Magnesium in PDB 7xjb: Rat-Comt, Opicapone,Sam and Mg Bond

All present enzymatic activity of Rat-Comt, Opicapone,Sam and Mg Bond:
2.1.1.6;

The structure of Rat-Comt, Opicapone,Sam and Mg Bond, PDB code: 7xjb was solved by K.Takebe, H.Iijima, M.Suzuki, N.Uzawa, T.Kuwada-Kusunose, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.00 / 2.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	166.158, 166.158, 125.931, 90, 90, 90
R / Rfree (%)	16.2 / 19.4

The structure of Rat-Comt, Opicapone,Sam and Mg Bond also contains other interesting chemical elements:

Chlorine	(Cl)	13 atoms
Sodium	(Na)	1 atom

The binding sites of Magnesium atom in the Rat-Comt, Opicapone,Sam and Mg Bond (pdb code 7xjb). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Rat-Comt, Opicapone,Sam and Mg Bond, PDB code: 7xjb:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Rat-Comt, Opicapone,Sam and Mg Bond


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Rat-Comt, Opicapone,Sam and Mg Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:31.4 occ:1.00 OD2 A:ASP169 1.9 41.6 1.0 O A:HOH411 2.0 32.6 1.0 O23 A:DNI302 2.0 30.1 1.0 O24 A:DNI302 2.0 29.7 1.0 OD1 A:ASN170 2.1 38.2 1.0 OD1 A:ASP141 2.1 36.8 1.0 C21 A:DNI302 2.9 32.5 1.0 C20 A:DNI302 2.9 34.2 1.0 CG A:ASP141 3.0 36.4 1.0 CG A:ASN170 3.1 35.8 1.0 CG A:ASP169 3.1 38.5 1.0 OD2 A:ASP141 3.3 36.1 1.0 ND2 A:ASN170 3.4 33.7 1.0 CB A:ASP169 3.7 32.2 1.0 NZ A:LYS144 3.8 30.8 1.0 OD1 A:ASP169 4.1 40.5 1.0 CE A:SAM301 4.1 43.1 1.0 OE2 A:GLU199 4.1 37.0 1.0 C22 A:DNI302 4.2 35.5 1.0 C19 A:DNI302 4.2 39.1 1.0 O A:MET40 4.4 35.1 1.0 CB A:ASN170 4.4 34.5 1.0 CB A:ASP141 4.4 35.3 1.0 NZ A:LYS46 4.5 46.0 1.0 OE1 A:GLU199 4.6 37.5 1.0 O26 A:DNI302 4.7 44.2 1.0 CE A:LYS144 4.7 32.6 1.0 CD A:GLU199 4.8 38.4 1.0 CA A:ASP141 4.9 32.9 1.0 O A:ASP141 4.9 32.6 1.0 N A:ASN170 5.0 33.0 1.0 N25 A:DNI302 5.0 41.0 1.0 CA A:ASP169 5.0 30.7 1.0 C A:ASP169 5.0 32.2 1.0

Magnesium binding site 2 out of 4 in the Rat-Comt, Opicapone,Sam and Mg Bond


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Rat-Comt, Opicapone,Sam and Mg Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:31.9 occ:1.00 O24 B:DNI302 2.0 30.4 1.0 OD2 B:ASP169 2.0 40.2 1.0 O B:HOH404 2.1 37.7 1.0 OD1 B:ASP141 2.1 38.1 1.0 O23 B:DNI302 2.1 28.7 1.0 OD1 B:ASN170 2.1 38.3 1.0 C20 B:DNI302 2.9 33.3 1.0 C21 B:DNI302 2.9 32.5 1.0 CG B:ASP141 2.9 36.3 1.0 OD2 B:ASP141 3.0 33.6 1.0 CG B:ASN170 3.1 35.6 1.0 CG B:ASP169 3.1 39.9 1.0 ND2 B:ASN170 3.5 33.8 1.0 CB B:ASP169 3.7 35.3 1.0 NZ B:LYS144 3.8 24.8 1.0 CE B:SAM301 3.9 40.4 1.0 OE2 B:GLU199 4.1 37.2 1.0 OD1 B:ASP169 4.2 43.0 1.0 C19 B:DNI302 4.2 36.3 1.0 O B:MET40 4.2 37.8 1.0 C22 B:DNI302 4.2 35.0 1.0 CB B:ASP141 4.3 36.2 1.0 CB B:ASN170 4.4 33.0 1.0 O27 B:DNI302 4.6 45.1 1.0 NZ B:LYS46 4.6 37.7 1.0 CE B:LYS144 4.7 27.4 1.0 OE1 B:GLU199 4.7 38.0 1.0 O B:ASP141 4.7 36.6 1.0 CA B:ASP141 4.8 33.4 1.0 CD B:GLU199 4.8 39.6 1.0 N25 B:DNI302 4.9 39.3 1.0

