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Magnesium in PDB 3s68: Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0

Enzymatic activity of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0

All present enzymatic activity of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0:
2.1.1.6;

Protein crystallography data

The structure of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0, PDB code: 3s68 was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.42 / 1.85
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 50.604, 50.604, 168.584, 90.00, 90.00, 120.00
R / Rfree (%) 16.8 / 21.7

Other elements in 3s68:

The structure of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 (pdb code 3s68). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0, PDB code: 3s68:

Magnesium binding site 1 out of 1 in 3s68

Go back to Magnesium Binding Sites List in 3s68
Magnesium binding site 1 out of 1 in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg222

b:20.9
occ:1.00
 HO8 A:TCW227 1.7 28.5 1.0
O7 A:TCW227 2.1 26.4 1.0
OD1 A:ASP141 2.1 17.7 1.0
O A:HOH229 2.1 19.4 1.0
OD1 A:ASN170 2.1 20.7 1.0
OD2 A:ASP169 2.1 21.0 1.0
O8 A:TCW227 2.2 23.9 1.0
HO7 A:TCW227 2.5 31.5 1.0
C2 A:TCW227 2.9 26.4 1.0
C1 A:TCW227 2.9 31.8 1.0
HD22 A:ASN170 3.0 23.7 1.0
CG A:ASP141 3.0 23.6 1.0
CG A:ASN170 3.1 20.8 1.0
HZ1 A:LYS144 3.1 24.9 1.0
CG A:ASP169 3.2 25.9 1.0
HB3 A:ASP169 3.2 18.1 1.0
OD2 A:ASP141 3.3 21.5 1.0
HE2 A:SAM228 3.3 37.0 1.0
ND2 A:ASN170 3.4 19.8 1.0
HE3 A:SAM228 3.5 37.0 1.0
HZ2 A:LYS144 3.5 24.9 1.0
NZ A:LYS144 3.7 20.8 1.0
CB A:ASP169 3.7 15.2 1.0
CE A:SAM228 3.8 30.9 1.0
HE1 A:SAM228 3.9 37.0 1.0
HZ2 A:LYS46 4.1 22.9 1.0
OD1 A:ASP169 4.2 18.9 1.0
HB2 A:ASP169 4.2 18.1 1.0
HE3 A:LYS144 4.2 27.4 1.0
OE2 A:GLU199 4.2 23.5 1.0
C3 A:TCW227 4.2 30.2 1.0
HA A:VAL42 4.2 25.7 1.0
HD21 A:ASN170 4.2 23.7 1.0
C6 A:TCW227 4.3 28.6 1.0
HZ1 A:LYS46 4.3 22.9 1.0
HA A:ASP141 4.4 25.9 1.0
HZ3 A:LYS144 4.4 24.9 1.0
HB2 A:SAM228 4.4 28.6 1.0
CB A:ASP141 4.4 14.3 1.0
O A:MET40 4.4 27.4 1.0
CB A:ASN170 4.5 20.2 1.0
HB2 A:ASN170 4.6 24.1 1.0
CE A:LYS144 4.6 23.0 1.0
HG23 A:VAL42 4.6 24.6 1.0
H3 A:TCW227 4.6 36.1 1.0
HB2 A:MET40 4.7 34.5 1.0
O A:ASP141 4.7 21.6 1.0
NZ A:LYS46 4.7 19.2 1.0
HB2 A:ASP141 4.7 17.0 1.0
O10 A:TCW227 4.8 25.8 1.0
OE1 A:GLU199 4.8 25.0 1.0
HB A:VAL42 4.8 20.2 1.0
CA A:ASP141 4.8 21.6 1.0
HH A:TYR147 4.9 19.2 1.0
CD A:GLU199 4.9 31.5 1.0
C A:ASP169 5.0 18.2 1.0
CA A:ASP169 5.0 17.5 1.0

Reference:

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138
Page generated: Mon Aug 11 02:57:06 2025

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