Manganese in PDB 3olw: Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-BEF3-Mn Complex

The structure of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-BEF3-Mn Complex, PDB code: 3olw 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)	44.93 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.033, 53.731, 161.804, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.2

The structure of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-BEF3-Mn Complex also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Manganese atom in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-BEF3-Mn Complex (pdb code 3olw). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-BEF3-Mn Complex, PDB code: 3olw:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-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: CHEYA88T-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn131 b:39.4 occ:1.00 OD2 A:ASP57 2.1 27.4 1.0 F2 A:BEF130 2.2 31.1 1.0 O A:HOH146 2.2 38.5 1.0 O A:ASN59 2.3 36.3 1.0 OD1 A:ASP13 2.3 40.5 1.0 O A:HOH157 2.3 39.7 1.0 CG A:ASP57 3.1 33.0 1.0 CG A:ASP13 3.2 37.3 1.0 BE A:BEF130 3.4 39.8 1.0 OD2 A:ASP13 3.4 40.5 1.0 C A:ASN59 3.4 40.1 1.0 OD1 A:ASP57 3.4 30.1 1.0 O A:HOH216 4.0 48.5 1.0 OD1 A:ASP12 4.1 33.5 1.0 CB A:ASN59 4.1 33.0 1.0 CA A:ASN59 4.1 33.9 1.0 F1 A:BEF130 4.2 36.2 1.0 O A:HOH245 4.2 53.8 1.0 N A:ASN59 4.2 32.3 1.0 F3 A:BEF130 4.3 36.6 1.0 O A:HOH209 4.3 47.7 1.0 O3 A:GOL135 4.4 58.5 0.8 CG A:MET60 4.4 30.7 1.0 CD2 A:PHE14 4.4 47.6 1.0 CB A:ASP57 4.5 26.5 1.0 N A:MET60 4.5 37.8 1.0 CB A:ASP13 4.6 35.9 1.0 N A:ASP13 4.6 35.5 1.0 C3 A:GOL135 4.6 57.8 0.8 CG A:ASP12 4.6 38.2 1.0 OD2 A:ASP12 4.7 35.6 1.0 NZ A:LYS109 4.7 33.1 1.0 CA A:MET60 4.8 38.1 1.0 CE2 A:PHE14 4.8 51.6 1.0

Manganese binding site 2 out of 4 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-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: CHEYA88T-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn136 b:98.1 occ:1.00 OG A:SER15 2.9 68.3 1.0 N A:SER15 3.6 46.1 1.0 CB A:SER15 3.9 65.4 1.0 O A:HOH178 4.0 60.5 1.0 O A:HOH214 4.2 65.0 1.0 CD1 A:PHE14 4.2 55.1 1.0 CA A:PHE14 4.3 44.9 1.0 CA A:SER15 4.4 50.2 1.0 O A:ASP13 4.5 52.2 1.0 C A:PHE14 4.5 43.9 1.0 CE1 A:PHE14 4.9 61.8 1.0 CB A:PHE14 5.0 43.8 1.0

Manganese binding site 3 out of 4 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-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: CHEYA88T-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn131 b:36.9 occ:1.00 OD2 B:ASP57 2.1 33.6 1.0 O B:HOH154 2.2 41.3 1.0 F2 B:BEF130 2.3 35.4 1.0 OD1 B:ASP13 2.3 40.1 1.0 O B:ASN59 2.3 38.8 1.0 O B:HOH147 2.3 36.9 1.0 CG B:ASP57 3.2 34.9 1.0 CG B:ASP13 3.3 44.8 1.0 BE B:BEF130 3.4 40.0 1.0 C B:ASN59 3.5 40.9 1.0 OD1 B:ASP57 3.5 33.3 1.0 OD2 B:ASP13 3.6 43.5 1.0 OD1 B:ASP12 4.0 31.0 1.0 CB B:ASN59 4.1 38.1 0.3 CA B:ASN59 4.2 36.5 0.3 CA B:ASN59 4.2 36.5 0.7 CB B:ASN59 4.2 38.0 0.7 F3 B:BEF130 4.3 35.0 1.0 F1 B:BEF130 4.3 33.1 1.0 CD2 B:PHE14 4.4 45.0 1.0 N B:ASN59 4.4 29.8 1.0 CG B:MET60 4.4 30.7 1.0 O B:HOH230 4.5 53.7 1.0 CB B:ASP57 4.5 30.0 1.0 N B:ASP13 4.5 39.1 1.0 N B:MET60 4.5 39.5 1.0 O3 B:GOL135 4.5 68.0 0.8 CB B:ASP13 4.6 37.0 1.0 CG B:ASP12 4.6 36.1 1.0 CE2 B:PHE14 4.7 44.7 1.0 OD2 B:ASP12 4.7 37.8 1.0 CG B:ASN59 4.7 40.5 0.3 CA B:MET60 4.8 37.9 1.0 ND2 B:ASN59 4.8 43.0 0.3 C3 B:GOL135 4.9 47.9 0.8 NZ B:LYS109 5.0 41.9 1.0

Manganese binding site 4 out of 4 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88T-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: CHEYA88T-BEF3-Mn Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn137 b:97.1 occ:1.00 OG B:SER15 3.4 67.5 1.0 N B:SER15 3.7 46.5 1.0 O B:HOH163 3.9 58.8 1.0 CB B:SER15 4.0 62.5 1.0 CA B:PHE14 4.4 48.5 1.0 O B:HOH145 4.4 56.6 1.0 O B:ASP13 4.5 46.2 1.0 CD1 B:PHE14 4.5 53.5 1.0 CA B:SER15 4.5 47.5 1.0 C B:PHE14 4.6 45.9 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