Magnesium binding site 3 out of 4 in the Rat-Comt, Opicapone,Sam and Mg Bond


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Rat-Comt, Opicapone,Sam and Mg Bond within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg303 b:34.3 occ:1.00 O24 C:DNI302 1.9 34.3 1.0 OD1 C:ASP141 2.0 43.1 1.0 O C:HOH402 2.0 34.4 1.0 OD2 C:ASP169 2.0 43.8 1.0 OD1 C:ASN170 2.1 42.0 1.0 O23 C:DNI302 2.2 32.3 1.0 CG C:ASP141 2.9 41.4 1.0 C20 C:DNI302 2.9 34.4 1.0 C21 C:DNI302 2.9 33.8 1.0 CG C:ASN170 3.0 37.6 1.0 OD2 C:ASP141 3.1 40.0 1.0 CG C:ASP169 3.1 39.7 1.0 ND2 C:ASN170 3.4 37.3 1.0 CB C:ASP169 3.7 31.5 1.0 NZ C:LYS144 3.8 32.3 1.0 CE C:SAM301 4.0 43.0 1.0 OD1 C:ASP169 4.1 42.5 1.0 OE2 C:GLU199 4.2 33.7 1.0 C19 C:DNI302 4.2 38.4 1.0 CB C:ASP141 4.3 38.2 1.0 C22 C:DNI302 4.3 37.7 1.0 O C:MET40 4.3 37.3 1.0 CB C:ASN170 4.4 34.1 1.0 O27 C:DNI302 4.5 49.5 1.0 NZ C:LYS46 4.7 39.0 1.0 OE1 C:GLU199 4.7 35.8 1.0 O C:ASP141 4.8 31.4 1.0 CA C:ASP141 4.8 34.0 1.0 CE C:LYS144 4.8 34.5 1.0 N25 C:DNI302 4.9 42.9 1.0 CD C:GLU199 4.9 37.2 1.0 CA C:ASP169 4.9 32.3 1.0 C C:ASP169 4.9 31.9 1.0 N C:ASN170 5.0 31.1 1.0 OH C:TYR147 5.0 34.8 1.0

Magnesium binding site 4 out of 4 in the Rat-Comt, Opicapone,Sam and Mg Bond


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Rat-Comt, Opicapone,Sam and Mg Bond within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg303 b:30.3 occ:1.00 O24 D:DNI302 2.0 30.4 1.0 OD2 D:ASP169 2.0 36.3 1.0 OD1 D:ASN170 2.0 41.6 1.0 OD1 D:ASP141 2.0 42.3 1.0 O D:HOH403 2.1 37.7 1.0 O23 D:DNI302 2.2 30.8 1.0 CG D:ASP141 2.9 40.8 1.0 CG D:ASN170 3.0 35.5 1.0 OD2 D:ASP141 3.0 40.0 1.0 C20 D:DNI302 3.0 36.9 1.0 CG D:ASP169 3.1 38.2 1.0 C21 D:DNI302 3.1 34.9 1.0 ND2 D:ASN170 3.3 31.9 1.0 CB D:ASP169 3.6 40.1 1.0 NZ D:LYS144 3.8 33.0 1.0 OD1 D:ASP169 4.1 38.6 1.0 CE D:SAM301 4.1 46.8 1.0 OE2 D:GLU199 4.2 34.8 1.0 O D:MET40 4.3 37.4 1.0 CB D:ASP141 4.3 39.9 1.0 CB D:ASN170 4.3 34.0 1.0 C19 D:DNI302 4.4 42.1 1.0 C22 D:DNI302 4.4 36.9 1.0 O27 D:DNI302 4.6 50.9 1.0 NZ D:LYS46 4.6 35.8 1.0 O D:ASP141 4.7 40.3 1.0 OE1 D:GLU199 4.8 36.3 1.0 CA D:ASP141 4.8 37.2 1.0 CE D:LYS144 4.8 34.0 1.0 C D:ASP169 4.9 36.9 1.0 N D:ASN170 4.9 35.1 1.0 CA D:ASP169 4.9 36.5 1.0 CD D:GLU199 4.9 37.1 1.0 OH D:TYR147 5.0 36.1 1.0

K.Takebe, H.Iijima, M.Suzuki, T.Kuwada-Kusunose, N.Uzawa. Rat-Comt, Opicapone,Sam and Mg Bond To Be Published.