASP28 4.3 24.5 1.0 ND1 B:HIS334 4.3 23.3 1.0 NZ B:LYS83 4.3 22.5 1.0 O B:HOH1127 4.4 28.1 1.0 CG2 B:THR340 4.6 20.8 1.0 O B:HIS339 4.7 19.1 1.0 O B:HOH1342 4.8 34.3 1.0 O B:HOH983 4.8 20.0 1.0 C B:PHE26 4.8 28.5 1.0 O B:PRO335 4.9 21.7 1.0

Manganese binding site 9 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 9 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn395 b:15.5 occ:1.00 NE2 C:HIS339 2.2 15.0 1.0 OD1 C:ASP286 2.2 14.9 1.0 NE2 C:HIS291 2.2 16.7 1.0 OE1 C:GLU85 2.2 16.4 1.0 OD2 C:ASP156 2.3 20.3 1.0 OD1 C:ASP156 2.6 23.0 1.0 OD2 C:ASP286 2.6 15.9 1.0 CG C:ASP286 2.8 15.7 1.0 CG C:ASP156 2.8 20.3 1.0 CE1 C:HIS339 3.1 15.9 1.0 CD2 C:HIS291 3.2 17.4 1.0 CD2 C:HIS339 3.2 15.5 1.0 CE1 C:HIS291 3.2 17.5 1.0 CD C:GLU85 3.4 16.4 1.0 CG C:GLU85 3.9 16.4 1.0 O C:HOH591 4.0 19.8 1.0 ND1 C:HIS339 4.2 14.9 1.0 CB C:ASP286 4.2 14.8 1.0 CG C:HIS339 4.3 15.6 1.0 CB C:ASP156 4.3 18.6 1.0 ND2 C:ASN330 4.3 16.9 1.0 CG C:HIS291 4.3 18.0 1.0 ND1 C:HIS291 4.3 17.4 1.0 CE1 C:HIS328 4.4 14.8 1.0 OE2 C:GLU85 4.4 15.8 1.0 O C:HOH1067 4.5 25.4 1.0 NE2 C:HIS328 4.6 13.3 1.0 O C:HOH422 4.7 24.3 1.0 MN C:MN396 4.8 13.5 1.0 OD1 C:ASP13 5.0 12.4 1.0

Manganese binding site 10 out of 18 in the Bacillus Cereus Phosphopentomutase T85E Variant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 10 of Bacillus Cereus Phosphopentomutase T85E Variant within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn396 b:13.5 occ:1.00 OE2 C:GLU85 2.0 15.8 1.0 OD1 C:ASP13 2.1 12.4 1.0 OD2 C:ASP327 2.1 15.2 1.0 NE2 C:HIS328 2.1 13.3 1.0 OD2 C:ASP13 2.5 13.8 1.0 CG C:ASP13 2.6 12.6 1.0 CD C:GLU85 2.7 16.4 1.0 OE1 C:GLU85 2.8 16.4 1.0 CG C:ASP327 2.9 13.5 1.0 OD1 C:ASP327 3.0 13.9 1.0 CD2 C:HIS328 3.0 14.6 1.0 CE1 C:HIS328 3.1 14.8 1.0 CB C:ASP13 4.0 12.4 1.0 NZ C:LYS240 4.1 17.6 1.0 CG C:GLU85 4.1 16.4 1.0 CG C:HIS328 4.2 14.4 1.0 ND1 C:HIS328 4.2 14.8 1.0 N C:SER14 4.2 13.8 1.0 CB C:ASP327 4.3 12.7 1.0 CA C:GLU85 4.4 16.1 1.0 OD2 C:ASP286 4.4 15.9 1.0 NE2 C:HIS89 4.4 14.9 1.0 CG C:ASP286 4.5 15.7 1.0 CA C:ASP13 4.5 12.9 1.0 CE1 C:HIS339 4.5 15.9 1.0 C C:ASP13 4.6 13.4 1.0 CB C:GLU85 4.6 15.7 1.0 CD2 C:HIS89 4.7 12.3 1.0 OD1 C:ASP286 4.8 14.9 1.0 NE2 C:HIS339 4.8 15.0 1.0 MN C:MN395 4.8 15.5 1.0 CB C:ASP286 4.8 14.8 1.0 CA C:SER14 4.9 14.2 1.0 CB C:SER14 4.9 14.6 1.0 CE C:LYS240 5.0 15.9 1.0

T.M.Iverson, T.D.Panosian, W.R.Birmingham, D.P.Nannemann, B.O.Bachmann. Molecular Differences Between A Mutase and A Phosphatase: Investigations of the Activation Step in Bacillus Cereus Phosphopentomutase. Biochemistry V. 51 1964 2012.
ISSN: ISSN 0006-2960
PubMed: 22329805
DOI: 10.1021/BI201761H