Manganese in PDB 3olx: Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex

The structure of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex, PDB code: 3olx was solved by R.M.Immormino, R.B.Bourret, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.88 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.687, 53.759, 160.013, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23

The structure of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex also contains other interesting chemical elements:

Fluorine	(F)	9 atoms
Magnesium	(Mg)	1 atom

The binding sites of Manganese atom in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex (pdb code 3olx). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 5 binding sites of Manganese where determined in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex, PDB code: 3olx:
Jump to Manganese binding site number: 1; 2; 3; 4; 5;

Manganese binding site 1 out of 5 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn131 b:30.1 occ:1.00 OD2 A:ASP57 2.1 17.9 1.0 F2 A:BEF130 2.1 30.0 1.0 OD1 A:ASP13 2.1 29.8 1.0 O A:HOH135 2.2 24.0 1.0 O A:ASN59 2.2 21.0 1.0 O A:HOH136 2.3 25.5 1.0 CG A:ASP57 3.1 25.8 1.0 CG A:ASP13 3.1 29.4 1.0 BE A:BEF130 3.3 32.2 1.0 C A:ASN59 3.4 37.5 1.0 OD1 A:ASP57 3.4 27.2 1.0 OD2 A:ASP13 3.5 38.5 1.0 OD1 A:ASP12 4.0 28.1 1.0 CB A:ASN59 4.1 25.6 1.0 CA A:ASN59 4.1 29.8 1.0 F1 A:BEF130 4.1 29.9 1.0 F3 A:BEF130 4.2 27.8 1.0 CG A:MET60 4.2 25.6 1.0 N A:ASN59 4.2 28.3 1.0 O3 A:GOL501 4.3 52.4 0.9 CD2 A:PHE14 4.4 35.0 1.0 N A:ASP13 4.4 24.4 1.0 CB A:ASP57 4.4 24.1 1.0 N A:MET60 4.4 24.7 1.0 CB A:ASP13 4.5 30.7 1.0 CG A:ASP12 4.6 29.1 1.0 O A:HOH201 4.6 41.0 1.0 CE2 A:PHE14 4.7 46.0 1.0 NZ A:LYS109 4.7 31.8 1.0 CA A:MET60 4.7 30.1 1.0 OD2 A:ASP12 4.7 32.0 1.0 CA A:ASP13 4.9 27.9 1.0 C1 A:GOL501 4.9 38.0 0.9

Manganese binding site 2 out of 5 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn133 b:82.3 occ:1.00 O A:HOH165 2.4 52.8 1.0 OG A:SER15 2.6 50.0 0.6 O A:HOH269 3.2 62.0 1.0 N A:SER15 3.5 41.9 1.0 O A:HOH256 3.5 49.3 1.0 CB A:SER15 3.6 49.0 0.6 CB A:SER15 3.7 49.0 0.5 O A:HOH218 3.8 56.8 1.0 CA A:SER15 4.1 42.0 0.6 CA A:SER15 4.2 42.0 0.5 CA A:PHE14 4.4 37.5 1.0 C A:PHE14 4.4 38.4 1.0 O A:ASP13 4.5 46.8 1.0 O A:HOH238 4.7 46.5 1.0 CD1 A:PHE14 4.7 51.0 1.0 OG A:SER15 4.9 49.8 0.5

Manganese binding site 3 out of 5 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn131 b:37.8 occ:1.00 OD2 B:ASP57 2.0 28.7 1.0 O B:HOH145 2.1 34.6 1.0 F2 B:BEF130 2.2 31.9 1.0 O B:ASN59 2.3 27.8 1.0 OD1 B:ASP13 2.3 33.6 1.0 O B:HOH137 2.4 28.3 1.0 CG B:ASP57 3.0 30.7 1.0 CG B:ASP13 3.3 38.5 1.0 BE B:BEF130 3.3 35.7 1.0 OD1 B:ASP57 3.4 28.1 1.0 C B:ASN59 3.4 36.2 1.0 OD2 B:ASP13 3.6 39.5 1.0 OD1 B:ASP12 3.9 32.6 1.0 F1 B:BEF130 4.1 37.3 1.0 CB B:ASN59 4.1 36.6 0.4 CA B:ASN59 4.1 33.8 0.4 CA B:ASN59 4.2 33.7 0.6 CB B:ASN59 4.2 36.6 0.6 CG B:MET60 4.2 28.3 1.0 F3 B:BEF130 4.3 35.0 1.0 O B:HOH236 4.3 47.0 1.0 CD2 B:PHE14 4.3 45.2 1.0 N B:ASN59 4.3 36.9 1.0 CB B:ASP57 4.4 29.8 1.0 N B:ASP13 4.4 25.3 1.0 O B:HOH243 4.5 48.3 1.0 N B:MET60 4.5 29.6 1.0 CG B:ASP12 4.5 30.0 1.0 CE2 B:PHE14 4.6 45.5 1.0 CB B:ASP13 4.6 33.8 1.0 NZ B:LYS109 4.7 40.4 1.0 O B:HOH221 4.7 57.4 1.0 OD2 B:ASP12 4.7 31.9 1.0 CA B:MET60 4.7 33.3 1.0 O B:HOH196 4.7 55.1 1.0 CG B:ASN59 4.8 38.4 0.4

Manganese binding site 4 out of 5 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn132 b:92.7 occ:1.00 O B:HOH174 3.3 53.1 1.0 O B:HOH281 3.6 63.8 1.0 N B:SER15 3.7 39.3 1.0 O B:HOH167 4.1 53.2 1.0 O B:ASP13 4.1 42.1 1.0 CA B:PHE14 4.2 41.3 1.0 CB B:SER15 4.2 53.8 1.0 O B:HOH195 4.2 55.4 1.0 CD1 B:PHE14 4.4 57.0 1.0 C B:PHE14 4.5 35.8 1.0 CA B:SER15 4.6 41.8 1.0 CB B:PHE14 4.9 41.6 1.0 C B:ASP13 4.9 41.0 1.0 CG B:PHE14 5.0 49.8 1.0

Manganese binding site 5 out of 5 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88S-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn133 b:75.9 occ:1.00 N B:LYS92 3.5 39.5 1.0 NZ A:LYS92 3.6 53.2 1.0 O A:HOH253 3.7 48.8 1.0 O B:HOH239 3.9 48.1 1.0 CA B:LYS91 4.0 45.5 1.0 CB B:LYS92 4.0 39.1 1.0 CG B:LYS91 4.1 56.0 1.0 C B:LYS91 4.3 43.5 1.0 CA B:LYS92 4.4 42.2 1.0 CB B:LYS91 4.5 44.6 1.0 O B:ALA90 4.8 44.3 1.0 O B:HOH165 4.9 41.2 1.0 CE A:LYS92 5.0 47.0 1.0

R.M.Immormino, R.E.Silversmith, R.B.Bourret. A Variable Active Site Residue Influences the Kinetics of Response Regulator Phosphorylation and Dephosphorylation. Biochemistry V. 55 5595 2016.
ISSN: ISSN 0006-2960
PubMed: 27589219
DOI: 10.1021/ACS.BIOCHEM.6B00645