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Magnesium in PDB 3fws: Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions

Protein crystallography data

The structure of Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions, PDB code: 3fws was solved by D.Chaix, S.Arold, F.Hoh, N.Declerck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.17 / 2.03
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 54.025, 103.969, 98.387, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 26.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions (pdb code 3fws). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions, PDB code: 3fws:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3fws

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Magnesium binding site 1 out of 3 in the Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions


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 Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg223

b:40.1
occ:1.00
O A:HOH254 2.4 21.6 1.0
OG1 A:THR110 2.7 34.9 1.0
O2A A:ANP221 2.9 22.0 1.0
O3A A:ANP221 3.0 20.5 1.0
O A:GLY109 3.3 32.1 1.0
OD1 A:ASP176 3.5 42.4 1.0
PA A:ANP221 3.6 21.6 1.0
O A:HOH227 3.6 23.8 1.0
CB A:ASP176 3.7 31.9 1.0
CB A:SER125 3.7 24.9 1.0
C A:GLY109 3.8 32.9 1.0
CG A:ASP176 4.0 35.4 1.0
CB A:THR110 4.0 31.5 1.0
NH2 A:ARG126 4.2 38.5 1.0
O1B A:ANP221 4.2 22.4 1.0
CA A:SER125 4.2 23.6 1.0
N A:THR110 4.3 31.2 1.0
CA A:THR110 4.3 31.4 1.0
PB A:ANP221 4.4 26.5 1.0
NH2 B:ARG126 4.5 34.4 1.0
O5' A:ANP221 4.5 20.7 1.0
NE A:ARG126 4.5 30.7 1.0
CA A:GLY109 4.6 33.6 1.0
N A:ARG126 4.6 23.6 1.0
O1A A:ANP221 4.7 17.1 1.0
CG2 A:THR110 4.8 30.4 1.0
CA A:ASP176 4.8 31.3 1.0
N A:ASP176 4.8 29.6 1.0
CZ A:ARG126 4.8 34.2 1.0
OG A:SER125 4.9 23.2 1.0

Magnesium binding site 2 out of 3 in 3fws

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Magnesium binding site 2 out of 3 in the Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions


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 Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg224

b:44.1
occ:1.00
O2G A:ANP221 1.7 33.8 1.0
O A:GLN174 2.1 30.3 1.0
PG A:ANP221 2.8 39.8 1.0
O1A A:ANP221 2.9 17.1 1.0
C A:GLN174 2.9 29.6 1.0
O1G A:ANP221 3.2 34.9 1.0
O3G A:ANP221 3.4 28.6 1.0
N A:ILE175 3.7 28.8 1.0
CA A:GLN174 3.8 29.9 1.0
CB A:GLN174 3.8 30.6 1.0
CA A:ILE175 3.9 28.5 1.0
O A:HOH230 4.3 28.1 1.0
N3B A:ANP221 4.3 28.0 1.0
PA A:ANP221 4.3 21.6 1.0
OD2 A:ASP176 4.5 39.3 1.0
C A:ILE175 4.5 30.3 1.0
C5' A:ANP221 4.7 24.5 1.0
NZ A:LYS196 4.7 32.7 1.0
N A:ASP176 4.9 29.6 1.0
O A:ILE175 5.0 30.1 1.0

Magnesium binding site 3 out of 3 in 3fws

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Magnesium binding site 3 out of 3 in the Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of the Cbs Domains From the Bacillus Subtilis Ccpn Repressor Complexed with Appnp, Phosphate and Magnesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg223

b:31.1
occ:1.00
O2B B:ANP221 2.6 20.0 1.0
N B:ARG126 2.8 25.1 1.0
NE B:ARG126 2.8 33.1 1.0
O B:GLY109 3.1 30.6 1.0
CB B:ARG126 3.1 26.1 1.0
O3A B:ANP221 3.4 18.8 1.0
NH1 A:ARG126 3.4 35.3 1.0
CA B:ARG126 3.5 26.8 1.0
CG B:ARG126 3.6 30.5 1.0
NH1 B:ARG126 3.6 37.8 1.0
CZ B:ARG126 3.6 33.3 1.0
CD B:ARG126 3.7 29.4 1.0
CB B:SER125 3.8 27.4 1.0
PB B:ANP221 3.8 20.5 1.0
C B:SER125 3.8 27.7 1.0
CZ A:ARG126 3.9 34.2 1.0
C B:GLY109 4.0 31.8 1.0
CA B:SER125 4.0 26.4 1.0
N B:LYS127 4.1 25.4 1.0
CD A:ARG126 4.2 23.3 1.0
NE A:ARG126 4.2 30.7 1.0
CA B:GLY109 4.3 30.7 1.0
C B:ARG126 4.3 26.0 1.0
OG B:SER125 4.4 24.0 1.0
OD2 B:ASP176 4.4 42.9 1.0
O1B B:ANP221 4.6 20.0 1.0
N3B B:ANP221 4.6 24.8 1.0
NH2 A:ARG126 4.7 38.5 1.0
PA B:ANP221 4.8 18.6 1.0
O2A B:ANP221 4.8 19.7 1.0
NH2 B:ARG126 4.9 34.4 1.0
OG1 B:THR110 5.0 34.6 1.0

Reference:

D.Chaix, K.De Guillen, D.L.Coq, F.Hoh, C.Roumestand, S.Aymerich, S.T.Arold, N.Declerck. Ligand Recognition By the Energy Sensor Domain of the Ccpn Repressor To Be Published.
Page generated: Mon Dec 14 08:09:26 2020

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